# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13a1efe9-1854-4139-9e96-9830be9ac4a6/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 Al(HO)3 / Pbca (61) / materials id 626605](https://mdr.nims.go.jp/datasets/900b913a-1689-4def-97c8-263a0ba7d49f) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.002606220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.110039510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.642615429999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.964430640000000, 0.516415540000000, 0.164921250000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.535569360000000, 0.483584460000000, 0.664921250000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.464430640000000, 0.983584460000000, 0.835078750000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.035569360000000, 0.016415540000000, 0.335078750000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.035569360000000, 0.483584460000000, 0.835078750000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.464430640000000, 0.516415540000000, 0.335078750000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.535569360000000, 0.016415540000000, 0.164921250000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.964430640000000, 0.983584460000000, 0.664921250000000 ] mass: 26.981539 - symbol: H # 9 coordinates: [ 0.167571750000000, 0.606548310000000, 0.545621750000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.332428250000000, 0.393451690000000, 0.045621750000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.667571750000000, 0.893451690000000, 0.454378250000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.832428250000000, 0.106548310000000, 0.954378250000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.832428250000000, 0.393451690000000, 0.454378250000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.667571750000000, 0.606548310000000, 0.954378250000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.332428250000000, 0.106548310000000, 0.545621750000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.167571750000000, 0.893451690000000, 0.045621750000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.337390310000000, 0.697635770000000, 0.112283780000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.162609690000000, 0.302364230000000, 0.612283780000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.837390310000000, 0.802364230000000, 0.887716220000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.662609690000000, 0.197635770000000, 0.387716220000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.662609690000000, 0.302364230000000, 0.887716220000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.837390310000000, 0.697635770000000, 0.387716220000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.162609690000000, 0.197635770000000, 0.112283780000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.337390310000000, 0.802364230000000, 0.612283780000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.830670310000000, 0.695343440000000, 0.693766270000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.669329690000000, 0.304656560000000, 0.193766270000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.330670310000000, 0.804656560000000, 0.306233730000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.169329690000000, 0.195343440000000, 0.806233730000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.169329690000000, 0.304656560000000, 0.306233730000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.330670310000000, 0.695343440000000, 0.806233730000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.669329690000000, 0.195343440000000, 0.693766270000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.830670310000000, 0.804656560000000, 0.193766270000000 ] mass: 1.007940 - symbol: O # 33 coordinates: [ 0.361397040000000, 0.613720610000000, 0.519851620000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.138602960000000, 0.386279390000000, 0.019851620000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.861397040000000, 0.886279390000000, 0.480148380000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.638602960000000, 0.113720610000000, 0.980148380000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.638602960000000, 0.386279390000000, 0.480148380000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.861397040000000, 0.613720610000000, 0.980148380000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.138602960000000, 0.113720610000000, 0.519851620000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.361397040000000, 0.886279390000000, 0.019851620000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.266503290000000, 0.635422770000000, 0.196726530000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.233496710000000, 0.364577230000000, 0.696726530000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.766503290000000, 0.864577230000000, 0.803273470000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.733496710000000, 0.135422770000000, 0.303273470000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.733496710000000, 0.364577230000000, 0.803273470000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.766503290000000, 0.635422770000000, 0.303273470000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.233496710000000, 0.135422770000000, 0.196726530000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.266503290000000, 0.864577230000000, 0.696726530000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.863250970000000, 0.590283650000000, 0.669329460000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.636749030000000, 0.409716350000000, 0.169329460000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.363250970000000, 0.909716350000000, 0.330670540000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.136749030000000, 0.090283650000000, 0.830670540000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.136749030000000, 0.409716350000000, 0.330670540000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.363250970000000, 0.590283650000000, 0.830670540000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.636749030000000, 0.090283650000000, 0.669329460000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.863250970000000, 0.909716350000000, 0.169329460000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.199895805510752, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109769008016080, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.115705715254763 ] # c*unit_cell: lattice: - [ 5.002606220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.110039510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.642615429999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.964430640000000, 0.516415540000000, 0.164921250000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.535569360000000, 0.483584460000000, 0.664921250000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.464430640000000, 0.983584460000000, 0.835078750000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.035569360000000, 0.016415540000000, 0.335078750000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.035569360000000, 0.483584460000000, 0.835078750000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.464430640000000, 0.516415540000000, 0.335078750000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.535569360000000, 0.016415540000000, 0.164921250000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.964430640000000, 0.983584460000000, 0.664921250000000 ] mass: 26.981539 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.167571750000000, 0.606548310000000, 0.545621750000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.332428250000000, 0.393451690000000, 0.045621750000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.667571750000000, 0.893451690000000, 0.454378250000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.832428250000000, 0.106548310000000, 0.954378250000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.832428250000000, 0.393451690000000, 0.454378250000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.667571750000000, 0.606548310000000, 0.954378250000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.332428250000000, 0.106548310000000, 0.545621750000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.167571750000000, 0.893451690000000, 0.045621750000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.337390310000000, 0.697635770000000, 0.112283780000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.162609690000000, 0.302364230000000, 0.612283780000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.837390310000000, 0.802364230000000, 0.887716220000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.662609690000000, 0.197635770000000, 0.387716220000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.662609690000000, 0.302364230000000, 0.887716220000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.837390310000000, 0.697635770000000, 0.387716220000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.162609690000000, 0.197635770000000, 0.112283780000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.337390310000000, 0.802364230000000, 0.612283780000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.830670310000000, 0.695343440000000, 0.693766270000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.669329690000000, 0.304656560000000, 0.193766270000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.330670310000000, 0.804656560000000, 0.306233730000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.169329690000000, 0.195343440000000, 0.806233730000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.169329690000000, 0.304656560000000, 0.306233730000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.330670310000000, 0.695343440000000, 0.806233730000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.669329690000000, 0.195343440000000, 0.693766270000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.830670310000000, 0.804656560000000, 0.193766270000000 ] mass: 1.007940 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.361397040000000, 0.613720610000000, 0.519851620000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.138602960000000, 0.386279390000000, 0.019851620000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.861397040000000, 0.886279390000000, 0.480148380000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.638602960000000, 0.113720610000000, 0.980148380000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.638602960000000, 0.386279390000000, 0.480148380000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.861397040000000, 0.613720610000000, 0.980148380000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.138602960000000, 0.113720610000000, 0.519851620000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.361397040000000, 0.886279390000000, 0.019851620000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.266503290000000, 0.635422770000000, 0.196726530000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.233496710000000, 0.364577230000000, 0.696726530000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.766503290000000, 0.864577230000000, 0.803273470000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.733496710000000, 0.135422770000000, 0.303273470000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.733496710000000, 0.364577230000000, 0.803273470000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.766503290000000, 0.635422770000000, 0.303273470000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.233496710000000, 0.135422770000000, 0.196726530000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.266503290000000, 0.864577230000000, 0.696726530000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.863250970000000, 0.590283650000000, 0.669329460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.636749030000000, 0.409716350000000, 0.169329460000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.363250970000000, 0.909716350000000, 0.330670540000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.136749030000000, 0.090283650000000, 0.830670540000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.136749030000000, 0.409716350000000, 0.330670540000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.363250970000000, 0.590283650000000, 0.830670540000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.636749030000000, 0.090283650000000, 0.669329460000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.863250970000000, 0.909716350000000, 0.169329460000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 10.005212439999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.110039510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.642615429999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.482215320000000, 0.516415540000000, 0.164921250000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.982215320000000, 0.516415540000000, 0.164921250000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.267784680000000, 0.483584460000000, 0.664921250000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.767784680000000, 0.483584460000000, 0.664921250000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.232215320000000, 0.983584460000000, 0.835078750000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.732215320000000, 0.983584460000000, 0.835078750000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.017784680000000, 0.016415540000000, 0.335078750000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.517784680000000, 0.016415540000000, 0.335078750000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.017784680000000, 0.483584460000000, 0.835078750000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.517784680000000, 0.483584460000000, 0.835078750000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.232215320000000, 0.516415540000000, 0.335078750000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.732215320000000, 0.516415540000000, 0.335078750000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 13 coordinates: [ 0.267784680000000, 0.016415540000000, 0.164921250000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.767784680000000, 0.016415540000000, 0.164921250000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.482215320000000, 0.983584460000000, 0.664921250000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.982215320000000, 0.983584460000000, 0.664921250000000 ] mass: 26.981539 reduced_to: 15 - symbol: H # 17 coordinates: [ 0.083785875000000, 0.606548310000000, 0.545621750000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.583785875000000, 0.606548310000000, 0.545621750000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.166214125000000, 0.393451690000000, 0.045621750000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.666214125000000, 0.393451690000000, 0.045621750000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.333785875000000, 0.893451690000000, 0.454378250000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.833785875000000, 0.893451690000000, 0.454378250000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.416214125000000, 0.106548310000000, 0.954378250000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.916214125000000, 0.106548310000000, 0.954378250000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.416214125000000, 0.393451690000000, 0.454378250000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.916214125000000, 0.393451690000000, 0.454378250000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.333785875000000, 0.606548310000000, 0.954378250000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.833785875000000, 0.606548310000000, 0.954378250000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.166214125000000, 0.106548310000000, 0.545621750000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.666214125000000, 0.106548310000000, 0.545621750000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.083785875000000, 0.893451690000000, 0.045621750000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.583785875000000, 0.893451690000000, 0.045621750000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.168695155000000, 0.697635770000000, 0.112283780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.668695155000000, 0.697635770000000, 0.112283780000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.081304845000000, 0.302364230000000, 0.612283780000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.581304845000000, 0.302364230000000, 0.612283780000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.418695155000000, 0.802364230000000, 0.887716220000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.918695155000000, 0.802364230000000, 0.887716220000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.331304845000000, 0.197635770000000, 0.387716220000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.831304845000000, 0.197635770000000, 0.387716220000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.331304845000000, 0.302364230000000, 0.887716220000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.831304845000000, 0.302364230000000, 0.887716220000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.418695155000000, 0.697635770000000, 0.387716220000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.918695155000000, 0.697635770000000, 0.387716220000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.081304845000000, 0.197635770000000, 0.112283780000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.581304845000000, 0.197635770000000, 0.112283780000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.168695155000000, 0.802364230000000, 0.612283780000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.668695155000000, 0.802364230000000, 0.612283780000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 49 coordinates: [ 0.415335155000000, 0.695343440000000, 0.693766270000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.915335155000000, 0.695343440000000, 0.693766270000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.334664845000000, 0.304656560000000, 0.193766270000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.834664845000000, 0.304656560000000, 0.193766270000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 53 coordinates: [ 0.165335155000000, 0.804656560000000, 0.306233730000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.665335155000000, 0.804656560000000, 0.306233730000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.084664845000000, 0.195343440000000, 0.806233730000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.584664845000000, 0.195343440000000, 0.806233730000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.084664845000000, 0.304656560000000, 0.306233730000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.584664845000000, 0.304656560000000, 0.306233730000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.165335155000000, 0.695343440000000, 0.806233730000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.665335155000000, 0.695343440000000, 0.806233730000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.334664845000000, 0.195343440000000, 0.693766270000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.834664845000000, 0.195343440000000, 0.693766270000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.415335155000000, 0.804656560000000, 0.193766270000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.915335155000000, 0.804656560000000, 0.193766270000000 ] mass: 1.007940 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.180698520000000, 0.613720610000000, 0.519851620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.680698520000000, 0.613720610000000, 0.519851620000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.069301480000000, 0.386279390000000, 0.019851620000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.569301480000000, 0.386279390000000, 0.019851620000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.430698520000000, 0.886279390000000, 0.480148380000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.930698520000000, 0.886279390000000, 0.480148380000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.319301480000000, 0.113720610000000, 0.980148380000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.819301480000000, 0.113720610000000, 0.980148380000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.319301480000000, 0.386279390000000, 0.480148380000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.819301480000000, 0.386279390000000, 0.480148380000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.430698520000000, 0.613720610000000, 0.980148380000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.930698520000000, 0.613720610000000, 0.980148380000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.069301480000000, 0.113720610000000, 0.519851620000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.569301480000000, 0.113720610000000, 0.519851620000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.180698520000000, 0.886279390000000, 0.019851620000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.680698520000000, 0.886279390000000, 0.019851620000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.133251645000000, 0.635422770000000, 0.196726530000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.633251645000000, 0.635422770000000, 0.196726530000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.116748355000000, 0.364577230000000, 0.696726530000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.616748355000000, 0.364577230000000, 0.696726530000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.383251645000000, 0.864577230000000, 0.803273470000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.883251645000000, 0.864577230000000, 0.803273470000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.366748355000000, 0.135422770000000, 0.303273470000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.866748355000000, 0.135422770000000, 0.303273470000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.366748355000000, 0.364577230000000, 0.803273470000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.866748355000000, 0.364577230000000, 0.803273470000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.383251645000000, 0.635422770000000, 0.303273470000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.883251645000000, 0.635422770000000, 0.303273470000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.116748355000000, 0.135422770000000, 0.196726530000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.616748355000000, 0.135422770000000, 0.196726530000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.133251645000000, 0.864577230000000, 0.696726530000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.633251645000000, 0.864577230000000, 0.696726530000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.431625485000000, 0.590283650000000, 0.669329460000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.931625485000000, 0.590283650000000, 0.669329460000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.318374515000000, 0.409716350000000, 0.169329460000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.818374515000000, 0.409716350000000, 0.169329460000000 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.181625485000000, 0.909716350000000, 0.330670540000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.681625485000000, 0.909716350000000, 0.330670540000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.068374515000000, 0.090283650000000, 0.830670540000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.568374515000000, 0.090283650000000, 0.830670540000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.068374515000000, 0.409716350000000, 0.330670540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.568374515000000, 0.409716350000000, 0.330670540000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.181625485000000, 0.590283650000000, 0.830670540000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.681625485000000, 0.590283650000000, 0.830670540000000 ] mass: 15.999400 reduced_to: 107 - symbol: O # 109 coordinates: [ 0.318374515000000, 0.090283650000000, 0.669329460000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.818374515000000, 0.090283650000000, 0.669329460000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.431625485000000, 0.909716350000000, 0.169329460000000 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.931625485000000, 0.909716350000000, 0.169329460000000 ] mass: 15.999400 reduced_to: 111displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2367048600000000, -0.0088378800000000, 0.0004936400000000 ] - [ 0.0145038200000000, -0.0008291100000000, -0.0006567700000000 ] - [ 0.0009151000000000, 0.0013483800000000, -0.0013615800000000 ] - [ 0.0037711900000000, 0.0001011800000000, 0.0009778800000000 ] - [ 0.0012211400000000, 0.0005186100000000, 0.0010642000000000 ] - [ 0.0012083300000000, 0.0014643300000000, -0.0028581600000000 ] - [ 0.0059687000000000, -0.0004621500000000, -0.0007667000000000 ] - [ -0.0111205100000000, -0.0022863800000000, 0.0011787100000000 ] - [ 0.0063367800000000, -0.0002353800000000, 0.0015622500000000 ] - [ -0.0185014200000000, 0.0104184100000000, -0.0082785300000000 ] - [ 0.0296495200000000, -0.0039789500000000, -0.0253125800000000 ] - [ 0.0298978200000000, -0.0060633000000000, 0.0245998000000000 ] - [ 0.0004993100000000, 0.0008435200000000, 0.0010427300000000 ] - [ 0.0045769800000000, -0.0000910200000000, -0.0003994700000000 ] - [ -0.0057485700000000, -0.0012062400000000, -0.0009174900000000 ] - [ 0.0035751300000000, 0.0014474500000000, 0.0003688200000000 ] - [ 0.0016232200000000, -0.0003183100000000, -0.0001815500000000 ] - [ -0.0037898900000000, 0.0006281900000000, 0.0014618400000000 ] - [ 0.0096652500000000, 0.0010822900000000, 0.0051369200000000 ] - [ 0.0121674300000000, -0.0097360100000000, -0.0088487200000000 ] - [ 0.0001238500000000, -0.0007373300000000, -0.0007051700000000 ] - [ 0.0010296300000000, 0.0003682300000000, 0.0007295000000000 ] - [ -0.0020292300000000, -0.0005390800000000, 0.0004518800000000 ] - [ 0.0016736400000000, -0.0001496100000000, -0.0003684900000000 ] - [ -0.0089002300000000, 0.0017024200000000, 0.0001798100000000 ] - [ 0.0029337900000000, 0.0002010900000000, -0.0009610500000000 ] - [ 0.0037897500000000, -0.0060431600000000, 0.0118686200000000 ] - [ 0.0018571500000000, 0.0000181800000000, -0.0014304900000000 ] - [ 0.0006312600000000, -0.0001061700000000, -0.0001746900000000 ] - [ 0.0005011900000000, -0.0002582600000000, 0.0005112800000000 ] - [ 0.0013228800000000, 0.0000956300000000, -0.0002517200000000 ] - [ -0.0035889900000000, 0.0012912100000000, 0.0000257000000000 ] - [ 0.0015939600000000, -0.0021553800000000, 0.0013911500000000 ] - [ 0.0040546400000000, 0.0084853700000000, -0.0037593500000000 ] - [ 0.0008252200000000, 0.0000393500000000, -0.0001097100000000 ] - [ -0.0006626800000000, -0.0012774100000000, 0.0012868000000000 ] - [ -0.0002278400000000, -0.0037344100000000, 0.0017489700000000 ] - [ 0.0005048500000000, -0.0000654800000000, -0.0002041300000000 ] - [ -0.0002473600000000, 0.0016521900000000, -0.0015881600000000 ] - [ 0.0007726600000000, -0.0002775100000000, 0.0003036400000000 ] - [ -0.0006136600000000, 0.0014841200000000, 0.0023990100000000 ] - [ 0.0012640000000000, -0.0005369900000000, -0.0006744100000000 ] - [ -0.0052247000000000, -0.0019498200000000, 0.0000633500000000 ] - [ 0.0005437600000000, 0.0007943200000000, 0.0004727300000000 ] - [ 0.0014609400000000, 0.0012061400000000, 0.0000983900000000 ] - [ -0.0005981900000000, -0.0048055900000000, 0.0017905700000000 ] - [ 0.0002280700000000, -0.0009107200000000, -0.0004066200000000 ] - [ -0.0005662800000000, 0.0008319600000000, 0.0007768100000000 ] - [ -0.0000590700000000, -0.0009611100000000, 0.0001746900000000 ] - [ 0.0006799300000000, -0.0007182700000000, -0.0002161100000000 ] - [ -0.0025267900000000, 0.0106886200000000, -0.0022625100000000 ] - [ 0.0005938300000000, -0.0011570500000000, 0.0005047100000000 ] - [ 0.0011772400000000, -0.0010374900000000, -0.0003757900000000 ] - [ 0.0015878900000000, 0.0107662700000000, 0.0054663300000000 ] - [ 0.0002431300000000, -0.0001937300000000, 0.0003045300000000 ] - [ -0.0004191900000000, -0.0020322600000000, -0.0009586500000000 ] - [ 0.0015005600000000, 0.0015280100000000, -0.0004379400000000 ] - [ 0.0006755300000000, -0.0047619800000000, 0.0011378400000000 ] - [ 0.0006703700000000, -0.0013292700000000, 0.0002908500000000 ] - [ -0.0009856300000000, 0.0001738900000000, -0.0002507900000000 ] - [ -0.0004993800000000, 0.0000962700000000, -0.0001745500000000 ] - [ 0.0002206900000000, -0.0008894500000000, -0.0001544900000000 ] - [ -0.0038456400000000, -0.0067582800000000, 0.0020872900000000 ] - [ 0.0017167100000000, 0.0015042100000000, -0.0005267800000000 ] - [ -0.0031622200000000, 0.0011351800000000, 0.0031857000000000 ] - [ -0.0005910200000000, -0.0003074900000000, -0.0042384000000000 ] - [ -0.0086694800000000, -0.0001481900000000, -0.0016810300000000 ] - [ 0.0263341000000000, -0.0044428200000000, 0.0017299600000000 ] - [ 0.0029651100000000, 0.0036951700000000, 0.0014462500000000 ] - [ -0.0026349400000000, -0.0015171200000000, -0.0017057600000000 ] - [ 0.0013441700000000, -0.0008744000000000, -0.0025856500000000 ] - [ -0.0018041500000000, 0.0006503100000000, -0.0002070100000000 ] - [ 0.0045926500000000, -0.0033218300000000, 0.0052076200000000 ] - [ -0.0032661100000000, 0.0001218200000000, -0.0023022700000000 ] - [ 0.0275965700000000, -0.0032997100000000, 0.0006892200000000 ] - [ -0.0046545300000000, 0.0015709700000000, -0.0001448100000000 ] - [ -0.0014475100000000, 0.0001438400000000, 0.0012902300000000 ] - [ 0.0030106800000000, 0.0026591500000000, 0.0001564200000000 ] - [ -0.0015676800000000, 0.0002506300000000, 0.0003946600000000 ] - [ -0.0001821000000000, -0.0058794000000000, 0.0044185500000000 ] - [ -0.0078073900000000, 0.0032534900000000, -0.0002212400000000 ] - [ 0.0476198000000000, 0.0225124800000000, -0.0009912200000000 ] - [ -0.0019780700000000, -0.0010664800000000, 0.0000846800000000 ] - [ 0.0010847300000000, 0.0005331100000000, 0.0009173800000000 ] - [ 0.0008646000000000, 0.0020156600000000, -0.0018431600000000 ] - [ -0.0012702800000000, -0.0004785100000000, 0.0007305700000000 ] - [ 0.0037657500000000, -0.0057034300000000, 0.0030265300000000 ] - [ -0.0029881400000000, 0.0014713000000000, -0.0005824000000000 ] - [ 0.0030890600000000, -0.0021740700000000, -0.0009836600000000 ] - [ -0.0028214500000000, -0.0002437800000000, 0.0000033200000000 ] - [ 0.0325384500000000, -0.0078647200000000, -0.0137581500000000 ] - [ -0.0073757900000000, -0.0007705500000000, -0.0010049200000000 ] - [ -0.0029621000000000, -0.0015311200000000, 0.0005759700000000 ] - [ 0.0008152100000000, 0.0056489500000000, -0.0012383800000000 ] - [ -0.0011244300000000, 0.0004371400000000, -0.0001632400000000 ] - [ 0.0018558100000000, -0.0011084000000000, 0.0001856800000000 ] - [ 0.0032200600000000, -0.0009535200000000, -0.0008562300000000 ] - [ -0.0029516900000000, -0.0006854400000000, 0.0004972500000000 ] - [ 0.0392330500000000, 0.0160960000000000, -0.0005237200000000 ] - [ -0.0087985900000000, 0.0033358700000000, 0.0002433400000000 ] - [ -0.0015576800000000, 0.0017942100000000, -0.0000693800000000 ] - [ -0.0001664000000000, -0.0064381000000000, -0.0031890100000000 ] - [ -0.0018963600000000, -0.0006205700000000, -0.0006284800000000 ] - [ 0.0020666200000000, 0.0006546400000000, 0.0006870900000000 ] - [ -0.0079515800000000, -0.0001688000000000, 0.0015379800000000 ] - [ 0.0242948500000000, -0.0028018100000000, 0.0039308500000000 ] - [ -0.0017991500000000, -0.0001091500000000, -0.0016856900000000 ] - [ 0.0008300600000000, -0.0019642400000000, 0.0023251100000000 ] - [ 0.0004514500000000, -0.0005173100000000, 0.0004712200000000 ] - [ -0.0010173100000000, -0.0002918700000000, 0.0005305000000000 ] - [ 0.0051744700000000, 0.0038921500000000, -0.0006419900000000 ] - [ -0.0031978100000000, 0.0000614800000000, 0.0006016100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2366802300000000, 0.0067640600000000, -0.0018058000000000 ] - [ -0.0146092600000000, -0.0011161400000000, 0.0009115500000000 ] - [ -0.0007905200000000, 0.0006054600000000, 0.0016270000000000 ] - [ -0.0036729200000000, 0.0018316100000000, -0.0007242700000000 ] - [ -0.0013135900000000, 0.0014213400000000, -0.0013260700000000 ] - [ -0.0013262400000000, 0.0004856500000000, 0.0025950300000000 ] - [ -0.0058556700000000, -0.0014833900000000, 0.0005147500000000 ] - [ 0.0112393500000000, 0.0003395300000000, -0.0014383900000000 ] - [ -0.0062235400000000, 0.0021781300000000, -0.0018361700000000 ] - [ 0.0185551100000000, -0.0084610300000000, 0.0081379900000000 ] - [ -0.0300099100000000, 0.0020459600000000, 0.0253572800000000 ] - [ -0.0297599600000000, 0.0041080200000000, -0.0245390600000000 ] - [ -0.0003794000000000, -0.0027955400000000, -0.0007926100000000 ] - [ -0.0044802800000000, -0.0018515300000000, 0.0006574900000000 ] - [ 0.0056350400000000, 0.0031471300000000, 0.0011816700000000 ] - [ -0.0036856200000000, 0.0004992800000000, -0.0001112900000000 ] - [ -0.0021831300000000, -0.0000906500000000, 0.0002888300000000 ] - [ 0.0032212700000000, -0.0010400300000000, -0.0013605400000000 ] - [ -0.0091084800000000, -0.0006931000000000, -0.0050215200000000 ] - [ -0.0114798800000000, 0.0099997200000000, 0.0088263900000000 ] - [ -0.0006706700000000, 0.0011395000000000, 0.0006026300000000 ] - [ -0.0015845200000000, 0.0000400200000000, -0.0008330200000000 ] - [ 0.0025914400000000, 0.0001325800000000, -0.0005568400000000 ] - [ -0.0011080800000000, -0.0002604900000000, 0.0002617400000000 ] - [ 0.0094894600000000, -0.0012824100000000, -0.0003033200000000 ] - [ -0.0023782400000000, 0.0002064400000000, 0.0008616000000000 ] - [ -0.0043699600000000, 0.0056823000000000, -0.0120964600000000 ] - [ -0.0024135400000000, -0.0004230300000000, 0.0013192600000000 ] - [ -0.0000752700000000, -0.0003020900000000, 0.0002805900000000 ] - [ 0.0000592400000000, -0.0001486300000000, -0.0004063200000000 ] - [ -0.0018801400000000, 0.0003152100000000, 0.0003553800000000 ] - [ 0.0030209400000000, -0.0008844200000000, 0.0000799200000000 ] - [ -0.0019669300000000, 0.0026225100000000, -0.0013458300000000 ] - [ -0.0042928500000000, -0.0079014600000000, 0.0038618200000000 ] - [ -0.0004581100000000, -0.0004785900000000, 0.0001744200000000 ] - [ 0.0010268800000000, 0.0008378300000000, -0.0012385600000000 ] - [ -0.0001351100000000, 0.0032611400000000, -0.0017931600000000 ] - [ -0.0008703700000000, -0.0003721500000000, 0.0001421500000000 ] - [ 0.0006137200000000, -0.0012121300000000, 0.0015344500000000 ] - [ -0.0004112700000000, 0.0007186000000000, -0.0003583800000000 ] - [ 0.0009832200000000, -0.0019302100000000, -0.0024610200000000 ] - [ -0.0009040500000000, 0.0000941700000000, 0.0006118100000000 ] - [ 0.0048145100000000, 0.0023956600000000, -0.0001086000000000 ] - [ -0.0009109100000000, -0.0003506500000000, -0.0005285900000000 ] - [ -0.0010931300000000, -0.0007674600000000, -0.0000378000000000 ] - [ 0.0009539100000000, 0.0052629700000000, -0.0017405200000000 ] - [ -0.0005912100000000, 0.0004692800000000, 0.0004662600000000 ] - [ 0.0001981400000000, -0.0012699100000000, -0.0007138400000000 ] - [ 0.0003602500000000, -0.0003359800000000, -0.0004921300000000 ] - [ -0.0003772100000000, -0.0005814700000000, -0.0001097000000000 ] - [ 0.0021811000000000, -0.0094830800000000, 0.0019530000000000 ] - [ -0.0009013900000000, 0.0024305000000000, -0.0008235200000000 ] - [ -0.0008676600000000, 0.0023464000000000, 0.0007089000000000 ] - [ -0.0012731300000000, -0.0094678200000000, -0.0051391500000000 ] - [ -0.0005434400000000, -0.0010976500000000, 0.0000184100000000 ] - [ 0.0001193600000000, 0.0007472100000000, 0.0012891700000000 ] - [ -0.0017980700000000, -0.0002360000000000, 0.0007594400000000 ] - [ -0.0009786000000000, 0.0060339700000000, -0.0007907800000000 ] - [ -0.0003650500000000, 0.0000344000000000, 0.0000342400000000 ] - [ 0.0012830600000000, -0.0014668100000000, 0.0005747200000000 ] - [ 0.0001990200000000, -0.0013940100000000, -0.0001488700000000 ] - [ -0.0005238600000000, -0.0004078300000000, -0.0001695700000000 ] - [ 0.0041709000000000, 0.0080188100000000, -0.0024176600000000 ] - [ -0.0014178900000000, -0.0002047900000000, 0.0002018300000000 ] - [ 0.0025767700000000, 0.0002865900000000, -0.0011884500000000 ] - [ 0.0000232000000000, 0.0017362800000000, 0.0062281800000000 ] - [ 0.0092247900000000, -0.0012667700000000, 0.0036802500000000 ] - [ -0.0255224900000000, 0.0025894200000000, -0.0001745900000000 ] - [ -0.0035515000000000, -0.0051121800000000, -0.0034530600000000 ] - [ 0.0020540200000000, 0.0000933500000000, -0.0002994300000000 ] - [ -0.0007738500000000, 0.0023028400000000, 0.0005902800000000 ] - [ 0.0023810300000000, 0.0007741200000000, -0.0017906300000000 ] - [ -0.0040336600000000, 0.0018938400000000, -0.0072388300000000 ] - [ 0.0038594700000000, -0.0015426200000000, 0.0002911300000000 ] - [ -0.0281005100000000, 0.0047822500000000, -0.0027411500000000 ] - [ 0.0040766900000000, -0.0001506000000000, -0.0018435800000000 ] - [ 0.0020229200000000, 0.0012802900000000, 0.0007085100000000 ] - [ -0.0024412000000000, -0.0012417400000000, 0.0018452200000000 ] - [ 0.0009822300000000, -0.0016799100000000, 0.0016135600000000 ] - [ -0.0003914300000000, 0.0044334100000000, -0.0024093100000000 ] - [ 0.0083712900000000, -0.0025343200000000, 0.0000671500000000 ] - [ -0.0445305500000000, -0.0196898000000000, 0.0012654400000000 ] - [ 0.0014447500000000, 0.0003254300000000, -0.0002290600000000 ] - [ -0.0016029100000000, -0.0012688800000000, -0.0010590600000000 ] - [ -0.0003448500000000, -0.0027278500000000, 0.0019660200000000 ] - [ 0.0017980700000000, -0.0002634800000000, -0.0005920300000000 ] - [ -0.0043122400000000, 0.0064817400000000, -0.0028975900000000 ] - [ 0.0024615800000000, -0.0007228400000000, 0.0007198000000000 ] - [ -0.0036323500000000, 0.0014223600000000, 0.0011214500000000 ] - [ 0.0022983400000000, -0.0004929000000000, 0.0001444500000000 ] - [ -0.0324064900000000, 0.0091957100000000, 0.0145643100000000 ] - [ 0.0079167300000000, 0.0014962800000000, 0.0011360800000000 ] - [ 0.0024267200000000, 0.0022724800000000, -0.0007209000000000 ] - [ -0.0013351700000000, -0.0049230200000000, 0.0011008000000000 ] - [ 0.0016513200000000, -0.0011783800000000, 0.0000155400000000 ] - [ -0.0013178200000000, 0.0003627300000000, -0.0003346300000000 ] - [ -0.0030267700000000, -0.0000460800000000, 0.0017480400000000 ] - [ 0.0031411300000000, -0.0003042800000000, 0.0004190100000000 ] - [ -0.0423068100000000, -0.0169568500000000, 0.0015406400000000 ] - [ 0.0085851900000000, -0.0023148100000000, 0.0006669200000000 ] - [ 0.0017434700000000, -0.0008013000000000, -0.0008446500000000 ] - [ 0.0003609500000000, 0.0074380900000000, 0.0022793400000000 ] - [ 0.0017003100000000, -0.0003829600000000, -0.0002769100000000 ] - [ -0.0022581700000000, -0.0016612600000000, -0.0016009600000000 ] - [ 0.0077515600000000, 0.0011741700000000, -0.0024539900000000 ] - [ -0.0242569100000000, 0.0035332200000000, -0.0044309400000000 ] - [ 0.0019698700000000, -0.0008941900000000, 0.0007772400000000 ] - [ -0.0006226900000000, 0.0009814100000000, -0.0032195300000000 ] - [ -0.0006477700000000, -0.0004725700000000, 0.0004393600000000 ] - [ 0.0008282200000000, -0.0007059400000000, 0.0003796200000000 ] - [ -0.0049853100000000, -0.0028772400000000, 0.0015607800000000 ] - [ 0.0033937600000000, 0.0009318900000000, 0.0003098100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0080688500000000, -0.1877250400000000, -0.0029685400000000 ] - [ 0.0000888000000000, -0.0076937300000000, -0.0005372900000000 ] - [ 0.0004269400000000, -0.0057232400000000, -0.0010065400000000 ] - [ -0.0008106500000000, -0.0039617500000000, -0.0003401200000000 ] - [ -0.0005483500000000, 0.0049526700000000, 0.0002781200000000 ] - [ 0.0003998500000000, 0.0049587700000000, -0.0017707200000000 ] - [ -0.0004562800000000, 0.0023691700000000, -0.0004871000000000 ] - [ 0.0013830700000000, 0.0111578900000000, 0.0000362100000000 ] - [ -0.0011497500000000, -0.0030488500000000, 0.0013311400000000 ] - [ 0.0094889200000000, -0.0214252900000000, 0.0074572300000000 ] - [ -0.0050994700000000, -0.0258535500000000, -0.0074775900000000 ] - [ -0.0031144200000000, -0.0258519700000000, 0.0073188700000000 ] - [ -0.0017953700000000, 0.0078626200000000, 0.0005018400000000 ] - [ -0.0008070900000000, 0.0065675900000000, 0.0004191900000000 ] - [ 0.0021215300000000, 0.0058647900000000, 0.0010536600000000 ] - [ -0.0005315900000000, 0.0029608800000000, 0.0003676600000000 ] - [ -0.0008654500000000, -0.0003112200000000, -0.0002499000000000 ] - [ 0.0008949000000000, -0.0018809500000000, 0.0005551700000000 ] - [ 0.0064691100000000, -0.0000158200000000, 0.0038899300000000 ] - [ -0.0076353100000000, -0.0000022400000000, -0.0009240900000000 ] - [ -0.0011304700000000, 0.0016375900000000, 0.0001649200000000 ] - [ 0.0004351200000000, 0.0004354500000000, 0.0004103400000000 ] - [ 0.0004767000000000, 0.0016395100000000, 0.0004416800000000 ] - [ 0.0000451000000000, -0.0001216600000000, 0.0000200100000000 ] - [ 0.0055211500000000, -0.0010819300000000, -0.0050635400000000 ] - [ 0.0005087500000000, 0.0000093500000000, 0.0001145200000000 ] - [ -0.0053217200000000, -0.0007821000000000, -0.0015571700000000 ] - [ 0.0003127900000000, -0.0010278700000000, -0.0007924800000000 ] - [ 0.0003322100000000, 0.0001595500000000, -0.0000892600000000 ] - [ -0.0001100300000000, 0.0003629900000000, 0.0000045400000000 ] - [ -0.0004951000000000, 0.0002636700000000, 0.0001928800000000 ] - [ 0.0006793100000000, 0.0030137600000000, -0.0008426100000000 ] - [ -0.0021093300000000, 0.0006332800000000, -0.0004499400000000 ] - [ 0.0057340800000000, 0.0074512200000000, -0.0013650100000000 ] - [ 0.0001597200000000, 0.0001216300000000, -0.0001359400000000 ] - [ 0.0004450000000000, 0.0013173600000000, -0.0014137200000000 ] - [ -0.0009109300000000, 0.0032866600000000, -0.0028870300000000 ] - [ -0.0000781700000000, -0.0003218800000000, -0.0001324400000000 ] - [ 0.0009470200000000, 0.0011646700000000, -0.0015412800000000 ] - [ -0.0003384300000000, 0.0008528600000000, -0.0001791200000000 ] - [ 0.0014653300000000, 0.0011333200000000, 0.0022082200000000 ] - [ -0.0007743800000000, 0.0005346800000000, 0.0003421800000000 ] - [ -0.0019504800000000, 0.0073293700000000, 0.0039059500000000 ] - [ -0.0005492900000000, 0.0007079000000000, 0.0002880900000000 ] - [ 0.0005408300000000, 0.0009103300000000, 0.0000714100000000 ] - [ -0.0020303300000000, 0.0080418900000000, -0.0005303500000000 ] - [ -0.0005029100000000, 0.0000146500000000, 0.0002337600000000 ] - [ 0.0001411200000000, -0.0005167900000000, 0.0003032400000000 ] - [ 0.0001284000000000, -0.0001656200000000, -0.0006175100000000 ] - [ 0.0001411300000000, -0.0006722100000000, -0.0001214900000000 ] - [ 0.0116360800000000, 0.0130254300000000, -0.0024064300000000 ] - [ -0.0016013900000000, 0.0017311400000000, -0.0002167200000000 ] - [ -0.0013741700000000, 0.0011340100000000, 0.0001392100000000 ] - [ 0.0027790200000000, 0.0067278900000000, 0.0034616100000000 ] - [ -0.0001061600000000, -0.0004145700000000, 0.0003948000000000 ] - [ -0.0001682100000000, 0.0009825500000000, 0.0015817200000000 ] - [ 0.0006742000000000, 0.0015644200000000, -0.0002349500000000 ] - [ -0.0065166400000000, 0.0107859400000000, -0.0080886700000000 ] - [ -0.0003262700000000, -0.0002548500000000, -0.0001607800000000 ] - [ 0.0013066500000000, -0.0005383300000000, -0.0011607800000000 ] - [ 0.0001906200000000, -0.0000206100000000, -0.0000932500000000 ] - [ -0.0003298000000000, -0.0002030700000000, -0.0001207500000000 ] - [ -0.0025717600000000, 0.0125780000000000, -0.0000609500000000 ] - [ 0.0007205700000000, 0.0010036700000000, -0.0002427100000000 ] - [ 0.0022646400000000, 0.0027680100000000, -0.0005327000000000 ] - [ -0.0010814200000000, 0.0056889900000000, -0.0004411700000000 ] - [ -0.0039751700000000, 0.0007447200000000, -0.0012627400000000 ] - [ -0.0082284300000000, 0.0274560400000000, 0.0075222500000000 ] - [ -0.0008701300000000, -0.0062380300000000, -0.0032247000000000 ] - [ -0.0006208600000000, -0.0016792500000000, -0.0014183000000000 ] - [ -0.0005772300000000, -0.0035363600000000, -0.0018391500000000 ] - [ 0.0004985300000000, -0.0014244000000000, -0.0011965100000000 ] - [ -0.0029574600000000, 0.0041460400000000, 0.0027339300000000 ] - [ 0.0024882500000000, 0.0004231500000000, 0.0002016500000000 ] - [ -0.0089662100000000, 0.0305135100000000, -0.0164220800000000 ] - [ -0.0008005300000000, 0.0026788600000000, -0.0006089300000000 ] - [ 0.0002900500000000, -0.0003580800000000, 0.0011652300000000 ] - [ -0.0002359000000000, -0.0027222300000000, 0.0015978000000000 ] - [ 0.0005189200000000, -0.0025171300000000, 0.0013972000000000 ] - [ -0.0023317100000000, -0.0067539800000000, 0.0029044300000000 ] - [ 0.0031782600000000, 0.0041668800000000, 0.0013211300000000 ] - [ 0.0207401600000000, 0.0363649300000000, -0.0047177000000000 ] - [ -0.0004892900000000, 0.0005105600000000, 0.0000028600000000 ] - [ 0.0001468200000000, 0.0002227600000000, -0.0017663900000000 ] - [ 0.0009426000000000, -0.0036831700000000, 0.0016771400000000 ] - [ 0.0000264000000000, -0.0009161900000000, 0.0003244400000000 ] - [ -0.0007229300000000, -0.0073396000000000, 0.0011402500000000 ] - [ 0.0004522000000000, -0.0014351300000000, 0.0003858300000000 ] - [ -0.0020685400000000, 0.0028702800000000, -0.0019895000000000 ] - [ 0.0005298600000000, 0.0002037000000000, -0.0004609200000000 ] - [ -0.0054589500000000, 0.0320481500000000, 0.0180149800000000 ] - [ -0.0032203100000000, 0.0019690800000000, -0.0012011600000000 ] - [ -0.0010185800000000, -0.0019947200000000, 0.0002746200000000 ] - [ 0.0020667600000000, -0.0091035400000000, 0.0010229400000000 ] - [ 0.0008749800000000, -0.0013138500000000, -0.0000391900000000 ] - [ -0.0003734100000000, -0.0012709000000000, -0.0000632400000000 ] - [ -0.0000617400000000, 0.0025477600000000, 0.0026633700000000 ] - [ 0.0008557700000000, 0.0007235000000000, 0.0003076100000000 ] - [ 0.0045905200000000, 0.0324498500000000, 0.0021456600000000 ] - [ 0.0044728100000000, 0.0053706100000000, 0.0019471000000000 ] - [ 0.0017805400000000, -0.0019008000000000, -0.0003760800000000 ] - [ -0.0013033300000000, -0.0060386400000000, -0.0012446400000000 ] - [ 0.0000790100000000, -0.0015235300000000, -0.0007606700000000 ] - [ 0.0000814100000000, -0.0036913900000000, -0.0014093500000000 ] - [ -0.0025999900000000, 0.0022304600000000, 0.0009811200000000 ] - [ 0.0006562800000000, 0.0289518400000000, -0.0022700600000000 ] - [ 0.0036979000000000, 0.0016768300000000, 0.0011642800000000 ] - [ -0.0011363200000000, 0.0047499200000000, 0.0004398900000000 ] - [ -0.0000434100000000, -0.0024844100000000, 0.0004184100000000 ] - [ 0.0003364600000000, -0.0016143100000000, 0.0004741800000000 ] - [ 0.0014475200000000, -0.0086452100000000, -0.0005042300000000 ] - [ -0.0002902700000000, -0.0009256000000000, 0.0002997800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0074676200000000, 0.1857554400000000, 0.0028550400000000 ] - [ -0.0001984500000000, 0.0057427800000000, 0.0007926500000000 ] - [ -0.0003145600000000, 0.0076828400000000, 0.0012651900000000 ] - [ 0.0009188000000000, 0.0059043600000000, 0.0005943600000000 ] - [ 0.0004306000000000, -0.0030127300000000, -0.0005481800000000 ] - [ -0.0005032900000000, -0.0030069000000000, 0.0015001400000000 ] - [ 0.0005655300000000, -0.0043149000000000, 0.0002337900000000 ] - [ -0.0012435000000000, -0.0131049900000000, -0.0002347400000000 ] - [ 0.0012642000000000, 0.0049967300000000, -0.0015834400000000 ] - [ -0.0093897600000000, 0.0234145800000000, -0.0076066300000000 ] - [ 0.0050725900000000, 0.0238929300000000, 0.0071641200000000 ] - [ 0.0029098000000000, 0.0238945000000000, -0.0076199200000000 ] - [ 0.0018447600000000, -0.0097996700000000, -0.0002541200000000 ] - [ 0.0009527800000000, -0.0085229100000000, -0.0001631500000000 ] - [ -0.0022319600000000, -0.0039188000000000, -0.0007921700000000 ] - [ 0.0004171800000000, -0.0010133200000000, -0.0001118800000000 ] - [ 0.0003072200000000, -0.0000973900000000, 0.0003544300000000 ] - [ -0.0014551700000000, 0.0014687900000000, -0.0004531600000000 ] - [ -0.0058917100000000, 0.0004209800000000, -0.0037708300000000 ] - [ 0.0082352600000000, 0.0004233800000000, 0.0010122200000000 ] - [ 0.0005763700000000, -0.0012390700000000, -0.0002649500000000 ] - [ -0.0009826800000000, -0.0000300400000000, -0.0005108900000000 ] - [ 0.0000833800000000, -0.0020493100000000, -0.0005563800000000 ] - [ 0.0005182200000000, -0.0002850900000000, -0.0001243000000000 ] - [ -0.0049539300000000, 0.0015083600000000, 0.0049617000000000 ] - [ 0.0000468300000000, 0.0003986700000000, -0.0002168200000000 ] - [ 0.0047630200000000, 0.0003768100000000, 0.0014361500000000 ] - [ -0.0008700100000000, 0.0006200500000000, 0.0006913000000000 ] - [ 0.0002168500000000, -0.0005652400000000, 0.0001936000000000 ] - [ 0.0006719600000000, -0.0007670800000000, 0.0001004000000000 ] - [ -0.0000630300000000, 0.0001427400000000, -0.0000869600000000 ] - [ -0.0012191600000000, -0.0025956800000000, 0.0009327600000000 ] - [ 0.0017456700000000, -0.0001932000000000, 0.0004994800000000 ] - [ -0.0059388700000000, -0.0069700600000000, 0.0014319800000000 ] - [ 0.0002023900000000, -0.0005635600000000, 0.0001911900000000 ] - [ -0.0000837600000000, -0.0017581000000000, 0.0014562400000000 ] - [ 0.0005475200000000, -0.0037588600000000, 0.0028258500000000 ] - [ -0.0002826200000000, -0.0001283800000000, 0.0000800100000000 ] - [ -0.0005952700000000, -0.0007082500000000, 0.0015026900000000 ] - [ 0.0006975100000000, -0.0003990900000000, 0.0001322900000000 ] - [ -0.0011128800000000, -0.0015733400000000, -0.0022646500000000 ] - [ 0.0011320200000000, -0.0009768200000000, -0.0003948900000000 ] - [ 0.0014809600000000, -0.0068490400000000, -0.0038587400000000 ] - [ 0.0001878200000000, -0.0002664700000000, -0.0003426400000000 ] - [ -0.0001790200000000, -0.0004555700000000, -0.0000213400000000 ] - [ 0.0024208000000000, -0.0076309400000000, 0.0005473300000000 ] - [ 0.0001433900000000, -0.0004671700000000, -0.0001838300000000 ] - [ -0.0005020500000000, 0.0000668600000000, -0.0002491800000000 ] - [ 0.0001742900000000, -0.0011433900000000, 0.0002960700000000 ] - [ 0.0001633500000000, -0.0006371300000000, -0.0002058500000000 ] - [ -0.0121445700000000, -0.0118589500000000, 0.0021229400000000 ] - [ 0.0013015900000000, -0.0004270400000000, -0.0001086900000000 ] - [ 0.0016789500000000, 0.0001629500000000, 0.0001893500000000 ] - [ -0.0024551100000000, -0.0054466400000000, -0.0031408500000000 ] - [ -0.0001970500000000, -0.0008797200000000, -0.0000691600000000 ] - [ -0.0001304700000000, -0.0022692800000000, -0.0012529600000000 ] - [ -0.0009745300000000, -0.0002550200000000, 0.0005592900000000 ] - [ 0.0063450300000000, -0.0095864000000000, 0.0085710100000000 ] - [ 0.0006312600000000, -0.0010524600000000, 0.0004872500000000 ] - [ -0.0010049700000000, -0.0007692100000000, 0.0014867500000000 ] - [ -0.0004932800000000, -0.0012800200000000, -0.0002334900000000 ] - [ 0.0000261600000000, -0.0010960800000000, -0.0002047900000000 ] - [ 0.0028068700000000, -0.0111980400000000, -0.0002207500000000 ] - [ -0.0004191900000000, 0.0002925200000000, -0.0000825100000000 ] - [ -0.0028532000000000, -0.0013124300000000, 0.0025333100000000 ] - [ 0.0004964100000000, -0.0042281500000000, 0.0024366400000000 ] - [ 0.0045400600000000, -0.0021987300000000, 0.0032502900000000 ] - [ 0.0095035800000000, -0.0297552000000000, -0.0064785800000000 ] - [ 0.0002844600000000, 0.0048007900000000, 0.0012130600000000 ] - [ 0.0000323200000000, 0.0002301900000000, -0.0005803100000000 ] - [ 0.0011774400000000, 0.0049911200000000, -0.0001378500000000 ] - [ 0.0000781500000000, 0.0028713100000000, -0.0007948400000000 ] - [ 0.0035395700000000, -0.0056141800000000, -0.0047298300000000 ] - [ -0.0018904800000000, -0.0018789700000000, -0.0021963600000000 ] - [ 0.0081262800000000, -0.0287784300000000, 0.0136851300000000 ] - [ 0.0002152600000000, -0.0012219500000000, -0.0013888700000000 ] - [ 0.0002964000000000, 0.0018090000000000, 0.0008293800000000 ] - [ 0.0008120900000000, 0.0041655700000000, 0.0003915800000000 ] - [ -0.0010937900000000, 0.0010697200000000, 0.0006040700000000 ] - [ 0.0017273700000000, 0.0052987900000000, -0.0009006000000000 ] - [ -0.0026434800000000, -0.0033941000000000, -0.0014596000000000 ] - [ -0.0188953300000000, -0.0347740800000000, 0.0047642400000000 ] - [ -0.0000433300000000, -0.0012806500000000, -0.0001426900000000 ] - [ -0.0006765400000000, -0.0009904700000000, 0.0016307700000000 ] - [ -0.0004164500000000, 0.0029461200000000, -0.0015473900000000 ] - [ 0.0005004500000000, 0.0001565600000000, -0.0001897400000000 ] - [ 0.0002189000000000, 0.0081040400000000, -0.0010213700000000 ] - [ -0.0009912100000000, 0.0021938800000000, -0.0002531400000000 ] - [ 0.0015352700000000, -0.0036477600000000, 0.0021301800000000 ] - [ -0.0010592800000000, -0.0009711900000000, 0.0005983200000000 ] - [ 0.0053156000000000, -0.0305270500000000, -0.0169027700000000 ] - [ 0.0037643900000000, -0.0012034400000000, 0.0013403600000000 ] - [ 0.0004911100000000, 0.0027465200000000, -0.0004129000000000 ] - [ -0.0026243500000000, 0.0098686300000000, -0.0011588000000000 ] - [ -0.0003411100000000, 0.0005541500000000, -0.0001006000000000 ] - [ 0.0009050200000000, 0.0005106600000000, -0.0000782700000000 ] - [ 0.0002615400000000, -0.0035209800000000, -0.0017770800000000 ] - [ -0.0006588400000000, -0.0016878700000000, 0.0005961900000000 ] - [ -0.0057460700000000, -0.0319427100000000, -0.0012576800000000 ] - [ -0.0046796700000000, -0.0044074000000000, -0.0010522000000000 ] - [ -0.0015694700000000, 0.0028796700000000, -0.0005302300000000 ] - [ 0.0014862000000000, 0.0070364600000000, 0.0003394100000000 ] - [ -0.0002772600000000, 0.0005438300000000, -0.0001345400000000 ] - [ -0.0002858200000000, 0.0027108000000000, 0.0005124600000000 ] - [ 0.0023895800000000, -0.0012618100000000, -0.0018761700000000 ] - [ -0.0004805000000000, -0.0284323600000000, 0.0020242600000000 ] - [ -0.0035069800000000, -0.0026483300000000, -0.0020682400000000 ] - [ 0.0013416900000000, -0.0057200700000000, -0.0013387400000000 ] - [ -0.0001544500000000, 0.0015140600000000, 0.0004841900000000 ] - [ -0.0005380900000000, 0.0006398800000000, 0.0004259600000000 ] - [ -0.0012206600000000, 0.0096109000000000, 0.0013846600000000 ] - [ 0.0004895200000000, 0.0019007300000000, 0.0006001900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012040200000000, -0.0042314300000000, -0.2120481400000000 ] - [ -0.0008376200000000, -0.0016385400000000, -0.0019043300000000 ] - [ 0.0015313100000000, 0.0021209400000000, 0.0121006400000000 ] - [ -0.0007840100000000, 0.0014272100000000, 0.0079467000000000 ] - [ 0.0026687100000000, -0.0006593200000000, 0.0002155600000000 ] - [ -0.0012495600000000, 0.0013896500000000, 0.0002162700000000 ] - [ -0.0005827500000000, -0.0006146300000000, -0.0001498600000000 ] - [ 0.0013649600000000, -0.0011138300000000, -0.0013086800000000 ] - [ 0.0017497000000000, 0.0024269600000000, -0.0001066500000000 ] - [ -0.0080882300000000, 0.0084517000000000, 0.0453522700000000 ] - [ -0.0246751700000000, -0.0084406600000000, 0.0005193200000000 ] - [ 0.0253283900000000, 0.0063562300000000, 0.0005244300000000 ] - [ -0.0008607300000000, -0.0005940600000000, -0.0040396100000000 ] - [ 0.0005855700000000, -0.0006891500000000, -0.0020547500000000 ] - [ -0.0011046900000000, 0.0000530500000000, 0.0065268300000000 ] - [ 0.0001817700000000, 0.0007356200000000, 0.0014580000000000 ] - [ -0.0010690200000000, -0.0002102100000000, 0.0003560500000000 ] - [ -0.0010249000000000, 0.0006817700000000, 0.0044929000000000 ] - [ -0.0006690900000000, 0.0008307800000000, -0.0016397900000000 ] - [ -0.0078362200000000, 0.0013372300000000, -0.0049973700000000 ] - [ -0.0009948900000000, 0.0014140600000000, 0.0006051600000000 ] - [ 0.0000078200000000, 0.0002867600000000, 0.0001336800000000 ] - [ 0.0005753500000000, 0.0007887400000000, -0.0003003200000000 ] - [ 0.0001472900000000, -0.0002972900000000, -0.0000290700000000 ] - [ -0.0059103500000000, -0.0034913200000000, 0.0083928600000000 ] - [ 0.0004681300000000, 0.0002336400000000, -0.0007584900000000 ] - [ 0.0088591200000000, -0.0019291500000000, 0.0059702000000000 ] - [ -0.0018896600000000, -0.0006878600000000, -0.0009504800000000 ] - [ 0.0004963000000000, -0.0003586300000000, 0.0006064100000000 ] - [ 0.0008348700000000, -0.0005277200000000, 0.0007645700000000 ] - [ 0.0001170500000000, 0.0003341300000000, -0.0003171300000000 ] - [ -0.0003395800000000, -0.0009086900000000, -0.0012694200000000 ] - [ 0.0006665100000000, 0.0001373700000000, -0.0020501600000000 ] - [ -0.0073392700000000, -0.0026497400000000, -0.0038432700000000 ] - [ -0.0000520300000000, -0.0002692200000000, 0.0006082900000000 ] - [ 0.0006558100000000, -0.0004151500000000, 0.0027040600000000 ] - [ 0.0010533800000000, -0.0096593000000000, 0.0050359100000000 ] - [ -0.0001739600000000, -0.0003878100000000, -0.0001318400000000 ] - [ -0.0004979500000000, -0.0014420700000000, -0.0003131000000000 ] - [ 0.0007848500000000, -0.0004776300000000, -0.0001023900000000 ] - [ 0.0021196500000000, 0.0021923400000000, -0.0001217400000000 ] - [ -0.0009907700000000, 0.0003312400000000, 0.0001318300000000 ] - [ -0.0030554200000000, 0.0069619200000000, 0.0070361500000000 ] - [ -0.0001917800000000, 0.0005000000000000, 0.0001422600000000 ] - [ 0.0001563100000000, 0.0003068200000000, -0.0003681700000000 ] - [ -0.0009698500000000, 0.0070098300000000, -0.0067274400000000 ] - [ -0.0003362200000000, 0.0004247500000000, 0.0012282200000000 ] - [ -0.0002494900000000, 0.0008074600000000, 0.0014480700000000 ] - [ 0.0001442000000000, -0.0008536600000000, 0.0025544900000000 ] - [ 0.0000744900000000, -0.0006951400000000, 0.0001913500000000 ] - [ -0.0026093300000000, -0.0007319400000000, -0.0017516400000000 ] - [ -0.0000096200000000, 0.0007980600000000, -0.0010076100000000 ] - [ -0.0013546300000000, 0.0012424600000000, -0.0002522100000000 ] - [ 0.0012615200000000, 0.0011698600000000, 0.0001276600000000 ] - [ -0.0000585800000000, -0.0006744100000000, 0.0002478600000000 ] - [ -0.0004635400000000, 0.0003280200000000, 0.0022550200000000 ] - [ -0.0001939600000000, 0.0004055800000000, -0.0001047500000000 ] - [ 0.0000571700000000, -0.0072064000000000, -0.0042217300000000 ] - [ 0.0008703000000000, -0.0018799700000000, 0.0010780500000000 ] - [ -0.0004455500000000, -0.0024854400000000, 0.0013055800000000 ] - [ 0.0003023400000000, 0.0010247700000000, 0.0014073200000000 ] - [ -0.0001365900000000, -0.0003803300000000, 0.0003804100000000 ] - [ 0.0019045900000000, 0.0066489200000000, -0.0075535900000000 ] - [ 0.0002571000000000, 0.0009496000000000, -0.0004195200000000 ] - [ 0.0028238500000000, 0.0000512700000000, -0.0028920800000000 ] - [ -0.0023107400000000, -0.0014453900000000, -0.0052049800000000 ] - [ 0.0013387000000000, -0.0011337400000000, 0.0028665700000000 ] - [ -0.0045478700000000, 0.0045161000000000, 0.0297821600000000 ] - [ -0.0006779800000000, -0.0047028900000000, -0.0044899700000000 ] - [ -0.0003926100000000, -0.0009140600000000, -0.0015577100000000 ] - [ -0.0005143100000000, -0.0004289500000000, 0.0004810600000000 ] - [ 0.0008915300000000, 0.0001392500000000, -0.0005374800000000 ] - [ 0.0058193100000000, 0.0015191900000000, -0.0065503300000000 ] - [ -0.0030594400000000, -0.0002689200000000, -0.0027102400000000 ] - [ 0.0105368400000000, -0.0118115700000000, 0.0380860100000000 ] - [ 0.0003802200000000, 0.0007963700000000, 0.0002844500000000 ] - [ 0.0002037600000000, 0.0007115700000000, 0.0000859500000000 ] - [ -0.0002270600000000, 0.0018008100000000, -0.0014174300000000 ] - [ -0.0013830400000000, -0.0004871200000000, 0.0025869500000000 ] - [ 0.0000435100000000, -0.0010591200000000, 0.0035120500000000 ] - [ 0.0035870900000000, 0.0008111100000000, 0.0034128400000000 ] - [ 0.0094953100000000, 0.0024252500000000, 0.0245504200000000 ] - [ -0.0004491200000000, -0.0010242600000000, -0.0023264800000000 ] - [ 0.0007342600000000, -0.0014006600000000, -0.0064820400000000 ] - [ -0.0014237000000000, 0.0058990400000000, -0.0056058800000000 ] - [ 0.0003943200000000, -0.0001467300000000, -0.0002318700000000 ] - [ 0.0006732200000000, 0.0018963300000000, 0.0018201600000000 ] - [ -0.0005931000000000, 0.0006857600000000, 0.0005714800000000 ] - [ -0.0042293600000000, -0.0042145800000000, -0.0071724700000000 ] - [ 0.0009705700000000, -0.0007628300000000, -0.0008398300000000 ] - [ -0.0065919900000000, 0.0160050200000000, 0.0342493200000000 ] - [ -0.0001674000000000, 0.0001654100000000, 0.0005709900000000 ] - [ -0.0001429400000000, 0.0002827500000000, 0.0009426300000000 ] - [ -0.0007509900000000, 0.0014086000000000, 0.0075107100000000 ] - [ -0.0005646700000000, -0.0000270800000000, -0.0015619200000000 ] - [ 0.0006697500000000, -0.0000349900000000, -0.0025938200000000 ] - [ -0.0004229500000000, -0.0003517200000000, -0.0092963100000000 ] - [ 0.0001790200000000, -0.0004337500000000, -0.0014973800000000 ] - [ 0.0015625300000000, 0.0021011500000000, 0.0202959600000000 ] - [ 0.0004270500000000, 0.0015468300000000, 0.0061955900000000 ] - [ 0.0016966500000000, -0.0006649000000000, 0.0001221900000000 ] - [ -0.0006390800000000, -0.0000932000000000, 0.0001171400000000 ] - [ -0.0002998700000000, -0.0004283200000000, -0.0007426900000000 ] - [ 0.0004706300000000, -0.0019079200000000, -0.0021969600000000 ] - [ 0.0003367200000000, 0.0008307200000000, 0.0006658200000000 ] - [ 0.0079430400000000, -0.0097716300000000, 0.0308703500000000 ] - [ -0.0061100300000000, -0.0014209700000000, -0.0048287900000000 ] - [ 0.0060139000000000, 0.0012935700000000, -0.0059373900000000 ] - [ -0.0004028700000000, -0.0006839500000000, -0.0018450300000000 ] - [ -0.0000754100000000, -0.0004687600000000, -0.0005167900000000 ] - [ -0.0006652100000000, -0.0026528900000000, 0.0049973900000000 ] - [ 0.0000664200000000, 0.0003480000000000, 0.0012365500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0010820400000000, 0.0015561200000000, 0.2140825600000000 ] - [ 0.0007296600000000, -0.0003075700000000, 0.0021667100000000 ] - [ -0.0014563500000000, -0.0001516900000000, -0.0118461400000000 ] - [ 0.0009173900000000, 0.0004924800000000, -0.0077002500000000 ] - [ -0.0027837500000000, 0.0026104700000000, -0.0004612700000000 ] - [ 0.0011406200000000, 0.0005630500000000, -0.0004605200000000 ] - [ 0.0006972200000000, -0.0013353700000000, -0.0001132500000000 ] - [ -0.0012526100000000, -0.0008425700000000, 0.0010463100000000 ] - [ -0.0016497100000000, -0.0004881000000000, -0.0001314900000000 ] - [ 0.0083289200000000, -0.0066141000000000, -0.0461461700000000 ] - [ 0.0244621800000000, 0.0064980700000000, -0.0008821500000000 ] - [ -0.0253393100000000, -0.0082835100000000, -0.0008774500000000 ] - [ 0.0009752000000000, -0.0013496700000000, 0.0043026800000000 ] - [ -0.0004720300000000, -0.0012703100000000, 0.0023150900000000 ] - [ 0.0009948800000000, 0.0018979400000000, -0.0062758800000000 ] - [ -0.0002991000000000, 0.0012146300000000, -0.0012053300000000 ] - [ 0.0005105200000000, -0.0001984100000000, -0.0002534100000000 ] - [ 0.0004730100000000, -0.0010804800000000, -0.0043685600000000 ] - [ 0.0012516300000000, -0.0004253100000000, 0.0017691900000000 ] - [ 0.0084305100000000, -0.0009221700000000, 0.0051393200000000 ] - [ 0.0004422100000000, -0.0010128800000000, -0.0007119800000000 ] - [ -0.0005633100000000, 0.0001208600000000, -0.0002398800000000 ] - [ -0.0000192000000000, -0.0011961200000000, 0.0002006300000000 ] - [ 0.0004131200000000, -0.0001097500000000, -0.0000732700000000 ] - [ 0.0064497300000000, 0.0038428800000000, -0.0084289900000000 ] - [ 0.0000901900000000, 0.0001743000000000, 0.0006529100000000 ] - [ -0.0094937600000000, 0.0016119500000000, -0.0062170200000000 ] - [ 0.0013432300000000, 0.0002829100000000, 0.0008584600000000 ] - [ 0.0000537800000000, -0.0000498600000000, -0.0005054800000000 ] - [ -0.0002735800000000, 0.0001215400000000, -0.0006615300000000 ] - [ -0.0006743100000000, 0.0000725900000000, 0.0004228400000000 ] - [ -0.0002162500000000, 0.0013109700000000, 0.0013790100000000 ] - [ -0.0010231800000000, 0.0003077600000000, 0.0021061900000000 ] - [ 0.0069746800000000, 0.0031108200000000, 0.0039279000000000 ] - [ 0.0004107800000000, -0.0001797200000000, -0.0005579900000000 ] - [ -0.0002945000000000, -0.0000401600000000, -0.0026686400000000 ] - [ -0.0014141500000000, 0.0092122400000000, -0.0050925100000000 ] - [ -0.0001869300000000, -0.0000594200000000, 0.0000826700000000 ] - [ 0.0008576000000000, 0.0018776400000000, 0.0002491600000000 ] - [ -0.0004270200000000, 0.0009262700000000, 0.0000526700000000 ] - [ -0.0017731200000000, -0.0026645600000000, 0.0000848000000000 ] - [ 0.0013476100000000, -0.0007809500000000, -0.0001782600000000 ] - [ 0.0025530900000000, -0.0063808400000000, -0.0070175700000000 ] - [ -0.0001673500000000, -0.0000556200000000, -0.0001994900000000 ] - [ 0.0002052100000000, 0.0001446800000000, 0.0004191500000000 ] - [ 0.0013197900000000, -0.0065525000000000, 0.0067726700000000 ] - [ -0.0000226200000000, -0.0008727200000000, -0.0011823800000000 ] - [ -0.0001110300000000, -0.0012473200000000, -0.0013973300000000 ] - [ 0.0001553700000000, -0.0004362000000000, -0.0028772100000000 ] - [ 0.0002313600000000, -0.0006084600000000, -0.0005182100000000 ] - [ 0.0023358700000000, 0.0020645200000000, 0.0013966700000000 ] - [ -0.0002904300000000, 0.0005036500000000, 0.0006794500000000 ] - [ 0.0016618900000000, 0.0000596200000000, 0.0005786000000000 ] - [ -0.0009613300000000, 0.0001063700000000, 0.0001741000000000 ] - [ -0.0002460900000000, -0.0006285200000000, 0.0000811100000000 ] - [ 0.0001638100000000, -0.0016280000000000, -0.0019202700000000 ] - [ -0.0001060100000000, 0.0009002800000000, 0.0004266100000000 ] - [ -0.0003426900000000, 0.0084617500000000, 0.0045740300000000 ] - [ -0.0005663700000000, 0.0005838900000000, -0.0007526900000000 ] - [ 0.0007492900000000, 0.0011972800000000, -0.0009807300000000 ] - [ -0.0006077900000000, -0.0023459200000000, -0.0017378000000000 ] - [ -0.0001671400000000, -0.0009248800000000, -0.0007065200000000 ] - [ -0.0015839700000000, -0.0053849300000000, 0.0072154900000000 ] - [ 0.0000436500000000, 0.0003519000000000, 0.0000936800000000 ] - [ -0.0034042900000000, 0.0013909800000000, 0.0049043000000000 ] - [ 0.0017039700000000, 0.0028977400000000, 0.0072013700000000 ] - [ -0.0007740000000000, -0.0003140900000000, -0.0008882900000000 ] - [ 0.0058248300000000, -0.0069332400000000, -0.0288023300000000 ] - [ 0.0000933900000000, 0.0032569800000000, 0.0025044400000000 ] - [ -0.0001925700000000, -0.0005354800000000, -0.0004339300000000 ] - [ 0.0011005200000000, 0.0018839000000000, -0.0024912200000000 ] - [ -0.0003063700000000, 0.0013137500000000, -0.0014624700000000 ] - [ -0.0052076900000000, -0.0029671900000000, 0.0045605400000000 ] - [ 0.0036480000000000, -0.0011779400000000, 0.0007224300000000 ] - [ -0.0121615300000000, 0.0148739600000000, -0.0428230000000000 ] - [ -0.0009692800000000, 0.0006561100000000, -0.0022931600000000 ] - [ 0.0003843300000000, 0.0007429700000000, 0.0019160600000000 ] - [ 0.0008068100000000, -0.0003491400000000, 0.0034212500000000 ] - [ 0.0007984500000000, -0.0009645800000000, -0.0005962100000000 ] - [ -0.0006270000000000, -0.0003821900000000, -0.0015305500000000 ] - [ -0.0030637800000000, -0.0000383300000000, -0.0035477100000000 ] - [ -0.0092200800000000, -0.0018825700000000, -0.0247422600000000 ] - [ -0.0000688500000000, 0.0002645600000000, 0.0021877200000000 ] - [ -0.0012714700000000, 0.0006558700000000, 0.0063531600000000 ] - [ 0.0019497300000000, -0.0066548200000000, 0.0057248400000000 ] - [ 0.0001341800000000, -0.0006185800000000, 0.0003591100000000 ] - [ -0.0011987100000000, -0.0011443800000000, -0.0016618900000000 ] - [ 0.0000632000000000, 0.0000773600000000, -0.0004353300000000 ] - [ 0.0037186600000000, 0.0034854900000000, 0.0073367800000000 ] - [ -0.0015023700000000, 0.0000058800000000, 0.0009689000000000 ] - [ 0.0062118400000000, -0.0141174200000000, -0.0329999900000000 ] - [ 0.0007122100000000, 0.0005974700000000, -0.0004235800000000 ] - [ -0.0003922200000000, 0.0004740800000000, -0.0010787700000000 ] - [ 0.0002192300000000, -0.0006202000000000, -0.0076295700000000 ] - [ 0.0010997600000000, -0.0007414100000000, 0.0014261600000000 ] - [ -0.0001373900000000, -0.0007419000000000, 0.0024542700000000 ] - [ 0.0006308500000000, -0.0006358100000000, 0.0101900800000000 ] - [ 0.0000124900000000, -0.0005311700000000, 0.0024041900000000 ] - [ -0.0014823100000000, -0.0009057200000000, -0.0194093900000000 ] - [ -0.0006383900000000, -0.0005964900000000, -0.0052972200000000 ] - [ -0.0015019700000000, 0.0016384500000000, -0.0010226900000000 ] - [ 0.0008389400000000, 0.0010894700000000, -0.0010088700000000 ] - [ 0.0001018600000000, -0.0005463600000000, -0.0001597900000000 ] - [ -0.0006730600000000, 0.0009335700000000, 0.0012861500000000 ] - [ -0.0005454700000000, 0.0001362200000000, -0.0015534600000000 ] - [ -0.0071175700000000, 0.0096072400000000, -0.0302660800000000 ] - [ 0.0063361300000000, 0.0004478700000000, 0.0039392600000000 ] - [ -0.0058530100000000, -0.0022651900000000, 0.0050552700000000 ] - [ 0.0002062400000000, -0.0002717800000000, 0.0027494600000000 ] - [ -0.0001240200000000, -0.0005011700000000, 0.0014186300000000 ] - [ 0.0008560300000000, 0.0036322800000000, -0.0040951200000000 ] - [ 0.0001347300000000, 0.0006241200000000, -0.0003345000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018263500000000, -0.0015535800000000, -0.0006500000000000 ] - [ -0.0035270800000000, 0.0001911100000000, -0.0005941600000000 ] - [ 0.0119007300000000, -0.0069221200000000, 0.0081889900000000 ] - [ 0.0093203300000000, 0.0070741900000000, 0.0010675300000000 ] - [ 0.0003429000000000, 0.0018219700000000, 0.0005862100000000 ] - [ 0.0012343000000000, 0.0002745800000000, -0.0004095500000000 ] - [ -0.0022325400000000, -0.0011743600000000, 0.0001681200000000 ] - [ 0.0014351900000000, -0.0007411400000000, -0.0002592800000000 ] - [ -0.0090390400000000, 0.0061483000000000, -0.0062399400000000 ] - [ 0.0026846200000000, 0.0012032900000000, 0.0000569100000000 ] - [ 0.0039864100000000, -0.0059350400000000, -0.0091760300000000 ] - [ 0.0020609800000000, -0.0003862900000000, 0.0014696000000000 ] - [ 0.0002759200000000, -0.0005875200000000, -0.0004185300000000 ] - [ 0.0004055900000000, -0.0010336800000000, -0.0000878800000000 ] - [ 0.0015287700000000, 0.0011890900000000, 0.0005176300000000 ] - [ -0.0033328000000000, 0.0000322000000000, 0.0000575700000000 ] - [ -0.3813915000000000, -0.0169301800000000, 0.0688078700000000 ] - [ 0.0007006100000000, -0.0001853300000000, -0.0004079200000000 ] - [ 0.0000669800000000, 0.0000104900000000, 0.0000062300000000 ] - [ 0.0005346500000000, 0.0002874300000000, -0.0000547600000000 ] - [ 0.0001032400000000, 0.0008369900000000, -0.0001855800000000 ] - [ 0.0001033800000000, -0.0000580200000000, 0.0001823200000000 ] - [ 0.0005654100000000, -0.0001960600000000, -0.0001265900000000 ] - [ -0.0002124100000000, -0.0002095600000000, -0.0000265300000000 ] - [ 0.0010661700000000, 0.0003416600000000, -0.0002896200000000 ] - [ -0.0007355100000000, 0.0015266400000000, 0.0012485100000000 ] - [ 0.0002066300000000, -0.0001860300000000, 0.0001222700000000 ] - [ 0.0001962700000000, -0.0002544500000000, -0.0009184500000000 ] - [ 0.0001797300000000, -0.0001340700000000, 0.0000309800000000 ] - [ 0.0005641600000000, -0.0001761600000000, 0.0001606800000000 ] - [ -0.0008201000000000, 0.0002019900000000, 0.0000703200000000 ] - [ 0.0001430800000000, 0.0001905900000000, -0.0000658900000000 ] - [ -0.0000669800000000, 0.0006328100000000, 0.0000558500000000 ] - [ -0.0000184900000000, 0.0001387100000000, -0.0001008600000000 ] - [ -0.0005028300000000, -0.0004474100000000, 0.0000323400000000 ] - [ 0.0004733200000000, -0.0001220800000000, 0.0001668000000000 ] - [ 0.0000132400000000, -0.0002407600000000, 0.0000151600000000 ] - [ -0.0005183100000000, -0.0008355000000000, -0.0006903200000000 ] - [ 0.0002632400000000, -0.0002915000000000, -0.0003268000000000 ] - [ 0.0000432500000000, 0.0007712600000000, 0.0003257100000000 ] - [ 0.0001689800000000, -0.0003215400000000, 0.0000013000000000 ] - [ 0.0003932600000000, -0.0001257800000000, -0.0005051200000000 ] - [ 0.0007915700000000, 0.0006182700000000, -0.0000880200000000 ] - [ 0.0001281400000000, -0.0016574300000000, 0.0020976100000000 ] - [ 0.0000423500000000, 0.0002070000000000, -0.0000972000000000 ] - [ 0.0003016100000000, 0.0002796700000000, -0.0000324200000000 ] - [ -0.0004460500000000, 0.0058177500000000, 0.0029215100000000 ] - [ 0.0002638100000000, -0.0006567900000000, 0.0000531000000000 ] - [ 0.0007349100000000, -0.0004675500000000, 0.0001484800000000 ] - [ 0.0010118900000000, -0.0059107400000000, -0.0022011100000000 ] - [ -0.0000831600000000, 0.0005445600000000, -0.0002341500000000 ] - [ -0.0003247800000000, 0.0007291200000000, -0.0001505500000000 ] - [ -0.0001837800000000, 0.0016040400000000, -0.0010488300000000 ] - [ 0.0003933100000000, 0.0005485900000000, 0.0002626200000000 ] - [ -0.0003489900000000, -0.0011838800000000, 0.0004025400000000 ] - [ 0.0000240600000000, -0.0004809000000000, 0.0000953500000000 ] - [ 0.0002309300000000, 0.0004971100000000, 0.0003246500000000 ] - [ -0.0000005200000000, 0.0006227900000000, 0.0001188500000000 ] - [ -0.0005625000000000, -0.0001451500000000, 0.0015242000000000 ] - [ 0.0007391200000000, -0.0012022000000000, 0.0001319300000000 ] - [ -0.0000864300000000, -0.0007837100000000, -0.0000359000000000 ] - [ -0.0001464300000000, -0.0000256100000000, 0.0000359100000000 ] - [ 0.0003862000000000, 0.0011173900000000, -0.0004458500000000 ] - [ -0.0001475500000000, 0.0000497300000000, -0.0000060900000000 ] - [ 0.3734790800000000, 0.0199908000000000, -0.0772677400000000 ] - [ -0.0025774600000000, 0.0009455800000000, 0.0003345400000000 ] - [ 0.0014309400000000, -0.0008499600000000, 0.0013550200000000 ] - [ -0.0004070600000000, -0.0007962700000000, 0.0012613200000000 ] - [ -0.0012616000000000, -0.0014745000000000, -0.0010449000000000 ] - [ 0.0006777400000000, 0.0009086100000000, -0.0016157600000000 ] - [ 0.0001388100000000, 0.0007042800000000, -0.0009718800000000 ] - [ 0.0002967000000000, 0.0005265100000000, -0.0005731700000000 ] - [ -0.0021338000000000, 0.0018606700000000, -0.0007062900000000 ] - [ -0.0003339400000000, -0.0025619700000000, -0.0027962000000000 ] - [ -0.0012766000000000, 0.0008933300000000, -0.0008880600000000 ] - [ 0.0008550000000000, 0.0005490900000000, 0.0020716200000000 ] - [ 0.0011657400000000, 0.0009385700000000, 0.0011158100000000 ] - [ -0.0004012200000000, 0.0005050100000000, 0.0007976000000000 ] - [ -0.0000515200000000, -0.0010212900000000, 0.0010251000000000 ] - [ -0.0007983300000000, -0.0006245300000000, 0.0012654100000000 ] - [ 0.0016225100000000, 0.0000839900000000, 0.0022818900000000 ] - [ -0.0007926900000000, 0.0003273400000000, -0.0001345300000000 ] - [ 0.0031178700000000, 0.0017985600000000, -0.0027256100000000 ] - [ -0.0014379600000000, -0.0008450700000000, -0.0000532400000000 ] - [ -0.0003521500000000, -0.0006147200000000, -0.0001007300000000 ] - [ 0.0003672700000000, 0.0024304200000000, 0.0010184700000000 ] - [ -0.0006377300000000, 0.0006500400000000, 0.0003674600000000 ] - [ 0.0000653200000000, 0.0001914500000000, -0.0002514500000000 ] - [ -0.0008356900000000, -0.0000697600000000, -0.0003249700000000 ] - [ -0.0006522500000000, -0.0037669900000000, 0.0018583200000000 ] - [ -0.0026297600000000, 0.0000898700000000, 0.0022928700000000 ] - [ 0.0006051900000000, 0.0007252700000000, -0.0015494800000000 ] - [ 0.0001512100000000, 0.0003726700000000, 0.0001696300000000 ] - [ -0.0007081200000000, 0.0003980600000000, 0.0000595400000000 ] - [ 0.0021104100000000, -0.0034079700000000, -0.0024131700000000 ] - [ -0.0006651700000000, 0.0001670900000000, -0.0002207700000000 ] - [ -0.0023540600000000, -0.0005718600000000, -0.0002067300000000 ] - [ -0.0088078700000000, -0.0044525800000000, 0.0119083000000000 ] - [ -0.0003620300000000, 0.0009101000000000, 0.0010490000000000 ] - [ -0.0000213200000000, 0.0000070300000000, 0.0003241400000000 ] - [ 0.0005956200000000, -0.0007338600000000, 0.0003896600000000 ] - [ -0.0004549000000000, 0.0006768000000000, -0.0005514400000000 ] - [ 0.0007982700000000, -0.0005373600000000, -0.0007919800000000 ] - [ -0.0006957500000000, -0.0004959900000000, -0.0004016300000000 ] - [ 0.0024590300000000, 0.0027791200000000, 0.0012292600000000 ] - [ -0.0013577000000000, 0.0003867500000000, -0.0004162000000000 ] - [ 0.0021910600000000, -0.0001515500000000, -0.0041630500000000 ] - [ -0.0030600100000000, -0.0007100000000000, 0.0007055900000000 ] - [ -0.0002816400000000, -0.0005605800000000, 0.0003327500000000 ] - [ -0.0001675600000000, -0.0005787900000000, 0.0002568300000000 ] - [ -0.0004968100000000, 0.0002091900000000, 0.0007076800000000 ] - [ 0.0007771600000000, 0.0008522200000000, 0.0004094700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019822300000000, -0.0003771200000000, 0.0009319900000000 ] - [ 0.0034877900000000, -0.0021562000000000, 0.0009040500000000 ] - [ -0.0117484200000000, 0.0089540100000000, -0.0080837500000000 ] - [ -0.0094498900000000, -0.0052845200000000, -0.0008544200000000 ] - [ -0.0004536100000000, 0.0001120300000000, -0.0008528600000000 ] - [ -0.0013773800000000, 0.0016900700000000, 0.0001600000000000 ] - [ 0.0023900200000000, -0.0007816600000000, -0.0004243200000000 ] - [ -0.0013508100000000, -0.0012150400000000, 0.0000075400000000 ] - [ 0.0093547200000000, -0.0043244600000000, 0.0061162400000000 ] - [ -0.0026311100000000, 0.0007447400000000, -0.0003239600000000 ] - [ -0.0041726500000000, 0.0041530800000000, 0.0091867000000000 ] - [ -0.0022067100000000, -0.0015674100000000, -0.0017619900000000 ] - [ -0.0001683600000000, -0.0013706000000000, 0.0006915800000000 ] - [ -0.0002994300000000, -0.0009171300000000, 0.0003546400000000 ] - [ -0.0016760900000000, 0.0007533000000000, -0.0002747300000000 ] - [ 0.0032806100000000, 0.0019292900000000, 0.0001794500000000 ] - [ 0.3530230800000000, 0.0143309100000000, -0.0604456800000000 ] - [ -0.0012804400000000, -0.0002218900000000, 0.0005236900000000 ] - [ 0.0004959100000000, 0.0003990300000000, 0.0001022600000000 ] - [ 0.0000182500000000, 0.0001173000000000, 0.0001627900000000 ] - [ -0.0006617100000000, -0.0004457100000000, 0.0000853800000000 ] - [ -0.0006596300000000, 0.0004724500000000, -0.0002893800000000 ] - [ -0.0000172800000000, -0.0002105500000000, 0.0000251400000000 ] - [ 0.0007822200000000, -0.0001977800000000, -0.0000766200000000 ] - [ -0.0005330300000000, 0.0000628200000000, 0.0001940200000000 ] - [ 0.0013215700000000, -0.0011383000000000, -0.0013801300000000 ] - [ -0.0007574900000000, -0.0002200900000000, -0.0002237600000000 ] - [ -0.0007640600000000, -0.0001505700000000, 0.0008375600000000 ] - [ 0.0003738200000000, -0.0002738700000000, 0.0000705700000000 ] - [ -0.0000119100000000, -0.0002314000000000, -0.0000595800000000 ] - [ 0.0002748800000000, 0.0002051100000000, 0.0000352900000000 ] - [ -0.0007068500000000, 0.0002161400000000, 0.0001727700000000 ] - [ -0.0002938200000000, -0.0001937300000000, -0.0000014400000000 ] - [ -0.0003463300000000, 0.0003085300000000, 0.0001594300000000 ] - [ 0.0008733800000000, 0.0000057400000000, 0.0000112200000000 ] - [ -0.0001211200000000, -0.0003309800000000, -0.0001233800000000 ] - [ -0.0003774400000000, -0.0002058000000000, -0.0000679100000000 ] - [ 0.0001652000000000, 0.0004036800000000, 0.0006563100000000 ] - [ 0.0000933300000000, 0.0007553000000000, 0.0002868100000000 ] - [ 0.0003181500000000, -0.0003329600000000, -0.0003810400000000 ] - [ 0.0001907500000000, -0.0001275200000000, -0.0000482700000000 ] - [ -0.0000395800000000, -0.0003257800000000, 0.0004695000000000 ] - [ -0.0011797100000000, -0.0001851200000000, 0.0000399200000000 ] - [ -0.0004579300000000, 0.0021306400000000, -0.0021825200000000 ] - [ 0.0003193300000000, 0.0002416600000000, 0.0001506600000000 ] - [ 0.0000553100000000, 0.0001678200000000, 0.0000839700000000 ] - [ 0.0000810600000000, -0.0063537500000000, -0.0029346700000000 ] - [ -0.0006341300000000, 0.0002185000000000, -0.0000043000000000 ] - [ -0.0004453400000000, -0.0008441700000000, -0.0004881900000000 ] - [ -0.0007098800000000, 0.0047496700000000, 0.0019074500000000 ] - [ -0.0002220500000000, 0.0007618900000000, -0.0000898100000000 ] - [ 0.0000253400000000, 0.0005719400000000, -0.0001755300000000 ] - [ 0.0004883300000000, -0.0003176000000000, 0.0014039000000000 ] - [ -0.0000936000000000, 0.0007605800000000, 0.0000630300000000 ] - [ 0.0000494100000000, -0.0001148800000000, -0.0000773400000000 ] - [ -0.0003309000000000, -0.0008243900000000, 0.0002318100000000 ] - [ -0.0005381000000000, 0.0008140500000000, -0.0000005600000000 ] - [ -0.0003059800000000, 0.0006816300000000, 0.0002089100000000 ] - [ 0.0008755700000000, -0.0011516800000000, -0.0012151800000000 ] - [ -0.0004502500000000, -0.0000889300000000, 0.0001946300000000 ] - [ -0.0002177300000000, -0.0005209500000000, -0.0002947500000000 ] - [ -0.0001591200000000, -0.0012958500000000, -0.0003686400000000 ] - [ -0.0000883600000000, 0.0001725500000000, 0.0001272500000000 ] - [ 0.0004571700000000, 0.0012631500000000, -0.0003186600000000 ] - [ -0.3465891900000000, -0.0164746000000000, 0.0713906500000000 ] - [ 0.0020443600000000, 0.0005057400000000, 0.0016807900000000 ] - [ -0.0008679400000000, -0.0005992700000000, 0.0006219100000000 ] - [ 0.0010037600000000, -0.0006598100000000, 0.0007256000000000 ] - [ 0.0006925700000000, 0.0000402100000000, -0.0009495800000000 ] - [ -0.0012950200000000, -0.0023823100000000, -0.0003643600000000 ] - [ 0.0004502900000000, 0.0007523700000000, -0.0010263200000000 ] - [ 0.0002886200000000, 0.0009367500000000, -0.0014357400000000 ] - [ 0.0027683300000000, -0.0034007900000000, -0.0012999900000000 ] - [ 0.0009359700000000, 0.0011487300000000, 0.0008474500000000 ] - [ 0.0007027400000000, 0.0005603200000000, -0.0011141400000000 ] - [ -0.0014643300000000, 0.0009099400000000, -0.0041558300000000 ] - [ -0.0005951400000000, 0.0005171900000000, 0.0008843200000000 ] - [ 0.0009999700000000, 0.0009556800000000, 0.0012046400000000 ] - [ -0.0005416800000000, -0.0004287200000000, 0.0009654800000000 ] - [ 0.0002246300000000, -0.0008348000000000, 0.0007224500000000 ] - [ -0.0011131200000000, 0.0006879800000000, -0.0024691100000000 ] - [ 0.0013463100000000, 0.0004405500000000, -0.0000079100000000 ] - [ -0.0037011500000000, -0.0025518700000000, 0.0026122200000000 ] - [ 0.0009363400000000, 0.0000910200000000, -0.0000752800000000 ] - [ 0.0008934500000000, -0.0001442600000000, 0.0002411400000000 ] - [ 0.0001628400000000, -0.0032658500000000, -0.0009083100000000 ] - [ 0.0001143800000000, 0.0001072500000000, -0.0002390400000000 ] - [ -0.0006042800000000, 0.0005788200000000, 0.0003915300000000 ] - [ 0.0003084200000000, -0.0007012000000000, 0.0004696300000000 ] - [ 0.0001373200000000, 0.0030884400000000, -0.0017661800000000 ] - [ 0.0032179800000000, 0.0006770500000000, -0.0022186600000000 ] - [ -0.0001035600000000, 0.0000315000000000, 0.0017024700000000 ] - [ -0.0006918100000000, 0.0003918800000000, -0.0003166400000000 ] - [ 0.0001860000000000, 0.0003660500000000, -0.0001993500000000 ] - [ -0.0016073300000000, 0.0026824000000000, 0.0023194600000000 ] - [ 0.0012193000000000, -0.0009459100000000, 0.0000854200000000 ] - [ 0.0026325500000000, -0.0004066000000000, 0.0011499900000000 ] - [ 0.0093459300000000, 0.0036004800000000, -0.0114315300000000 ] - [ 0.0001650200000000, 0.0000496900000000, -0.0001678400000000 ] - [ -0.0001800700000000, 0.0009666000000000, 0.0005740400000000 ] - [ -0.0004026600000000, 0.0017279400000000, -0.0013091500000000 ] - [ 0.0006627300000000, 0.0002881300000000, -0.0003492100000000 ] - [ -0.0010185900000000, -0.0004325300000000, -0.0000996200000000 ] - [ 0.0005079000000000, -0.0004736500000000, -0.0004993300000000 ] - [ -0.0026981900000000, -0.0018496300000000, -0.0021520000000000 ] - [ 0.0011846500000000, 0.0005833200000000, -0.0004833100000000 ] - [ -0.0020469200000000, -0.0008237000000000, 0.0032710100000000 ] - [ 0.0033423400000000, -0.0002507000000000, -0.0016312700000000 ] - [ 0.0000843100000000, -0.0004044700000000, 0.0005735300000000 ] - [ -0.0000313000000000, -0.0003853600000000, 0.0006504200000000 ] - [ 0.0007090700000000, 0.0007674400000000, 0.0001864500000000 ] - [ -0.0005905400000000, 0.0001133300000000, 0.0004859400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001724600000000, -0.0010753300000000, 0.0001235700000000 ] - [ 0.0007721900000000, -0.0026361700000000, 0.0010115600000000 ] - [ -0.0097929700000000, 0.0008227000000000, -0.0009806200000000 ] - [ 0.0009581500000000, 0.0007765300000000, -0.0004968000000000 ] - [ 0.0008936200000000, 0.0024195500000000, 0.0010978500000000 ] - [ -0.0002216300000000, 0.0012059700000000, -0.0000433400000000 ] - [ 0.0003895900000000, 0.0008723900000000, -0.0011287100000000 ] - [ 0.0000042600000000, -0.0008949600000000, -0.0000342800000000 ] - [ 0.0015369500000000, -0.0002845600000000, -0.0038019600000000 ] - [ 0.0000571600000000, 0.0007887900000000, -0.0000996600000000 ] - [ -0.0059137700000000, -0.0015012400000000, 0.0016366000000000 ] - [ 0.0001683100000000, -0.0017922700000000, 0.0003593400000000 ] - [ 0.0001155900000000, -0.0004104300000000, -0.0002006800000000 ] - [ -0.0000433500000000, -0.0006148700000000, -0.0000278900000000 ] - [ 0.0000569200000000, 0.0010339500000000, -0.0000027800000000 ] - [ -0.0011613200000000, 0.0037906500000000, 0.0012437400000000 ] - [ -0.0141320800000000, -0.0311282500000000, 0.0036145600000000 ] - [ -0.0002599800000000, -0.0001777100000000, 0.0000130200000000 ] - [ 0.0000852600000000, 0.0001589000000000, 0.0000635300000000 ] - [ 0.0003631600000000, 0.0002127800000000, 0.0000698200000000 ] - [ -0.0000066600000000, -0.0001432600000000, 0.0000614100000000 ] - [ -0.0009209300000000, -0.0001472500000000, -0.0002653500000000 ] - [ 0.0002699000000000, -0.0001737800000000, -0.0000462300000000 ] - [ 0.0002833200000000, -0.0001190500000000, -0.0000453000000000 ] - [ 0.0004174800000000, 0.0005929200000000, -0.0001294800000000 ] - [ 0.0016012800000000, 0.0010412400000000, 0.0003946800000000 ] - [ -0.0003303900000000, -0.0002425200000000, -0.0000733400000000 ] - [ -0.0002592600000000, -0.0002426500000000, -0.0001147400000000 ] - [ 0.0002070100000000, 0.0001132000000000, 0.0000520300000000 ] - [ 0.0002505100000000, -0.0001022600000000, 0.0000508500000000 ] - [ -0.0002765600000000, 0.0002414100000000, 0.0000594400000000 ] - [ -0.0002635200000000, 0.0001957100000000, 0.0000365200000000 ] - [ -0.0001688600000000, 0.0002026800000000, 0.0000592800000000 ] - [ -0.0001935700000000, 0.0001602800000000, 0.0000036600000000 ] - [ 0.0002857900000000, 0.0019366300000000, 0.0002141200000000 ] - [ 0.0002638200000000, -0.0001461100000000, 0.0000601600000000 ] - [ -0.0002002400000000, -0.0003420800000000, 0.0000370300000000 ] - [ -0.0002692100000000, -0.0004714200000000, 0.0000554800000000 ] - [ 0.0001029000000000, -0.0000391500000000, -0.0002830400000000 ] - [ 0.0001879800000000, 0.0006054000000000, 0.0001069500000000 ] - [ 0.0000490300000000, -0.0001031300000000, -0.0001476400000000 ] - [ 0.0001670500000000, 0.0000245600000000, -0.0000567000000000 ] - [ -0.0005809900000000, 0.0001683400000000, 0.0001225300000000 ] - [ -0.0018368800000000, -0.0003877400000000, -0.0012300800000000 ] - [ 0.0001797800000000, 0.0004578800000000, 0.0000898400000000 ] - [ 0.0001788500000000, 0.0002859000000000, -0.0000046500000000 ] - [ 0.0051153000000000, 0.0045447300000000, 0.0015046600000000 ] - [ -0.0002582500000000, -0.0003655300000000, 0.0000302300000000 ] - [ 0.0000313000000000, -0.0007688400000000, -0.0004148600000000 ] - [ -0.0031797400000000, -0.0016868700000000, 0.0025422300000000 ] - [ -0.0002491000000000, 0.0007878000000000, -0.0002402200000000 ] - [ -0.0000526700000000, 0.0008697800000000, -0.0001121000000000 ] - [ 0.0007974100000000, 0.0005758900000000, -0.0006421800000000 ] - [ 0.0000896200000000, 0.0005342000000000, 0.0001348200000000 ] - [ 0.0001954500000000, 0.0006049600000000, -0.0004597300000000 ] - [ -0.0001492000000000, -0.0005602600000000, 0.0001522100000000 ] - [ -0.0003847400000000, 0.0016201700000000, -0.0000571000000000 ] - [ -0.0000909600000000, 0.0007278000000000, 0.0001761300000000 ] - [ 0.0007071800000000, -0.0014417600000000, 0.0013831800000000 ] - [ 0.0001873600000000, -0.0007763700000000, 0.0001724000000000 ] - [ -0.0003858300000000, -0.0004689400000000, -0.0000203300000000 ] - [ -0.0000168800000000, -0.0003776700000000, -0.0001995300000000 ] - [ 0.0001571400000000, 0.0005520800000000, -0.0001294300000000 ] - [ 0.0000643700000000, 0.0005405100000000, -0.0003341000000000 ] - [ 0.0257360500000000, 0.0182576900000000, -0.0040814200000000 ] - [ -0.0004516400000000, 0.0010093700000000, 0.0009416600000000 ] - [ 0.0002630100000000, -0.0005545800000000, 0.0009056000000000 ] - [ 0.0002721700000000, -0.0007487000000000, 0.0010316700000000 ] - [ -0.0002212300000000, -0.0004135500000000, -0.0010660600000000 ] - [ 0.0010097300000000, -0.0020782500000000, -0.0004484700000000 ] - [ 0.0003027000000000, 0.0005244300000000, -0.0009961600000000 ] - [ 0.0002819100000000, 0.0005098000000000, -0.0009923000000000 ] - [ -0.0013563300000000, 0.0038834400000000, -0.0004348200000000 ] - [ -0.0005156400000000, -0.0007378500000000, -0.0012202800000000 ] - [ -0.0002673100000000, 0.0008800600000000, -0.0010273400000000 ] - [ -0.0003536400000000, 0.0010491900000000, -0.0007975100000000 ] - [ 0.0000489700000000, -0.0007380800000000, 0.0008981100000000 ] - [ 0.0002785500000000, 0.0006699400000000, 0.0009801200000000 ] - [ -0.0003918200000000, -0.0008594200000000, 0.0007457000000000 ] - [ -0.0002475200000000, -0.0007361100000000, 0.0010210200000000 ] - [ 0.0002849100000000, 0.0012015100000000, 0.0001198100000000 ] - [ 0.0004083900000000, 0.0005523200000000, -0.0000367200000000 ] - [ 0.0003484200000000, -0.0028640200000000, 0.0024035400000000 ] - [ -0.0004263700000000, -0.0004550200000000, -0.0000385800000000 ] - [ -0.0001441000000000, -0.0002843900000000, -0.0000195400000000 ] - [ 0.0007426700000000, -0.0000333600000000, -0.0002327300000000 ] - [ -0.0003210800000000, 0.0004701900000000, 0.0003386600000000 ] - [ -0.0002317600000000, -0.0003032700000000, 0.0001509200000000 ] - [ 0.0002129900000000, -0.0003688300000000, 0.0001342800000000 ] - [ -0.0006870300000000, -0.0003503500000000, 0.0001140900000000 ] - [ 0.0006436400000000, -0.0000390900000000, -0.0003625200000000 ] - [ 0.0004572800000000, 0.0014179700000000, 0.0001757600000000 ] - [ -0.0000590300000000, -0.0005116200000000, -0.0001481800000000 ] - [ -0.0002838400000000, 0.0002411100000000, -0.0000233900000000 ] - [ -0.0012193200000000, -0.0028391200000000, -0.0020138800000000 ] - [ 0.0003279800000000, -0.0003057000000000, -0.0000556300000000 ] - [ -0.0000671300000000, -0.0007003200000000, 0.0004245400000000 ] - [ 0.0005027100000000, 0.0070405000000000, 0.0002598200000000 ] - [ 0.0002439400000000, 0.0005123300000000, 0.0004930500000000 ] - [ -0.0004358500000000, 0.0006183100000000, 0.0003105000000000 ] - [ -0.0005577400000000, 0.0001131500000000, 0.0001769600000000 ] - [ 0.0004861300000000, 0.0004059900000000, -0.0002421300000000 ] - [ -0.0000357600000000, -0.0021336800000000, -0.0005906000000000 ] - [ -0.0001048000000000, -0.0005944900000000, -0.0004737800000000 ] - [ 0.0000240100000000, -0.0005355600000000, -0.0022372600000000 ] - [ -0.0003127300000000, 0.0004364100000000, -0.0004377300000000 ] - [ 0.0004253700000000, 0.0010191400000000, -0.0001500200000000 ] - [ -0.0001022600000000, -0.0003958700000000, -0.0003753100000000 ] - [ -0.0001798700000000, -0.0009527100000000, 0.0004032500000000 ] - [ 0.0000057500000000, -0.0009743700000000, 0.0003087200000000 ] - [ 0.0000094600000000, 0.0005171700000000, 0.0004781900000000 ] - [ 0.0002380700000000, 0.0003344700000000, 0.0007757900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000548600000000, -0.0008600400000000, 0.0001358800000000 ] - [ -0.0008946500000000, 0.0007143400000000, -0.0007503400000000 ] - [ 0.0099395500000000, 0.0012470800000000, 0.0012785900000000 ] - [ -0.0008164700000000, 0.0012128600000000, 0.0007593900000000 ] - [ -0.0009831100000000, -0.0004582800000000, -0.0013291800000000 ] - [ 0.0001068700000000, 0.0007393300000000, -0.0002102600000000 ] - [ -0.0002820500000000, -0.0028152500000000, 0.0008563700000000 ] - [ 0.0001141900000000, -0.0010582500000000, -0.0002223600000000 ] - [ -0.0014466100000000, 0.0023047700000000, 0.0035303000000000 ] - [ 0.0000619900000000, 0.0011774000000000, -0.0001597200000000 ] - [ 0.0058106100000000, -0.0003406800000000, -0.0019019400000000 ] - [ -0.0002725200000000, -0.0001429500000000, -0.0006110900000000 ] - [ 0.0000054400000000, -0.0015394500000000, 0.0004489600000000 ] - [ 0.0001534100000000, -0.0013387300000000, 0.0002809100000000 ] - [ -0.0001632700000000, 0.0009109600000000, 0.0002589200000000 ] - [ 0.0010144200000000, -0.0018191200000000, -0.0009753200000000 ] - [ 0.0170440500000000, 0.0313618300000000, -0.0043830800000000 ] - [ -0.0002964300000000, -0.0002284400000000, 0.0000908000000000 ] - [ 0.0004724400000000, 0.0002498200000000, 0.0000396200000000 ] - [ 0.0001929600000000, 0.0001943100000000, 0.0000331300000000 ] - [ -0.0005369700000000, 0.0005486700000000, -0.0001648300000000 ] - [ 0.0003598400000000, 0.0005451300000000, 0.0001602900000000 ] - [ 0.0002845600000000, -0.0002318400000000, -0.0000565700000000 ] - [ 0.0002717500000000, -0.0002868900000000, -0.0000564400000000 ] - [ 0.0001378100000000, -0.0001687300000000, 0.0000255700000000 ] - [ -0.0010646000000000, -0.0006324400000000, -0.0005004400000000 ] - [ -0.0002272400000000, -0.0001639600000000, -0.0000316600000000 ] - [ -0.0002931300000000, -0.0001640700000000, 0.0000083300000000 ] - [ 0.0003470700000000, -0.0005186300000000, 0.0000501200000000 ] - [ 0.0003063900000000, -0.0003036300000000, 0.0000530100000000 ] - [ -0.0002794000000000, 0.0001629700000000, 0.0000446500000000 ] - [ -0.0002892500000000, 0.0002094200000000, 0.0000666200000000 ] - [ -0.0001895200000000, 0.0002398300000000, -0.0000147900000000 ] - [ -0.0001649500000000, 0.0002857500000000, 0.0000461600000000 ] - [ 0.0000701400000000, -0.0024113600000000, -0.0001634100000000 ] - [ 0.0000942900000000, -0.0003050500000000, -0.0000142000000000 ] - [ -0.0001583600000000, -0.0001122300000000, -0.0000841200000000 ] - [ -0.0000902100000000, 0.0000136000000000, -0.0001027800000000 ] - [ 0.0002539200000000, 0.0004896200000000, 0.0002370900000000 ] - [ 0.0001662500000000, -0.0001490000000000, -0.0001494200000000 ] - [ 0.0003087900000000, -0.0003483200000000, 0.0001050200000000 ] - [ 0.0001915000000000, -0.0004754200000000, 0.0000097200000000 ] - [ 0.0002121200000000, 0.0002680100000000, -0.0001706900000000 ] - [ 0.0014882100000000, 0.0007978000000000, 0.0011843600000000 ] - [ 0.0001756300000000, -0.0000032800000000, -0.0000464700000000 ] - [ 0.0001788500000000, 0.0001673500000000, 0.0000499700000000 ] - [ -0.0054235200000000, -0.0049096300000000, -0.0013926000000000 ] - [ -0.0000993000000000, -0.0000904400000000, 0.0000157300000000 ] - [ 0.0002705800000000, -0.0005473100000000, 0.0000822600000000 ] - [ 0.0034956400000000, 0.0003561300000000, -0.0028811000000000 ] - [ -0.0000547900000000, 0.0005226200000000, -0.0000890300000000 ] - [ -0.0002527500000000, 0.0004392500000000, -0.0002162400000000 ] - [ -0.0004924300000000, 0.0007231700000000, 0.0009539600000000 ] - [ 0.0002152100000000, 0.0007719800000000, 0.0001930600000000 ] - [ -0.0005020900000000, -0.0019171500000000, 0.0007915900000000 ] - [ -0.0001542200000000, -0.0007432100000000, 0.0001745400000000 ] - [ 0.0000775200000000, -0.0003166100000000, 0.0003813100000000 ] - [ -0.0002125400000000, 0.0005808400000000, 0.0001511200000000 ] - [ -0.0004042000000000, 0.0001022400000000, -0.0010567500000000 ] - [ 0.0001185600000000, -0.0005380500000000, 0.0001553100000000 ] - [ 0.0000838000000000, -0.0008388600000000, -0.0003049300000000 ] - [ -0.0002884200000000, -0.0009270600000000, -0.0001265400000000 ] - [ 0.0001468100000000, 0.0007455200000000, -0.0001956100000000 ] - [ 0.0002386200000000, 0.0007587300000000, 0.0000072700000000 ] - [ -0.0297477600000000, -0.0175783500000000, 0.0068035100000000 ] - [ -0.0001418600000000, 0.0004555700000000, 0.0010496400000000 ] - [ 0.0003293600000000, -0.0009190500000000, 0.0010908200000000 ] - [ 0.0003138800000000, -0.0007217900000000, 0.0009641400000000 ] - [ -0.0003744500000000, -0.0010435000000000, -0.0009271800000000 ] - [ -0.0015731300000000, 0.0006141400000000, -0.0015364000000000 ] - [ 0.0002840900000000, 0.0009396900000000, -0.0010000900000000 ] - [ 0.0003087500000000, 0.0009547600000000, -0.0010033300000000 ] - [ 0.0018873300000000, -0.0053511800000000, -0.0015425000000000 ] - [ 0.0011106700000000, -0.0007407800000000, -0.0007786900000000 ] - [ -0.0003200600000000, 0.0005859800000000, -0.0009676300000000 ] - [ -0.0002344000000000, 0.0004155900000000, -0.0011869700000000 ] - [ 0.0005417200000000, 0.0022014400000000, 0.0011011000000000 ] - [ 0.0003072500000000, 0.0007929900000000, 0.0010148700000000 ] - [ -0.0001994900000000, -0.0005986700000000, 0.0012455300000000 ] - [ -0.0003399000000000, -0.0007268500000000, 0.0009743900000000 ] - [ 0.0002455100000000, -0.0004211100000000, -0.0002637200000000 ] - [ 0.0001254500000000, 0.0002227100000000, -0.0001013400000000 ] - [ -0.0008885600000000, 0.0020741400000000, -0.0025638900000000 ] - [ -0.0001052200000000, -0.0003237100000000, -0.0000912600000000 ] - [ 0.0006660800000000, -0.0004787100000000, 0.0001489200000000 ] - [ -0.0002047000000000, -0.0007258200000000, 0.0003582100000000 ] - [ -0.0002132300000000, 0.0003016900000000, -0.0002028600000000 ] - [ -0.0002946700000000, 0.0010699800000000, -0.0000155800000000 ] - [ -0.0007528700000000, -0.0004129900000000, -0.0000059400000000 ] - [ 0.0001606700000000, -0.0004397000000000, 0.0000225900000000 ] - [ -0.0000764500000000, 0.0008171700000000, 0.0004523800000000 ] - [ 0.0000605300000000, -0.0006383700000000, -0.0000576300000000 ] - [ -0.0004711600000000, 0.0012806100000000, 0.0000176400000000 ] - [ -0.0002477900000000, 0.0005288000000000, -0.0001079200000000 ] - [ 0.0017475400000000, 0.0020427600000000, 0.0018382800000000 ] - [ 0.0002030700000000, -0.0004610800000000, -0.0000811900000000 ] - [ 0.0003006500000000, -0.0002684100000000, 0.0004967300000000 ] - [ -0.0004243700000000, -0.0080722600000000, 0.0007249200000000 ] - [ -0.0004500100000000, 0.0004387500000000, 0.0004062600000000 ] - [ 0.0002375500000000, 0.0003319300000000, 0.0005889500000000 ] - [ 0.0007517100000000, 0.0008392500000000, -0.0010583900000000 ] - [ -0.0002822100000000, 0.0005549200000000, -0.0006541700000000 ] - [ -0.0001606700000000, 0.0011669400000000, -0.0003130700000000 ] - [ -0.0000980300000000, -0.0003652200000000, -0.0004255100000000 ] - [ -0.0002237900000000, 0.0014623100000000, 0.0013475000000000 ] - [ 0.0001077800000000, 0.0005163000000000, -0.0004561600000000 ] - [ -0.0002133500000000, -0.0019821400000000, -0.0007176200000000 ] - [ 0.0002917500000000, -0.0005624500000000, -0.0005157100000000 ] - [ -0.0000284900000000, -0.0000066200000000, 0.0004952100000000 ] - [ -0.0002022900000000, 0.0000126200000000, 0.0005856800000000 ] - [ 0.0001883400000000, 0.0004494400000000, 0.0004224400000000 ] - [ -0.0000324400000000, 0.0006313200000000, 0.0001270500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002973200000000, -0.0012732900000000, 0.0004409700000000 ] - [ 0.0013501900000000, -0.0004812000000000, 0.0045475100000000 ] - [ 0.0088723000000000, 0.0019324400000000, -0.0050122500000000 ] - [ -0.0050384000000000, -0.0028741300000000, -0.0015818100000000 ] - [ 0.0005956800000000, 0.0011896100000000, 0.0005251800000000 ] - [ -0.0008393500000000, 0.0014368900000000, 0.0000581000000000 ] - [ 0.0005636900000000, -0.0014762200000000, -0.0003722300000000 ] - [ -0.0002619100000000, -0.0010481400000000, -0.0001031900000000 ] - [ 0.0002901900000000, -0.0040766400000000, 0.0083152500000000 ] - [ -0.0008582700000000, 0.0011392400000000, -0.0008360200000000 ] - [ -0.0119457700000000, 0.0004932800000000, 0.0059858100000000 ] - [ 0.0013092600000000, -0.0002391100000000, -0.0010307800000000 ] - [ -0.0003994200000000, -0.0010233800000000, 0.0008437900000000 ] - [ 0.0002823700000000, -0.0011159600000000, 0.0006851000000000 ] - [ -0.0003646200000000, 0.0008340800000000, -0.0002457900000000 ] - [ -0.0000769600000000, 0.0018597500000000, -0.0012003400000000 ] - [ 0.0648350100000000, 0.0038525200000000, -0.0510118000000000 ] - [ -0.0007449700000000, -0.0002420400000000, 0.0004717100000000 ] - [ 0.0003277400000000, 0.0001899500000000, 0.0004418700000000 ] - [ 0.0003855400000000, 0.0001844900000000, 0.0002654500000000 ] - [ -0.0005127400000000, -0.0000144800000000, -0.0000864900000000 ] - [ -0.0001398500000000, 0.0003181100000000, -0.0000880100000000 ] - [ 0.0002006100000000, -0.0002083200000000, -0.0000134600000000 ] - [ 0.0003058600000000, -0.0002089100000000, 0.0001251700000000 ] - [ 0.0000300900000000, 0.0001253400000000, 0.0001826400000000 ] - [ 0.0015918900000000, 0.0006519000000000, -0.0010826600000000 ] - [ 0.0006074300000000, -0.0001413300000000, 0.0004408000000000 ] - [ -0.0004502200000000, -0.0001821000000000, 0.0004382300000000 ] - [ 0.0002954400000000, -0.0002018500000000, -0.0001631500000000 ] - [ 0.0001678700000000, -0.0002042500000000, -0.0000523100000000 ] - [ -0.0002591600000000, 0.0001969400000000, 0.0003326400000000 ] - [ -0.0003967200000000, 0.0002182600000000, 0.0001100500000000 ] - [ -0.0003379900000000, -0.0003196400000000, 0.0004320800000000 ] - [ -0.0001415500000000, 0.0002063700000000, 0.0002748900000000 ] - [ 0.0001854000000000, -0.0005344400000000, -0.0008490300000000 ] - [ 0.0001265600000000, -0.0002470100000000, -0.0000926500000000 ] - [ -0.0002000000000000, -0.0001651000000000, -0.0000618600000000 ] - [ -0.0001723000000000, 0.0000645100000000, 0.0006086400000000 ] - [ 0.0000925200000000, 0.0005066800000000, 0.0000229800000000 ] - [ 0.0002737600000000, 0.0001302300000000, -0.0001882700000000 ] - [ 0.0002685600000000, -0.0003237800000000, 0.0001179200000000 ] - [ 0.0000554600000000, -0.0003239300000000, 0.0003366900000000 ] - [ -0.0002187500000000, 0.0002829000000000, 0.0002730400000000 ] - [ 0.0024515100000000, -0.0016629100000000, -0.0001760100000000 ] - [ 0.0002484500000000, 0.0002092900000000, 0.0004101700000000 ] - [ 0.0001527600000000, 0.0001909200000000, 0.0001056800000000 ] - [ 0.0017086300000000, 0.0000230600000000, -0.0023566900000000 ] - [ -0.0003768600000000, -0.0000749300000000, -0.0001241300000000 ] - [ -0.0002261100000000, -0.0012031500000000, -0.0007499100000000 ] - [ -0.0014334900000000, 0.0023120400000000, 0.0010110600000000 ] - [ -0.0002117800000000, 0.0006978100000000, -0.0000721600000000 ] - [ -0.0000264500000000, 0.0007406000000000, -0.0001361700000000 ] - [ -0.0004866000000000, -0.0001680400000000, 0.0008726800000000 ] - [ 0.0002668500000000, 0.0006548500000000, 0.0001450800000000 ] - [ -0.0002330500000000, -0.0010897500000000, 0.0004153600000000 ] - [ -0.0001941800000000, -0.0007016600000000, 0.0001733800000000 ] - [ -0.0004776300000000, 0.0016241800000000, -0.0001766400000000 ] - [ -0.0001853600000000, 0.0006886300000000, 0.0001806800000000 ] - [ 0.0012884300000000, 0.0007354400000000, 0.0013986900000000 ] - [ -0.0002117100000000, -0.0003646100000000, 0.0001515400000000 ] - [ -0.0000936600000000, -0.0006716500000000, -0.0002297800000000 ] - [ -0.0002737200000000, -0.0010191700000000, -0.0003608000000000 ] - [ 0.0000786800000000, 0.0007442900000000, -0.0001385100000000 ] - [ 0.0001517600000000, 0.0001247400000000, 0.0003016300000000 ] - [ -0.0715499400000000, -0.0029805000000000, 0.0466275400000000 ] - [ 0.0007410700000000, 0.0006902900000000, 0.0018159900000000 ] - [ 0.0001083000000000, -0.0005051300000000, -0.0005216900000000 ] - [ 0.0003391200000000, -0.0006017600000000, 0.0006701500000000 ] - [ 0.0000902000000000, -0.0004496400000000, -0.0009494800000000 ] - [ -0.0008431900000000, -0.0002800300000000, -0.0000665900000000 ] - [ 0.0003247900000000, 0.0007606200000000, -0.0012046200000000 ] - [ 0.0003898900000000, 0.0008687000000000, -0.0015000600000000 ] - [ 0.0010487700000000, -0.0018570900000000, -0.0017502300000000 ] - [ 0.0000598200000000, -0.0001512800000000, 0.0005903800000000 ] - [ -0.0007254200000000, 0.0007673900000000, -0.0011668100000000 ] - [ -0.0003294300000000, 0.0007525700000000, -0.0031561400000000 ] - [ 0.0003005500000000, 0.0008641000000000, 0.0017172900000000 ] - [ 0.0004874900000000, 0.0008147400000000, 0.0012167000000000 ] - [ -0.0003074100000000, -0.0006342100000000, 0.0002541300000000 ] - [ -0.0001264500000000, -0.0007459800000000, 0.0006794100000000 ] - [ 0.0010980900000000, 0.0011637100000000, -0.0022070600000000 ] - [ -0.0003051200000000, 0.0003439200000000, -0.0003218000000000 ] - [ -0.0015534800000000, 0.0013347100000000, 0.0006174600000000 ] - [ 0.0002219900000000, -0.0002555600000000, 0.0001542500000000 ] - [ 0.0001434800000000, -0.0002184800000000, 0.0002117800000000 ] - [ 0.0007028900000000, -0.0020442900000000, -0.0005533700000000 ] - [ -0.0000037200000000, 0.0002251000000000, -0.0000727700000000 ] - [ -0.0004924400000000, 0.0003903500000000, 0.0001215600000000 ] - [ -0.0007316500000000, -0.0004631600000000, 0.0002614200000000 ] - [ 0.0003509300000000, 0.0014381100000000, -0.0009839900000000 ] - [ -0.0008561400000000, 0.0004979400000000, 0.0011914900000000 ] - [ -0.0019304000000000, 0.0006588200000000, -0.0007387800000000 ] - [ -0.0001840800000000, -0.0001211500000000, -0.0006201900000000 ] - [ -0.0001885400000000, 0.0003976600000000, -0.0002176100000000 ] - [ -0.0008425400000000, -0.0011952900000000, 0.0008704400000000 ] - [ 0.0006900900000000, -0.0005947600000000, 0.0001511200000000 ] - [ 0.0034374600000000, -0.0010829800000000, 0.0026660600000000 ] - [ 0.0103577900000000, 0.0025215900000000, -0.0004146200000000 ] - [ 0.0003915700000000, 0.0004855000000000, 0.0000175000000000 ] - [ -0.0005860100000000, 0.0001510200000000, -0.0000818800000000 ] - [ 0.0003922800000000, 0.0011497800000000, -0.0008262900000000 ] - [ -0.0000332700000000, 0.0005309300000000, -0.0004750700000000 ] - [ -0.0002007600000000, -0.0002982000000000, -0.0006681100000000 ] - [ 0.0000353800000000, -0.0004863000000000, -0.0004793800000000 ] - [ -0.0005817600000000, -0.0026075900000000, -0.0017402800000000 ] - [ 0.0001320200000000, 0.0005743300000000, -0.0004843500000000 ] - [ -0.0028042200000000, -0.0005100100000000, -0.0021178600000000 ] - [ 0.0021738100000000, -0.0003474300000000, -0.0011009200000000 ] - [ -0.0002979900000000, -0.0005258800000000, 0.0006035200000000 ] - [ 0.0000071100000000, -0.0003539900000000, 0.0008188400000000 ] - [ 0.0002895500000000, 0.0003763800000000, 0.0002708000000000 ] - [ -0.0001141300000000, 0.0008742300000000, 0.0000426000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001729000000000, -0.0006697700000000, -0.0001693700000000 ] - [ -0.0014732300000000, -0.0014896400000000, -0.0043123100000000 ] - [ -0.0088000300000000, -0.0000046300000000, 0.0051242700000000 ] - [ 0.0051186100000000, 0.0047858000000000, 0.0018274900000000 ] - [ -0.0007110700000000, 0.0007607400000000, -0.0007915300000000 ] - [ 0.0007232100000000, 0.0005156400000000, -0.0003147200000000 ] - [ -0.0004447300000000, -0.0004782000000000, 0.0001285800000000 ] - [ 0.0003687800000000, -0.0009048100000000, -0.0001474200000000 ] - [ -0.0001930200000000, 0.0059484000000000, -0.0085043500000000 ] - [ 0.0009640100000000, 0.0008077500000000, 0.0005760000000000 ] - [ 0.0120189000000000, -0.0025014900000000, -0.0062016700000000 ] - [ -0.0014402000000000, -0.0017225800000000, 0.0007770100000000 ] - [ 0.0005183400000000, -0.0009273100000000, -0.0005822900000000 ] - [ -0.0001734100000000, -0.0008334900000000, -0.0004268000000000 ] - [ 0.0002418400000000, 0.0011142600000000, 0.0004940200000000 ] - [ -0.0000238500000000, 0.0000851600000000, 0.0014481900000000 ] - [ -0.0641319700000000, -0.0041459900000000, 0.0492663000000000 ] - [ 0.0001857800000000, -0.0001643600000000, -0.0003666200000000 ] - [ 0.0002324500000000, 0.0002136100000000, -0.0003371700000000 ] - [ 0.0001684800000000, 0.0002211800000000, -0.0001617900000000 ] - [ -0.0000396200000000, 0.0004113200000000, -0.0000122700000000 ] - [ -0.0004104800000000, 0.0000917000000000, -0.0000139300000000 ] - [ 0.0003521300000000, -0.0001979600000000, -0.0000889700000000 ] - [ 0.0002561700000000, -0.0001978300000000, -0.0002299500000000 ] - [ 0.0005129500000000, 0.0002800500000000, -0.0002829100000000 ] - [ -0.0010366100000000, -0.0002434800000000, 0.0009882700000000 ] - [ -0.0011476300000000, -0.0002643600000000, -0.0005381600000000 ] - [ -0.0001057600000000, -0.0002240000000000, -0.0005411000000000 ] - [ 0.0002561900000000, -0.0002039600000000, 0.0002659900000000 ] - [ 0.0003887300000000, -0.0002024000000000, 0.0001555600000000 ] - [ -0.0002949500000000, 0.0002117000000000, -0.0002297900000000 ] - [ -0.0001590700000000, 0.0001882300000000, -0.0000055300000000 ] - [ -0.0000142200000000, 0.0007839000000000, -0.0003837900000000 ] - [ -0.0002187500000000, 0.0002438400000000, -0.0002253000000000 ] - [ 0.0001755500000000, 0.0000988100000000, 0.0008947400000000 ] - [ 0.0002282400000000, -0.0002065900000000, 0.0001356800000000 ] - [ -0.0001581600000000, -0.0002827200000000, 0.0000129800000000 ] - [ -0.0001866100000000, -0.0005102300000000, -0.0006553700000000 ] - [ 0.0002636700000000, -0.0000463700000000, -0.0000607100000000 ] - [ 0.0000823200000000, 0.0003205000000000, 0.0001443600000000 ] - [ 0.0000881400000000, -0.0001293300000000, -0.0001622100000000 ] - [ 0.0003010800000000, -0.0001291400000000, -0.0003817000000000 ] - [ -0.0001590600000000, 0.0001577900000000, -0.0003169000000000 ] - [ -0.0028211200000000, 0.0021356400000000, 0.0001480900000000 ] - [ 0.0001083100000000, 0.0002410100000000, -0.0003660100000000 ] - [ 0.0002042800000000, 0.0002598000000000, -0.0000589500000000 ] - [ -0.0020830000000000, -0.0005274600000000, 0.0023479000000000 ] - [ 0.0000172000000000, -0.0003730400000000, 0.0001709200000000 ] - [ 0.0005288500000000, -0.0001021500000000, 0.0004163100000000 ] - [ 0.0017276600000000, -0.0035957500000000, -0.0013413000000000 ] - [ -0.0000925600000000, 0.0006093000000000, -0.0002531800000000 ] - [ -0.0002774400000000, 0.0005632100000000, -0.0001900700000000 ] - [ 0.0008009400000000, 0.0014911800000000, -0.0005348100000000 ] - [ 0.0000355100000000, 0.0006568200000000, 0.0001833300000000 ] - [ -0.0000693900000000, -0.0002096300000000, -0.0000906900000000 ] - [ -0.0001100800000000, -0.0006043500000000, 0.0001534300000000 ] - [ 0.0001765600000000, -0.0003238500000000, 0.0005055200000000 ] - [ -0.0001194400000000, 0.0006187800000000, 0.0001479100000000 ] - [ -0.0009719200000000, -0.0020138000000000, -0.0010597900000000 ] - [ 0.0005135500000000, -0.0009399300000000, 0.0001758000000000 ] - [ -0.0002114700000000, -0.0006381600000000, -0.0001004400000000 ] - [ -0.0000307600000000, -0.0002925200000000, 0.0000326100000000 ] - [ 0.0002244100000000, 0.0005549800000000, -0.0001841700000000 ] - [ 0.0001528900000000, 0.0011901700000000, -0.0006307200000000 ] - [ 0.0694963300000000, 0.0044913700000000, -0.0428670900000000 ] - [ -0.0013141900000000, 0.0007718800000000, 0.0001844300000000 ] - [ 0.0004786400000000, -0.0009468000000000, 0.0025176200000000 ] - [ 0.0002502000000000, -0.0008603300000000, 0.0013234900000000 ] - [ -0.0006741000000000, -0.0010016200000000, -0.0010469700000000 ] - [ 0.0002442300000000, -0.0011799900000000, -0.0019354100000000 ] - [ 0.0002634100000000, 0.0007012000000000, -0.0007897500000000 ] - [ 0.0001974200000000, 0.0005951400000000, -0.0004954600000000 ] - [ -0.0004324800000000, 0.0003313600000000, -0.0002507700000000 ] - [ 0.0005337800000000, -0.0013037500000000, -0.0025843200000000 ] - [ 0.0001304400000000, 0.0006961200000000, -0.0008335900000000 ] - [ -0.0002534000000000, 0.0007102900000000, 0.0011607700000000 ] - [ 0.0002858000000000, 0.0005989000000000, 0.0002766100000000 ] - [ 0.0001038000000000, 0.0006480100000000, 0.0007803900000000 ] - [ -0.0002847800000000, -0.0008350900000000, 0.0017450000000000 ] - [ -0.0004588500000000, -0.0007190500000000, 0.0013153100000000 ] - [ -0.0005837100000000, -0.0004060500000000, 0.0020968500000000 ] - [ 0.0008489700000000, 0.0004289300000000, 0.0001856900000000 ] - [ 0.0010082400000000, -0.0021300200000000, -0.0006980800000000 ] - [ -0.0007455000000000, -0.0005109100000000, -0.0002805000000000 ] - [ 0.0003881700000000, -0.0005528900000000, -0.0000761900000000 ] - [ -0.0001751600000000, 0.0012626900000000, 0.0006815700000000 ] - [ -0.0005260600000000, 0.0005402400000000, 0.0001979700000000 ] - [ -0.0000380000000000, 0.0003819600000000, 0.0000070600000000 ] - [ 0.0002005300000000, -0.0003035500000000, -0.0001248100000000 ] - [ -0.0008796300000000, -0.0021974200000000, 0.0011127700000000 ] - [ 0.0014215600000000, 0.0002753500000000, -0.0011157400000000 ] - [ 0.0024826200000000, 0.0001061800000000, 0.0008738300000000 ] - [ -0.0003504400000000, 0.0008975300000000, 0.0004862100000000 ] - [ -0.0003396800000000, 0.0003717500000000, 0.0000847700000000 ] - [ 0.0013723100000000, 0.0004424700000000, -0.0009672200000000 ] - [ -0.0001549100000000, -0.0001795000000000, -0.0002850300000000 ] - [ -0.0032269800000000, 0.0001207900000000, -0.0017459600000000 ] - [ -0.0100512200000000, -0.0034383200000000, 0.0014142000000000 ] - [ -0.0005988700000000, 0.0004745300000000, 0.0008739300000000 ] - [ 0.0003919900000000, 0.0008127600000000, 0.0009831200000000 ] - [ -0.0001982100000000, -0.0001871200000000, -0.0000859000000000 ] - [ 0.0002349300000000, 0.0004267400000000, -0.0004276400000000 ] - [ -0.0000045700000000, -0.0006669700000000, -0.0002241200000000 ] - [ -0.0002331900000000, -0.0004742900000000, -0.0004199300000000 ] - [ 0.0003686800000000, 0.0035848100000000, 0.0008185900000000 ] - [ -0.0003226900000000, 0.0003864400000000, -0.0004177500000000 ] - [ 0.0029869100000000, -0.0004457200000000, 0.0012230700000000 ] - [ -0.0019590700000000, -0.0006090500000000, 0.0001968000000000 ] - [ 0.0000999800000000, -0.0004325200000000, 0.0003009500000000 ] - [ -0.0002082000000000, -0.0006045700000000, 0.0000824100000000 ] - [ -0.0000881200000000, 0.0005875100000000, 0.0006266700000000 ] - [ 0.0003140500000000, 0.0000806300000000, 0.0008556300000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017248500000000, -0.0029138700000000, 0.0009760100000000 ] - [ 0.0041131900000000, 0.0047604000000000, -0.0069876900000000 ] - [ -0.0007986400000000, 0.0012458200000000, -0.0003446900000000 ] - [ 0.0007014500000000, 0.0009522900000000, 0.0003559000000000 ] - [ -0.0001104300000000, 0.0016996800000000, -0.0013502300000000 ] - [ 0.0006318200000000, 0.0008754300000000, -0.0001347200000000 ] - [ -0.0003586200000000, -0.0017452900000000, -0.0008010200000000 ] - [ 0.0006470000000000, -0.0004561700000000, 0.0004814600000000 ] - [ -0.0007216600000000, 0.0022594800000000, 0.0018159000000000 ] - [ 0.0011405200000000, 0.0000162100000000, -0.0013025900000000 ] - [ -0.0051217100000000, -0.0026879200000000, 0.0026690900000000 ] - [ 0.0006704800000000, -0.0013491900000000, -0.0001131500000000 ] - [ -0.0007381400000000, 0.0012404900000000, 0.0012694200000000 ] - [ 0.0013325600000000, -0.0013326800000000, 0.0001523200000000 ] - [ 0.0003487700000000, 0.0012991500000000, -0.0000294500000000 ] - [ -0.0004331700000000, 0.0006561300000000, 0.0000568700000000 ] - [ -0.0001606400000000, -0.0001929600000000, -0.0001140100000000 ] - [ -0.0001141400000000, -0.0002175900000000, 0.0000906400000000 ] - [ -0.0004127200000000, 0.0003189300000000, 0.0000473100000000 ] - [ 0.0005764000000000, 0.0002878800000000, 0.0001030300000000 ] - [ -0.0006220300000000, 0.0002932000000000, -0.0000595800000000 ] - [ -0.0000805700000000, 0.0002247000000000, -0.0000295300000000 ] - [ 0.0003605500000000, -0.0001267800000000, -0.0001369000000000 ] - [ 0.0001454300000000, -0.0002139400000000, 0.0000430600000000 ] - [ 0.0002641400000000, 0.0000723500000000, 0.0000396000000000 ] - [ 0.0004976100000000, 0.0001906400000000, -0.0001759900000000 ] - [ 0.0000012200000000, -0.0018738100000000, -0.0026991000000000 ] - [ 0.0007019300000000, -0.0005968900000000, -0.0000201700000000 ] - [ 0.0001358300000000, -0.0002058200000000, -0.0000197800000000 ] - [ 0.0004022500000000, -0.0002033000000000, 0.0000776900000000 ] - [ -0.0005246700000000, -0.0050792000000000, 0.0019542200000000 ] - [ 0.0001717600000000, 0.0002832000000000, -0.0001453200000000 ] - [ -0.0859030500000000, -0.0798421900000000, 0.0999087200000000 ] - [ 0.0001228500000000, 0.0002666700000000, -0.0000463100000000 ] - [ 0.0001490800000000, -0.0001384100000000, -0.0000422300000000 ] - [ 0.0002061400000000, -0.0002206500000000, 0.0000387400000000 ] - [ 0.0001532300000000, 0.0002407300000000, -0.0005971300000000 ] - [ 0.0001540700000000, -0.0009443700000000, 0.0006243400000000 ] - [ 0.0001169100000000, 0.0002398800000000, 0.0000250800000000 ] - [ 0.0002549900000000, 0.0002720300000000, -0.0000628500000000 ] - [ 0.0001075200000000, -0.0002296600000000, -0.0000452100000000 ] - [ 0.0002703900000000, -0.0001312400000000, -0.0000289400000000 ] - [ -0.0001662500000000, 0.0007766600000000, 0.0001951100000000 ] - [ -0.0001623700000000, 0.0003945600000000, 0.0000256400000000 ] - [ 0.0000777600000000, 0.0005525700000000, -0.0000688600000000 ] - [ 0.0002276600000000, 0.0001781300000000, 0.0000553800000000 ] - [ -0.0002108700000000, -0.0004526800000000, -0.0001168800000000 ] - [ -0.0001100300000000, -0.0002261800000000, 0.0000474000000000 ] - [ 0.0001343700000000, -0.0007297200000000, -0.0003336300000000 ] - [ 0.0001948400000000, -0.0007082200000000, -0.0000090900000000 ] - [ -0.0000779700000000, 0.0005798000000000, -0.0002432200000000 ] - [ -0.0001125800000000, 0.0006801000000000, -0.0001094400000000 ] - [ -0.0024530700000000, -0.0009055700000000, -0.0008589300000000 ] - [ 0.0002949900000000, 0.0007491400000000, 0.0002046200000000 ] - [ -0.0001196200000000, -0.0004855000000000, 0.0002690500000000 ] - [ -0.0001094000000000, -0.0006335500000000, 0.0001272100000000 ] - [ -0.0006085400000000, 0.0007602900000000, -0.0000204500000000 ] - [ -0.0001371900000000, 0.0006401200000000, 0.0001668100000000 ] - [ -0.0004245400000000, -0.0007873900000000, 0.0002527000000000 ] - [ 0.0003304800000000, -0.0007058400000000, 0.0001628900000000 ] - [ -0.0001648800000000, -0.0006948000000000, -0.0002032900000000 ] - [ -0.0001335800000000, -0.0005302800000000, -0.0001255100000000 ] - [ 0.0014579200000000, 0.0012197000000000, 0.0005188200000000 ] - [ 0.0016536900000000, 0.0005565600000000, -0.0010424600000000 ] - [ 0.0003924100000000, 0.0006490100000000, 0.0030557400000000 ] - [ -0.0005531100000000, 0.0008280700000000, 0.0008592000000000 ] - [ 0.0006650300000000, -0.0019517000000000, 0.0006907100000000 ] - [ -0.0002718100000000, -0.0002720700000000, 0.0009154400000000 ] - [ -0.0002416700000000, -0.0010185100000000, -0.0012176400000000 ] - [ -0.0003672200000000, -0.0006771100000000, -0.0008207900000000 ] - [ 0.0004378100000000, 0.0006249400000000, -0.0009204500000000 ] - [ 0.0000969500000000, 0.0007893600000000, -0.0011164700000000 ] - [ 0.0007408100000000, -0.0007600300000000, -0.0010865700000000 ] - [ -0.0000744500000000, -0.0006721300000000, -0.0009154300000000 ] - [ -0.0016217800000000, 0.0022607900000000, 0.0005591100000000 ] - [ -0.0028505000000000, 0.0000258300000000, -0.0021934400000000 ] - [ 0.0004297300000000, 0.0007322000000000, 0.0011378500000000 ] - [ 0.0001240400000000, 0.0006643200000000, 0.0009591400000000 ] - [ 0.0055841600000000, -0.0020936900000000, 0.0016222900000000 ] - [ -0.0009463100000000, -0.0008344700000000, 0.0010797600000000 ] - [ 0.0796078100000000, 0.0847873200000000, -0.0963907700000000 ] - [ -0.0003808000000000, 0.0004251400000000, -0.0001869800000000 ] - [ -0.0000668400000000, -0.0005175200000000, -0.0000161300000000 ] - [ -0.0005044600000000, -0.0004086300000000, -0.0000267300000000 ] - [ 0.0001637500000000, -0.0008149300000000, 0.0006566600000000 ] - [ 0.0000743700000000, 0.0001014800000000, -0.0002906300000000 ] - [ -0.0000539500000000, 0.0002219100000000, -0.0001493700000000 ] - [ -0.0004777900000000, 0.0005813100000000, 0.0002358700000000 ] - [ -0.0000594800000000, -0.0001608300000000, 0.0003541200000000 ] - [ -0.0005115500000000, -0.0007528200000000, -0.0002537600000000 ] - [ 0.0002822300000000, 0.0010322300000000, -0.0014484900000000 ] - [ 0.0020985200000000, 0.0000408600000000, -0.0000413500000000 ] - [ 0.0001539300000000, 0.0000281800000000, -0.0003256000000000 ] - [ -0.0006006400000000, 0.0003346900000000, -0.0000947100000000 ] - [ 0.0005811300000000, -0.0001619800000000, 0.0002670700000000 ] - [ -0.0000684000000000, -0.0003549000000000, -0.0001038800000000 ] - [ 0.0002340400000000, -0.0003378900000000, 0.0007858000000000 ] - [ -0.0000015100000000, -0.0005275100000000, 0.0000940600000000 ] - [ 0.0009840800000000, 0.0007953200000000, 0.0000844000000000 ] - [ -0.0005822900000000, 0.0002996800000000, 0.0006442800000000 ] - [ 0.0015701500000000, 0.0016773900000000, -0.0002965400000000 ] - [ -0.0004554300000000, 0.0004223500000000, -0.0004578000000000 ] - [ 0.0002618200000000, -0.0009496900000000, -0.0001291700000000 ] - [ -0.0003162900000000, -0.0005295600000000, -0.0004089900000000 ] - [ -0.0016881100000000, -0.0008512400000000, 0.0004293800000000 ] - [ -0.0003699800000000, 0.0007123900000000, -0.0005440200000000 ] - [ 0.0018228200000000, -0.0002912100000000, -0.0003198100000000 ] - [ -0.0010186700000000, -0.0005161000000000, -0.0005953400000000 ] - [ 0.0000510900000000, -0.0006027300000000, 0.0005774800000000 ] - [ -0.0002344900000000, -0.0004467700000000, 0.0004062800000000 ] - [ -0.0006429300000000, -0.0003572400000000, -0.0001619700000000 ] - [ -0.0007798400000000, 0.0016051900000000, 0.0007614900000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018324300000000, 0.0009406600000000, -0.0007140100000000 ] - [ -0.0042392400000000, -0.0069175800000000, 0.0073259500000000 ] - [ 0.0008921100000000, 0.0007133800000000, 0.0006070200000000 ] - [ -0.0005841700000000, 0.0009923100000000, -0.0001057400000000 ] - [ -0.0000150500000000, 0.0002425400000000, 0.0011141800000000 ] - [ -0.0007439400000000, 0.0010792900000000, -0.0001237300000000 ] - [ 0.0005020800000000, -0.0002006800000000, 0.0005545500000000 ] - [ -0.0005361500000000, -0.0014891500000000, -0.0007306500000000 ] - [ 0.0008749500000000, -0.0003209300000000, -0.0020798800000000 ] - [ -0.0010272900000000, 0.0019194700000000, 0.0010339800000000 ] - [ 0.0049212900000000, 0.0007378400000000, -0.0029338100000000 ] - [ -0.0007862600000000, -0.0006128200000000, -0.0001376500000000 ] - [ 0.0008150600000000, -0.0032073000000000, -0.0010190900000000 ] - [ -0.0012241300000000, -0.0006094200000000, 0.0001043500000000 ] - [ -0.0004692900000000, 0.0006527100000000, 0.0002856100000000 ] - [ 0.0003317400000000, 0.0012990700000000, 0.0001965100000000 ] - [ -0.0003875700000000, -0.0002134000000000, 0.0002105300000000 ] - [ -0.0004412400000000, -0.0001887000000000, 0.0000138600000000 ] - [ 0.0009634800000000, 0.0001015300000000, 0.0000567800000000 ] - [ -0.0000190100000000, 0.0001180000000000, 0.0000012100000000 ] - [ 0.0000621200000000, 0.0001141700000000, -0.0000453600000000 ] - [ -0.0004704100000000, 0.0001824200000000, -0.0000712500000000 ] - [ 0.0001903900000000, -0.0002773800000000, 0.0000342600000000 ] - [ 0.0004184700000000, -0.0001915900000000, -0.0001483200000000 ] - [ 0.0002854500000000, 0.0003314300000000, -0.0001405200000000 ] - [ 0.0000628600000000, 0.0002141300000000, 0.0000703200000000 ] - [ -0.0005843700000000, 0.0014512100000000, 0.0025723200000000 ] - [ -0.0012681500000000, 0.0001970800000000, -0.0000800500000000 ] - [ 0.0004126400000000, -0.0002013000000000, 0.0001208500000000 ] - [ 0.0001556000000000, -0.0002030800000000, 0.0000264200000000 ] - [ 0.0000011900000000, 0.0054601100000000, -0.0018378300000000 ] - [ -0.0007252000000000, 0.0001237700000000, 0.0002486000000000 ] - [ 0.0833008800000000, 0.0813484100000000, -0.1010093500000000 ] - [ -0.0004833100000000, 0.0001834600000000, 0.0000961900000000 ] - [ 0.0002104600000000, -0.0003105600000000, 0.0000902200000000 ] - [ 0.0001502900000000, -0.0002323700000000, 0.0000062800000000 ] - [ -0.0005141500000000, -0.0006839000000000, 0.0005424500000000 ] - [ -0.0005139300000000, 0.0005036000000000, -0.0006819600000000 ] - [ 0.0002387100000000, 0.0002109600000000, -0.0000700600000000 ] - [ 0.0001025600000000, 0.0001798600000000, 0.0000188400000000 ] - [ 0.0002473300000000, -0.0002236900000000, 0.0000019200000000 ] - [ 0.0000888500000000, -0.0003208300000000, -0.0000180000000000 ] - [ -0.0001939600000000, -0.0003213000000000, -0.0002408200000000 ] - [ -0.0001907000000000, 0.0000554500000000, -0.0000706000000000 ] - [ 0.0002798000000000, -0.0000989800000000, 0.0001142300000000 ] - [ 0.0001295000000000, 0.0002718100000000, -0.0000086000000000 ] - [ -0.0001464100000000, -0.0000006200000000, 0.0001598300000000 ] - [ -0.0002481200000000, -0.0002235900000000, -0.0000001400000000 ] - [ 0.0001670900000000, -0.0005735400000000, 0.0000064600000000 ] - [ 0.0001117500000000, -0.0006016400000000, -0.0003211500000000 ] - [ -0.0002264100000000, 0.0007272500000000, -0.0000815700000000 ] - [ -0.0001885400000000, 0.0006245100000000, -0.0002171600000000 ] - [ 0.0027667700000000, 0.0021712100000000, 0.0011185300000000 ] - [ 0.0000093300000000, 0.0005619100000000, 0.0001245400000000 ] - [ -0.0001843400000000, -0.0008165700000000, 0.0000581200000000 ] - [ -0.0001946800000000, -0.0006714400000000, 0.0001994500000000 ] - [ 0.0003001500000000, 0.0005417600000000, 0.0003554100000000 ] - [ -0.0001675400000000, 0.0006655200000000, 0.0001605800000000 ] - [ 0.0007331900000000, -0.0005236800000000, 0.0000919800000000 ] - [ -0.0000266200000000, -0.0005992700000000, 0.0001629500000000 ] - [ -0.0001397700000000, -0.0006144800000000, -0.0001239500000000 ] - [ -0.0001700200000000, -0.0007789900000000, -0.0002021400000000 ] - [ -0.0011431000000000, 0.0000959400000000, -0.0008382300000000 ] - [ -0.0013694000000000, 0.0007595500000000, 0.0007279700000000 ] - [ -0.0009685600000000, 0.0008129300000000, -0.0010521600000000 ] - [ -0.0000329300000000, 0.0006370900000000, 0.0011345300000000 ] - [ -0.0000896000000000, 0.0004830000000000, 0.0012953800000000 ] - [ 0.0008557300000000, -0.0011873000000000, 0.0010783800000000 ] - [ -0.0003441100000000, -0.0004467800000000, -0.0007799900000000 ] - [ -0.0002292200000000, -0.0007886600000000, -0.0011779600000000 ] - [ 0.0001642200000000, 0.0008443700000000, -0.0010753800000000 ] - [ 0.0004876200000000, 0.0006716600000000, -0.0008769000000000 ] - [ -0.0001431800000000, -0.0007020300000000, -0.0009103900000000 ] - [ 0.0006600000000000, -0.0007870700000000, -0.0010802400000000 ] - [ 0.0010309400000000, -0.0007763800000000, -0.0025336100000000 ] - [ 0.0022875200000000, 0.0014536200000000, 0.0002219900000000 ] - [ 0.0001544500000000, 0.0007304900000000, 0.0008608400000000 ] - [ 0.0004637800000000, 0.0007979800000000, 0.0010357600000000 ] - [ -0.0060855600000000, 0.0007224100000000, 0.0003226400000000 ] - [ 0.0003591700000000, -0.0006337800000000, 0.0009168300000000 ] - [ -0.0768624300000000, -0.0848498100000000, 0.0973878500000000 ] - [ 0.0009127900000000, 0.0003491600000000, 0.0000470100000000 ] - [ -0.0004688300000000, -0.0002591400000000, -0.0001207300000000 ] - [ -0.0000240100000000, -0.0003594000000000, -0.0001015700000000 ] - [ 0.0003756400000000, 0.0000404500000000, -0.0005234600000000 ] - [ 0.0004525800000000, -0.0008786000000000, 0.0004274600000000 ] - [ -0.0004711600000000, 0.0005488400000000, 0.0002836700000000 ] - [ -0.0000573100000000, 0.0001848100000000, -0.0001070400000000 ] - [ -0.0004653400000000, -0.0006077300000000, -0.0002196500000000 ] - [ -0.0000226700000000, -0.0000128300000000, 0.0003916000000000 ] - [ 0.0002540300000000, -0.0002631000000000, 0.0015762200000000 ] - [ -0.0015636200000000, 0.0007499600000000, 0.0001564100000000 ] - [ -0.0006901200000000, 0.0007434500000000, 0.0001893100000000 ] - [ 0.0000691100000000, 0.0004348500000000, -0.0000397300000000 ] - [ -0.0000516500000000, -0.0006068400000000, -0.0004067100000000 ] - [ 0.0006024500000000, -0.0004197900000000, -0.0000335400000000 ] - [ -0.0000232700000000, -0.0006231600000000, 0.0001157400000000 ] - [ 0.0001939400000000, -0.0004289900000000, 0.0008121100000000 ] - [ -0.0011813900000000, 0.0001740600000000, 0.0008160700000000 ] - [ 0.0003774900000000, 0.0006666200000000, 0.0002517600000000 ] - [ -0.0013692700000000, -0.0006873700000000, -0.0005833100000000 ] - [ 0.0006567200000000, 0.0005357000000000, -0.0004432500000000 ] - [ -0.0004720900000000, -0.0000149300000000, -0.0007686100000000 ] - [ 0.0001178700000000, -0.0004332200000000, -0.0004892800000000 ] - [ 0.0014770700000000, 0.0017361800000000, -0.0012967200000000 ] - [ 0.0001703100000000, 0.0002528400000000, -0.0003540600000000 ] - [ -0.0016180900000000, -0.0006852200000000, -0.0006117000000000 ] - [ 0.0012239100000000, -0.0004410500000000, -0.0002959800000000 ] - [ -0.0002477800000000, -0.0003568800000000, 0.0003212700000000 ] - [ 0.0000299300000000, -0.0005148400000000, 0.0004918000000000 ] - [ 0.0008501000000000, 0.0013099000000000, 0.0010566500000000 ] - [ 0.0009835900000000, -0.0006590300000000, 0.0001289800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0024521900000000, -0.0005502200000000, 0.0000524800000000 ] - [ 0.0081686800000000, 0.0062922700000000, -0.0026832800000000 ] - [ -0.0010082400000000, 0.0025222900000000, 0.0003017900000000 ] - [ 0.0003197600000000, 0.0013205500000000, 0.0001673200000000 ] - [ 0.0034805900000000, 0.0045298400000000, -0.0096629200000000 ] - [ -0.0002086100000000, 0.0008762500000000, -0.0002916000000000 ] - [ -0.0013785400000000, -0.0000406900000000, 0.0015438200000000 ] - [ 0.0005583100000000, -0.0003490800000000, 0.0005790600000000 ] - [ 0.0017572900000000, 0.0023391800000000, 0.0023033300000000 ] - [ -0.0002562300000000, 0.0017367800000000, 0.0004308700000000 ] - [ -0.0023091000000000, 0.0061687200000000, -0.0068102000000000 ] - [ 0.0005287600000000, -0.0004813200000000, -0.0004070100000000 ] - [ 0.0051331800000000, 0.0069218200000000, 0.0069893900000000 ] - [ -0.0009315200000000, -0.0002915900000000, 0.0002123400000000 ] - [ 0.0006385900000000, 0.0012172700000000, -0.0005310100000000 ] - [ -0.0011193900000000, 0.0006803500000000, -0.0009159300000000 ] - [ 0.0001391900000000, -0.0002235200000000, -0.0005067200000000 ] - [ -0.0003628800000000, -0.0002665800000000, 0.0000322100000000 ] - [ 0.0000521800000000, 0.0023724500000000, 0.0003710400000000 ] - [ 0.0003868100000000, 0.0002838100000000, 0.0000738600000000 ] - [ 0.0003431600000000, -0.0000411600000000, 0.0002349100000000 ] - [ -0.0002584800000000, 0.0000875000000000, 0.0000076700000000 ] - [ 0.0008059700000000, -0.0004713500000000, -0.0003309400000000 ] - [ -0.0002780300000000, 0.0001754100000000, 0.0000451800000000 ] - [ 0.0001792600000000, 0.0003273900000000, -0.0001485900000000 ] - [ 0.0003842800000000, 0.0004549800000000, -0.0001541100000000 ] - [ -0.0021732400000000, -0.0007892000000000, 0.0018527600000000 ] - [ 0.0001279800000000, -0.0002562100000000, -0.0001143000000000 ] - [ 0.0002913500000000, 0.0000283500000000, 0.0000328100000000 ] - [ 0.0002235600000000, -0.0001439100000000, 0.0000168100000000 ] - [ -0.0064317800000000, 0.0049735400000000, -0.0002271400000000 ] - [ 0.0001627400000000, 0.0000653100000000, -0.0000974100000000 ] - [ -0.0788209600000000, -0.1364929600000000, 0.1531502100000000 ] - [ -0.0001375100000000, -0.0002133100000000, 0.0001397200000000 ] - [ 0.0002659500000000, 0.0002765400000000, 0.0000570600000000 ] - [ 0.0001850800000000, -0.0000007700000000, 0.0000274500000000 ] - [ 0.0005487300000000, -0.0012935500000000, 0.0000383600000000 ] - [ -0.0006446400000000, -0.0012957800000000, 0.0000339400000000 ] - [ 0.0001635500000000, 0.0007485500000000, 0.0000127200000000 ] - [ 0.0001337000000000, 0.0005090000000000, 0.0000711400000000 ] - [ 0.0001766100000000, 0.0009086900000000, -0.0002949000000000 ] - [ 0.0002743000000000, 0.0001869400000000, -0.0000722500000000 ] - [ -0.0000108200000000, -0.0007240000000000, -0.0002157500000000 ] - [ 0.0003724200000000, -0.0007248500000000, -0.0006268100000000 ] - [ -0.0001486500000000, 0.0018157000000000, -0.0004565100000000 ] - [ 0.0002274400000000, 0.0006042000000000, -0.0000013800000000 ] - [ 0.0000493600000000, -0.0014048900000000, -0.0001317600000000 ] - [ -0.0001783700000000, -0.0005183300000000, -0.0000693400000000 ] - [ 0.0001759800000000, -0.0014714000000000, -0.0003670200000000 ] - [ 0.0002075000000000, -0.0012320100000000, -0.0002530500000000 ] - [ 0.0001402000000000, 0.0018211900000000, -0.0002451900000000 ] - [ -0.0001816800000000, 0.0011316200000000, -0.0002892700000000 ] - [ -0.0009349100000000, -0.0028813300000000, 0.0046971500000000 ] - [ 0.0001973400000000, 0.0001865700000000, 0.0001393800000000 ] - [ 0.0001929600000000, 0.0003678600000000, 0.0003362500000000 ] - [ -0.0001184100000000, -0.0003079000000000, 0.0000845600000000 ] - [ -0.0000315600000000, 0.0016987600000000, -0.0000541700000000 ] - [ -0.0001830700000000, 0.0010201100000000, 0.0002209900000000 ] - [ 0.0002193100000000, -0.0028432100000000, -0.0001753500000000 ] - [ 0.0001604900000000, -0.0010349900000000, 0.0002394500000000 ] - [ -0.0000826400000000, -0.0001264300000000, -0.0001915300000000 ] - [ -0.0001907500000000, -0.0002707500000000, -0.0001236000000000 ] - [ 0.0007055600000000, -0.0009085400000000, 0.0005371200000000 ] - [ -0.0001763400000000, -0.0009276800000000, 0.0004063400000000 ] - [ 0.0004809400000000, 0.0006191000000000, 0.0037242900000000 ] - [ -0.0004382100000000, 0.0008901400000000, 0.0012053900000000 ] - [ -0.0005686800000000, -0.0039462900000000, 0.0002022900000000 ] - [ 0.0005101100000000, -0.0011997700000000, 0.0008767900000000 ] - [ -0.0006896200000000, -0.0002260300000000, -0.0010199500000000 ] - [ 0.0000235100000000, -0.0001095600000000, -0.0010787900000000 ] - [ -0.0025841000000000, -0.0024837000000000, -0.0003844600000000 ] - [ 0.0006439100000000, 0.0002766900000000, -0.0009406800000000 ] - [ 0.0005681200000000, -0.0014331800000000, -0.0006084400000000 ] - [ 0.0002355200000000, -0.0011734300000000, -0.0008720000000000 ] - [ 0.0007405200000000, 0.0012924300000000, -0.0020446300000000 ] - [ -0.0023886900000000, 0.0014965500000000, -0.0022101500000000 ] - [ 0.0005159900000000, 0.0002055600000000, 0.0009914300000000 ] - [ 0.0002179800000000, 0.0005041600000000, 0.0010488100000000 ] - [ -0.0036684100000000, -0.0147128300000000, 0.0095393000000000 ] - [ -0.0003500800000000, -0.0004055200000000, 0.0010718900000000 ] - [ 0.0785774100000000, 0.1319555000000000, -0.1554193600000000 ] - [ 0.0003091900000000, 0.0008234400000000, -0.0002131500000000 ] - [ -0.0005586300000000, -0.0017702500000000, -0.0002056700000000 ] - [ -0.0003338600000000, -0.0007829400000000, -0.0000763300000000 ] - [ -0.0014020000000000, 0.0004134400000000, 0.0014192800000000 ] - [ 0.0007324600000000, 0.0003710300000000, 0.0001656000000000 ] - [ -0.0004417800000000, -0.0009358900000000, -0.0002456900000000 ] - [ 0.0001083200000000, -0.0003527100000000, -0.0001674000000000 ] - [ -0.0001877000000000, -0.0015094700000000, 0.0001904300000000 ] - [ -0.0005792600000000, -0.0010125600000000, -0.0001613400000000 ] - [ 0.0025007600000000, 0.0020174700000000, 0.0011209400000000 ] - [ -0.0029659900000000, 0.0009434800000000, 0.0009321100000000 ] - [ 0.0006010200000000, -0.0025268800000000, -0.0012706700000000 ] - [ -0.0003488100000000, -0.0001496500000000, -0.0001188200000000 ] - [ 0.0003769800000000, 0.0011643800000000, 0.0016380300000000 ] - [ 0.0000453500000000, 0.0000174600000000, 0.0000846200000000 ] - [ 0.0004701600000000, -0.0001421800000000, 0.0004444600000000 ] - [ -0.0003612500000000, -0.0003051900000000, 0.0003586100000000 ] - [ 0.0010536500000000, -0.0021886800000000, 0.0007515900000000 ] - [ -0.0005421300000000, -0.0001153000000000, 0.0005401700000000 ] - [ 0.0007483800000000, 0.0019921400000000, -0.0032898300000000 ] - [ 0.0001143300000000, 0.0007377500000000, -0.0007039100000000 ] - [ 0.0012812000000000, -0.0028991600000000, 0.0012143400000000 ] - [ -0.0005641200000000, -0.0006652900000000, -0.0001891900000000 ] - [ 0.0001241700000000, 0.0003061700000000, -0.0009335700000000 ] - [ 0.0002152900000000, 0.0001396800000000, -0.0003034200000000 ] - [ 0.0004696900000000, -0.0002381200000000, -0.0031780000000000 ] - [ -0.0000793000000000, -0.0004059200000000, -0.0007260100000000 ] - [ -0.0004273700000000, -0.0010028700000000, 0.0010029000000000 ] - [ 0.0001610600000000, -0.0007142500000000, 0.0006136100000000 ] - [ -0.0021307400000000, 0.0006932500000000, -0.0007507100000000 ] - [ 0.0027151400000000, 0.0004755100000000, -0.0010151800000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023298100000000, -0.0013774000000000, 0.0002226600000000 ] - [ -0.0082244000000000, -0.0081336200000000, 0.0030785100000000 ] - [ 0.0011077200000000, -0.0005565700000000, -0.0000708600000000 ] - [ -0.0002011400000000, 0.0006332700000000, 0.0000796600000000 ] - [ -0.0035124800000000, -0.0025143900000000, 0.0092036900000000 ] - [ 0.0000972100000000, 0.0010686000000000, 0.0000346900000000 ] - [ 0.0014834800000000, -0.0019110100000000, -0.0017759600000000 ] - [ -0.0004360100000000, -0.0015971700000000, -0.0008254300000000 ] - [ -0.0016583500000000, -0.0003696300000000, -0.0025583400000000 ] - [ 0.0003763900000000, 0.0002215600000000, -0.0006834600000000 ] - [ 0.0020412400000000, -0.0080144500000000, 0.0065375300000000 ] - [ -0.0006181200000000, -0.0014553600000000, 0.0001480600000000 ] - [ -0.0049346200000000, -0.0087474700000000, -0.0065710400000000 ] - [ 0.0010392200000000, -0.0016540000000000, 0.0000509000000000 ] - [ -0.0007385700000000, 0.0007343900000000, 0.0007686500000000 ] - [ 0.0009819100000000, 0.0012628700000000, 0.0011408000000000 ] - [ -0.0006867800000000, -0.0001859400000000, 0.0005974400000000 ] - [ -0.0001910700000000, -0.0001405700000000, 0.0000696100000000 ] - [ 0.0005048700000000, -0.0019778300000000, -0.0002633600000000 ] - [ 0.0001755100000000, 0.0001244000000000, 0.0000328500000000 ] - [ -0.0008948600000000, 0.0004435900000000, -0.0003397100000000 ] - [ -0.0002931400000000, 0.0003168100000000, -0.0001098300000000 ] - [ -0.0002389800000000, 0.0000579900000000, 0.0002216100000000 ] - [ 0.0008254700000000, -0.0005783600000000, -0.0001454700000000 ] - [ 0.0003717800000000, 0.0000812300000000, 0.0000465300000000 ] - [ 0.0001823500000000, -0.0000459800000000, 0.0000416000000000 ] - [ 0.0016176500000000, 0.0003963700000000, -0.0019469700000000 ] - [ -0.0006754800000000, -0.0001558000000000, 0.0000104100000000 ] - [ 0.0002573600000000, -0.0004323700000000, 0.0000652000000000 ] - [ 0.0003347400000000, -0.0002620500000000, 0.0000859400000000 ] - [ 0.0057331300000000, -0.0044799400000000, 0.0003248700000000 ] - [ -0.0007107100000000, 0.0003394200000000, 0.0002001300000000 ] - [ 0.0824253200000000, 0.1388493800000000, -0.1612130700000000 ] - [ -0.0002208600000000, 0.0006541300000000, -0.0000848600000000 ] - [ 0.0000935200000000, -0.0007175400000000, -0.0000128100000000 ] - [ 0.0001734000000000, -0.0004479300000000, 0.0000178700000000 ] - [ -0.0008982000000000, 0.0008305700000000, -0.0000860800000000 ] - [ 0.0002798600000000, 0.0008285600000000, -0.0000778600000000 ] - [ 0.0001921300000000, -0.0002909600000000, -0.0000574900000000 ] - [ 0.0002250500000000, -0.0000521500000000, -0.0001164100000000 ] - [ 0.0001825900000000, -0.0013445300000000, 0.0002422900000000 ] - [ 0.0000843700000000, -0.0006315500000000, 0.0000238500000000 ] - [ -0.0003502900000000, 0.0011585200000000, 0.0001574400000000 ] - [ -0.0007268900000000, 0.0011576700000000, 0.0005639800000000 ] - [ 0.0005020800000000, -0.0013498700000000, 0.0005082500000000 ] - [ 0.0001335300000000, -0.0001499600000000, 0.0000505900000000 ] - [ -0.0004019400000000, 0.0009346800000000, 0.0001698500000000 ] - [ -0.0001806600000000, 0.0000646000000000, 0.0001157300000000 ] - [ 0.0001288800000000, 0.0001554500000000, 0.0000350000000000 ] - [ 0.0000974000000000, -0.0000855900000000, -0.0000764500000000 ] - [ -0.0004462900000000, -0.0005109700000000, -0.0000804800000000 ] - [ -0.0001215600000000, 0.0001800800000000, -0.0000365200000000 ] - [ 0.0012393300000000, 0.0040773500000000, -0.0044264900000000 ] - [ 0.0001083500000000, 0.0011152400000000, 0.0001883400000000 ] - [ -0.0004887200000000, -0.0016531400000000, -0.0000094800000000 ] - [ -0.0001837100000000, -0.0009899000000000, 0.0002399000000000 ] - [ -0.0002884500000000, -0.0003760000000000, 0.0004082500000000 ] - [ -0.0001193800000000, 0.0002899200000000, 0.0001074000000000 ] - [ 0.0000830100000000, 0.0015151400000000, 0.0005071000000000 ] - [ 0.0001444000000000, -0.0002769100000000, 0.0000885300000000 ] - [ -0.0002203200000000, -0.0011749700000000, -0.0001379600000000 ] - [ -0.0001144700000000, -0.0010307900000000, -0.0002041700000000 ] - [ -0.0004091300000000, 0.0021843800000000, -0.0008540200000000 ] - [ 0.0004947300000000, 0.0022045000000000, -0.0007305200000000 ] - [ -0.0010573600000000, 0.0008444400000000, -0.0016721400000000 ] - [ -0.0001534800000000, 0.0005679600000000, 0.0007979100000000 ] - [ 0.0011712600000000, 0.0024841000000000, 0.0017786100000000 ] - [ 0.0000700700000000, -0.0002627500000000, 0.0011154200000000 ] - [ 0.0000986600000000, -0.0012176400000000, -0.0009715600000000 ] - [ -0.0006084500000000, -0.0013334500000000, -0.0009125700000000 ] - [ 0.0031140900000000, 0.0038832800000000, -0.0016023700000000 ] - [ -0.0000521600000000, 0.0011758400000000, -0.0010588300000000 ] - [ 0.0000315100000000, -0.0000361400000000, -0.0013801600000000 ] - [ 0.0003428400000000, -0.0002867800000000, -0.0011158200000000 ] - [ -0.0013245600000000, 0.0001637600000000, 0.0000348400000000 ] - [ 0.0017798500000000, -0.0000433100000000, 0.0001842300000000 ] - [ 0.0000735900000000, 0.0012420500000000, 0.0010178400000000 ] - [ 0.0003647500000000, 0.0009476800000000, 0.0009502700000000 ] - [ 0.0029776200000000, 0.0129461400000000, -0.0072587700000000 ] - [ -0.0002379600000000, -0.0010457200000000, 0.0009223700000000 ] - [ -0.0817806800000000, -0.1328984400000000, 0.1629981800000000 ] - [ 0.0002204200000000, -0.0000522700000000, 0.0000695600000000 ] - [ 0.0000253400000000, 0.0009882000000000, 0.0000822100000000 ] - [ -0.0001980300000000, 0.0000136500000000, -0.0000488700000000 ] - [ 0.0019004900000000, -0.0011655200000000, -0.0012609700000000 ] - [ -0.0001954800000000, -0.0011219100000000, -0.0000359500000000 ] - [ -0.0000892600000000, 0.0016921600000000, 0.0003682300000000 ] - [ -0.0006357200000000, 0.0011055800000000, 0.0002946600000000 ] - [ -0.0003461200000000, 0.0007306300000000, -0.0000506500000000 ] - [ 0.0000500800000000, 0.0002375500000000, 0.0002952000000000 ] - [ -0.0019217900000000, -0.0012531500000000, -0.0009823100000000 ] - [ 0.0034430800000000, -0.0001634700000000, -0.0007819000000000 ] - [ -0.0011133100000000, 0.0032493800000000, 0.0010950200000000 ] - [ -0.0001844200000000, 0.0009073300000000, -0.0000157300000000 ] - [ 0.0001587400000000, -0.0019064800000000, -0.0017320800000000 ] - [ 0.0004804900000000, -0.0007763400000000, -0.0002172600000000 ] - [ -0.0002696000000000, -0.0008202900000000, 0.0004654500000000 ] - [ 0.0005555400000000, -0.0006551200000000, 0.0005493600000000 ] - [ -0.0012450800000000, 0.0031469800000000, 0.0001288100000000 ] - [ 0.0003333200000000, 0.0010664100000000, 0.0003562500000000 ] - [ -0.0005407600000000, -0.0009539900000000, 0.0023702800000000 ] - [ 0.0000806400000000, 0.0002320800000000, -0.0002026300000000 ] - [ -0.0014523400000000, 0.0018814800000000, -0.0020751200000000 ] - [ 0.0003544700000000, -0.0003034400000000, -0.0007076200000000 ] - [ -0.0003548500000000, 0.0004847500000000, 0.0000813600000000 ] - [ -0.0004138100000000, 0.0008185100000000, -0.0005985600000000 ] - [ -0.0002662600000000, -0.0007309400000000, 0.0022862500000000 ] - [ 0.0002721000000000, -0.0005574100000000, -0.0001792600000000 ] - [ 0.0002242600000000, 0.0000312700000000, -0.0000846700000000 ] - [ -0.0003562400000000, -0.0002537600000000, 0.0002932500000000 ] - [ 0.0022952000000000, 0.0002829600000000, 0.0016304900000000 ] - [ -0.0024829200000000, 0.0005061400000000, 0.0018891300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0013017200000000, -0.0014497600000000, -0.0019522200000000 ] - [ -0.0037768000000000, -0.0022930800000000, -0.0037527100000000 ] - [ -0.0011943200000000, 0.0023958600000000, 0.0027949000000000 ] - [ 0.0001964700000000, 0.0011362600000000, 0.0007105300000000 ] - [ -0.0018142200000000, -0.0018619000000000, 0.0049027100000000 ] - [ 0.0001171700000000, 0.0008676600000000, -0.0002349900000000 ] - [ -0.0015207700000000, 0.0005526800000000, -0.0004077700000000 ] - [ 0.0003928700000000, -0.0008153000000000, -0.0002066000000000 ] - [ 0.0024648200000000, 0.0031993400000000, -0.0002200200000000 ] - [ -0.0005813000000000, 0.0013434000000000, 0.0000307800000000 ] - [ -0.0001927900000000, -0.0048692000000000, 0.0068696300000000 ] - [ -0.0005517900000000, -0.0012877300000000, 0.0000411300000000 ] - [ -0.0016835000000000, -0.0014978400000000, -0.0065984700000000 ] - [ -0.0000138300000000, -0.0009264000000000, -0.0002639000000000 ] - [ -0.0004871000000000, 0.0007677000000000, 0.0013321600000000 ] - [ 0.0006794800000000, 0.0006996300000000, 0.0015485600000000 ] - [ -0.0002498300000000, -0.0001665400000000, 0.0004537800000000 ] - [ -0.0004047800000000, -0.0002242500000000, 0.0003015200000000 ] - [ 0.0002678700000000, 0.0000219100000000, -0.0008150500000000 ] - [ 0.0001332400000000, 0.0001659900000000, -0.0000619200000000 ] - [ 0.0004026700000000, 0.0002814900000000, 0.0005827900000000 ] - [ -0.0003176000000000, 0.0002628800000000, -0.0000892600000000 ] - [ -0.0000271000000000, 0.0000555400000000, -0.0000099300000000 ] - [ 0.0006298000000000, -0.0003300800000000, -0.0002173000000000 ] - [ 0.0002996900000000, 0.0000759700000000, 0.0000888900000000 ] - [ -0.0002085200000000, 0.0001699300000000, 0.0003050300000000 ] - [ -0.0024065900000000, 0.0010022700000000, -0.0001934100000000 ] - [ -0.0002115000000000, -0.0003503400000000, 0.0002402900000000 ] - [ 0.0003992100000000, -0.0001329700000000, 0.0004399400000000 ] - [ 0.0003362200000000, -0.0002301000000000, 0.0001342200000000 ] - [ 0.0026335000000000, -0.0012597900000000, -0.0022813300000000 ] - [ -0.0002453000000000, 0.0001947300000000, -0.0000962500000000 ] - [ 0.1038445600000000, 0.1632325000000000, -0.2423133100000000 ] - [ -0.0002508500000000, 0.0003348700000000, -0.0001656000000000 ] - [ 0.0002451700000000, -0.0002569600000000, 0.0004789100000000 ] - [ 0.0001624700000000, -0.0002304100000000, 0.0001465100000000 ] - [ -0.0008286500000000, -0.0001723100000000, -0.0000181400000000 ] - [ 0.0003882300000000, -0.0001664800000000, -0.0000174500000000 ] - [ 0.0002260900000000, 0.0001927700000000, 0.0001127600000000 ] - [ 0.0001376300000000, 0.0001333800000000, 0.0000103600000000 ] - [ 0.0001547000000000, -0.0004915200000000, -0.0000263700000000 ] - [ 0.0001737900000000, -0.0002724000000000, -0.0000936100000000 ] - [ -0.0002277600000000, 0.0008168000000000, 0.0005189400000000 ] - [ -0.0003962300000000, 0.0004056300000000, 0.0005158400000000 ] - [ 0.0002682500000000, -0.0002505400000000, -0.0001621600000000 ] - [ 0.0001472500000000, 0.0002006500000000, -0.0001151800000000 ] - [ -0.0003155900000000, -0.0000789500000000, 0.0006722300000000 ] - [ -0.0001550000000000, -0.0001337000000000, 0.0001843300000000 ] - [ -0.0000720800000000, -0.0004724700000000, 0.0001793500000000 ] - [ 0.0002748400000000, -0.0005995600000000, 0.0000138500000000 ] - [ -0.0003604700000000, 0.0003510400000000, -0.0000750400000000 ] - [ -0.0001895500000000, 0.0005217200000000, -0.0001828200000000 ] - [ 0.0000014100000000, 0.0073192500000000, 0.0086932000000000 ] - [ 0.0001525600000000, 0.0007589000000000, 0.0001510700000000 ] - [ -0.0002523800000000, -0.0008907300000000, 0.0000549500000000 ] - [ -0.0001883600000000, -0.0007406400000000, 0.0002185500000000 ] - [ -0.0001781000000000, 0.0002259800000000, -0.0003630500000000 ] - [ -0.0001687100000000, 0.0005252700000000, 0.0001114000000000 ] - [ 0.0004462700000000, -0.0011776600000000, 0.0028738200000000 ] - [ 0.0001258600000000, -0.0006550000000000, 0.0001900900000000 ] - [ -0.0001499700000000, -0.0006467700000000, -0.0000313800000000 ] - [ -0.0001071700000000, -0.0006935700000000, -0.0001031200000000 ] - [ 0.0009596100000000, 0.0015384600000000, -0.0008529200000000 ] - [ -0.0007138700000000, 0.0012586300000000, -0.0004914200000000 ] - [ 0.0001821000000000, 0.0005347800000000, -0.0002893500000000 ] - [ -0.0001345300000000, 0.0006808300000000, 0.0005329200000000 ] - [ 0.0003514600000000, 0.0000143200000000, 0.0031479700000000 ] - [ 0.0004832500000000, -0.0008817000000000, 0.0013937300000000 ] - [ -0.0008187600000000, -0.0011648600000000, -0.0017437800000000 ] - [ -0.0000958500000000, -0.0009557400000000, -0.0015285800000000 ] - [ 0.0020346400000000, 0.0023128700000000, -0.0010725600000000 ] - [ 0.0001210900000000, 0.0007593400000000, -0.0007207900000000 ] - [ 0.0002455800000000, -0.0005057400000000, -0.0017410700000000 ] - [ 0.0006331200000000, -0.0006565100000000, -0.0014301300000000 ] - [ 0.0004461800000000, -0.0000028100000000, -0.0001291300000000 ] - [ -0.0004224400000000, 0.0004017800000000, 0.0003242600000000 ] - [ 0.0003970100000000, 0.0004794400000000, 0.0000082300000000 ] - [ 0.0002069200000000, 0.0006700200000000, 0.0007447100000000 ] - [ 0.0014692900000000, 0.0094886200000000, 0.0039746400000000 ] - [ -0.0003367900000000, -0.0007952300000000, 0.0012945800000000 ] - [ -0.1011976300000000, -0.1749359200000000, 0.2342630400000000 ] - [ 0.0002051800000000, 0.0002779200000000, 0.0004029500000000 ] - [ -0.0005642400000000, -0.0010548600000000, -0.0008867200000000 ] - [ -0.0001120300000000, -0.0003666500000000, -0.0002805600000000 ] - [ 0.0013836900000000, -0.0000963300000000, -0.0009546700000000 ] - [ -0.0002323400000000, -0.0003374200000000, -0.0000712300000000 ] - [ -0.0005456600000000, 0.0003812900000000, 0.0002479500000000 ] - [ -0.0002456500000000, 0.0004921400000000, 0.0001227400000000 ] - [ 0.0001322400000000, -0.0005279100000000, -0.0001546900000000 ] - [ -0.0003508500000000, -0.0004248400000000, 0.0000820800000000 ] - [ -0.0026039300000000, 0.0007655000000000, -0.0011795800000000 ] - [ 0.0022079300000000, 0.0001548500000000, -0.0008669700000000 ] - [ -0.0006267500000000, 0.0012690200000000, 0.0017775700000000 ] - [ -0.0003183200000000, 0.0004432600000000, 0.0001286500000000 ] - [ -0.0000603200000000, 0.0000430800000000, -0.0016844100000000 ] - [ 0.0003344400000000, -0.0004445800000000, -0.0003682400000000 ] - [ 0.0006448300000000, -0.0005934800000000, -0.0002187200000000 ] - [ -0.0004335800000000, -0.0006105800000000, -0.0000546100000000 ] - [ -0.0011078300000000, 0.0020633000000000, 0.0011143000000000 ] - [ 0.0002491000000000, 0.0007109800000000, 0.0007963400000000 ] - [ -0.0000853300000000, -0.0040506400000000, -0.0010934200000000 ] - [ 0.0001127800000000, 0.0003646600000000, -0.0003711900000000 ] - [ -0.0008297500000000, 0.0005365800000000, -0.0012641600000000 ] - [ 0.0002328200000000, -0.0004209100000000, -0.0005918700000000 ] - [ 0.0011794400000000, 0.0043020900000000, -0.0034793700000000 ] - [ -0.0003589200000000, 0.0007931800000000, -0.0004857900000000 ] - [ 0.0003578600000000, -0.0031844300000000, -0.0037934900000000 ] - [ 0.0001524600000000, -0.0005507700000000, -0.0005522300000000 ] - [ 0.0000419500000000, -0.0003010000000000, -0.0001563400000000 ] - [ -0.0002085100000000, -0.0003956000000000, 0.0001783800000000 ] - [ 0.0003706100000000, 0.0000511200000000, 0.0014825200000000 ] - [ -0.0000070600000000, -0.0001165900000000, 0.0016557500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0014407500000000, -0.0004999600000000, 0.0022038900000000 ] - [ 0.0038552700000000, 0.0005127300000000, 0.0040173800000000 ] - [ 0.0013291800000000, -0.0004681000000000, -0.0025807200000000 ] - [ -0.0000823500000000, 0.0008125400000000, -0.0004578500000000 ] - [ 0.0017243000000000, 0.0038494200000000, -0.0052191000000000 ] - [ -0.0002280700000000, 0.0010813300000000, -0.0000178100000000 ] - [ 0.0016035900000000, -0.0024939500000000, 0.0001541400000000 ] - [ -0.0002710900000000, -0.0011315900000000, -0.0000501700000000 ] - [ -0.0023924000000000, -0.0012694600000000, -0.0000067300000000 ] - [ 0.0007029900000000, 0.0006114700000000, -0.0002759700000000 ] - [ -0.0000293700000000, 0.0029045000000000, -0.0071921200000000 ] - [ 0.0004531800000000, -0.0006570300000000, -0.0003007600000000 ] - [ 0.0018456600000000, -0.0004239300000000, 0.0068975600000000 ] - [ 0.0001277600000000, -0.0010238400000000, 0.0005220300000000 ] - [ 0.0003818200000000, 0.0011861200000000, -0.0010817600000000 ] - [ -0.0008112400000000, 0.0012530800000000, -0.0012998200000000 ] - [ -0.0003054400000000, -0.0002408900000000, -0.0003639100000000 ] - [ -0.0001465400000000, -0.0001825000000000, -0.0001989300000000 ] - [ 0.0002887400000000, 0.0004026200000000, 0.0009295700000000 ] - [ 0.0004261200000000, 0.0002410200000000, 0.0001666900000000 ] - [ -0.0009449900000000, 0.0001233700000000, -0.0006812700000000 ] - [ -0.0002347000000000, 0.0001423500000000, -0.0000147400000000 ] - [ 0.0005860900000000, -0.0004653100000000, -0.0000936000000000 ] - [ -0.0000752400000000, -0.0000743600000000, 0.0001154000000000 ] - [ 0.0002516200000000, 0.0003300000000000, -0.0001921200000000 ] - [ 0.0007687700000000, 0.0002377800000000, -0.0004146400000000 ] - [ 0.0018711500000000, -0.0014119400000000, 0.0001329100000000 ] - [ -0.0003367300000000, -0.0000577800000000, -0.0003486700000000 ] - [ 0.0001513800000000, -0.0002698100000000, -0.0003371100000000 ] - [ 0.0002220000000000, -0.0001759900000000, -0.0000307700000000 ] - [ -0.0032180100000000, 0.0016350200000000, 0.0024234400000000 ] - [ -0.0003056400000000, 0.0002104400000000, 0.0001995600000000 ] - [ -0.0972409000000000, -0.1512844300000000, 0.2334356100000000 ] - [ -0.0001079200000000, 0.0001106000000000, 0.0002172700000000 ] - [ 0.0001135700000000, -0.0001864600000000, -0.0004344600000000 ] - [ 0.0001953800000000, -0.0002204200000000, -0.0001016200000000 ] - [ 0.0004762000000000, -0.0002836700000000, -0.0000265400000000 ] - [ -0.0007512300000000, -0.0002911900000000, -0.0000255400000000 ] - [ 0.0001305600000000, 0.0002641400000000, -0.0001585200000000 ] - [ 0.0002196800000000, 0.0003219200000000, -0.0000551000000000 ] - [ 0.0002021200000000, 0.0000462400000000, -0.0000175200000000 ] - [ 0.0001856500000000, -0.0001756300000000, 0.0000473000000000 ] - [ -0.0001308000000000, -0.0003737500000000, -0.0005705500000000 ] - [ 0.0000411700000000, 0.0000317000000000, -0.0005750100000000 ] - [ 0.0000857500000000, 0.0007151200000000, 0.0002049900000000 ] - [ 0.0002115000000000, 0.0002527500000000, 0.0001627200000000 ] - [ -0.0000397600000000, -0.0003809100000000, -0.0006319500000000 ] - [ -0.0002032400000000, -0.0003184700000000, -0.0001375900000000 ] - [ 0.0003789700000000, -0.0008349300000000, -0.0005080000000000 ] - [ 0.0000282100000000, -0.0007124900000000, -0.0003420400000000 ] - [ 0.0000594600000000, 0.0009678200000000, -0.0002532500000000 ] - [ -0.0001134200000000, 0.0007872400000000, -0.0001442100000000 ] - [ 0.0002827900000000, -0.0059423200000000, -0.0082644300000000 ] - [ 0.0001531200000000, 0.0005468800000000, 0.0001763200000000 ] - [ -0.0000506900000000, -0.0004078100000000, 0.0002750100000000 ] - [ -0.0001144700000000, -0.0005608600000000, 0.0001076000000000 ] - [ -0.0001351300000000, 0.0010925200000000, 0.0007003500000000 ] - [ -0.0001352800000000, 0.0007828300000000, 0.0002156800000000 ] - [ -0.0001486000000000, -0.0001209900000000, -0.0025918900000000 ] - [ 0.0001788700000000, -0.0006553000000000, 0.0001385500000000 ] - [ -0.0001535600000000, -0.0006592500000000, -0.0002970300000000 ] - [ -0.0001975600000000, -0.0006107900000000, -0.0002237000000000 ] - [ -0.0006600600000000, -0.0002431700000000, 0.0005208400000000 ] - [ 0.0010277100000000, 0.0000328700000000, 0.0001610100000000 ] - [ -0.0007580000000000, 0.0009390700000000, 0.0023442800000000 ] - [ -0.0004575300000000, 0.0007844700000000, 0.0014671300000000 ] - [ 0.0002347400000000, -0.0014952100000000, -0.0011698900000000 ] - [ 0.0001026200000000, -0.0005856700000000, 0.0005979500000000 ] - [ 0.0002190400000000, -0.0002947000000000, -0.0002504900000000 ] - [ -0.0004865300000000, -0.0004996500000000, -0.0004630200000000 ] - [ -0.0014698800000000, -0.0008722000000000, -0.0009175800000000 ] - [ 0.0004672900000000, 0.0007022000000000, -0.0012768900000000 ] - [ 0.0003495900000000, -0.0009615200000000, -0.0002432700000000 ] - [ -0.0000485100000000, -0.0008081100000000, -0.0005583800000000 ] - [ -0.0010273500000000, 0.0014668000000000, -0.0018917300000000 ] - [ -0.0001954400000000, 0.0010585400000000, -0.0023469300000000 ] - [ 0.0001969200000000, 0.0009751800000000, 0.0019883900000000 ] - [ 0.0003771700000000, 0.0007894500000000, 0.0012521700000000 ] - [ -0.0020947500000000, -0.0111442100000000, -0.0020610600000000 ] - [ -0.0002522000000000, -0.0006665700000000, 0.0006992100000000 ] - [ 0.0947956800000000, 0.1642785100000000, -0.2254990700000000 ] - [ 0.0003248300000000, 0.0004970400000000, -0.0005429200000000 ] - [ 0.0000368200000000, 0.0002923500000000, 0.0007610700000000 ] - [ -0.0004211000000000, -0.0004058200000000, 0.0001513300000000 ] - [ -0.0008679900000000, -0.0006730100000000, 0.0010962000000000 ] - [ 0.0007677000000000, -0.0004284100000000, 0.0001987900000000 ] - [ 0.0000099600000000, 0.0003754200000000, -0.0001119900000000 ] - [ -0.0002838100000000, 0.0002727100000000, 0.0000111400000000 ] - [ -0.0006713900000000, -0.0002441000000000, 0.0002876700000000 ] - [ -0.0001807600000000, -0.0003495200000000, 0.0000488500000000 ] - [ 0.0031311200000000, 0.0000293100000000, 0.0013176500000000 ] - [ -0.0017138600000000, 0.0006221500000000, 0.0010113700000000 ] - [ 0.0001086900000000, -0.0005361900000000, -0.0019277500000000 ] - [ -0.0002150400000000, 0.0003237000000000, -0.0002626000000000 ] - [ 0.0005986600000000, -0.0008185100000000, 0.0015641200000000 ] - [ 0.0001946100000000, -0.0003242100000000, 0.0002302100000000 ] - [ -0.0004515300000000, -0.0003671800000000, 0.0011204600000000 ] - [ 0.0006416400000000, -0.0003456800000000, 0.0009579000000000 ] - [ 0.0009230500000000, -0.0011279200000000, -0.0002190000000000 ] - [ -0.0004568600000000, 0.0002435800000000, 0.0001005600000000 ] - [ 0.0002947000000000, 0.0049884500000000, 0.0001727400000000 ] - [ 0.0000854600000000, 0.0005984600000000, -0.0005268800000000 ] - [ 0.0006357100000000, -0.0015159300000000, 0.0003754300000000 ] - [ -0.0004397700000000, -0.0005436800000000, -0.0003051500000000 ] - [ -0.0014001500000000, -0.0034208200000000, 0.0025921500000000 ] - [ 0.0001589600000000, 0.0001683100000000, -0.0004084500000000 ] - [ -0.0001656300000000, 0.0022785400000000, 0.0029440900000000 ] - [ 0.0000452600000000, -0.0004095300000000, -0.0003504700000000 ] - [ -0.0002450000000000, -0.0006635300000000, 0.0010598800000000 ] - [ 0.0000083600000000, -0.0005684000000000, 0.0007196100000000 ] - [ -0.0001803200000000, 0.0009174400000000, -0.0005837900000000 ] - [ 0.0002196400000000, 0.0010914600000000, -0.0007613300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002751200000000, -0.0009928900000000, 0.0001179400000000 ] - [ 0.0004733200000000, -0.0009880000000000, 0.0000508000000000 ] - [ -0.0022764700000000, 0.0128250000000000, 0.0025994800000000 ] - [ 0.0008074900000000, -0.0004890100000000, -0.0000146800000000 ] - [ 0.0013928800000000, -0.0016379600000000, -0.0012321700000000 ] - [ 0.0009707100000000, 0.0025123900000000, 0.0013932100000000 ] - [ 0.0004536900000000, -0.0010202000000000, -0.0000348600000000 ] - [ -0.0002210000000000, -0.0009614500000000, -0.0004377800000000 ] - [ 0.0017040800000000, 0.0017936900000000, -0.0001702500000000 ] - [ 0.0008323900000000, -0.0054789100000000, 0.0000791400000000 ] - [ -0.0011798300000000, 0.0001772900000000, 0.0004639300000000 ] - [ 0.0004586700000000, -0.0014588000000000, -0.0008536800000000 ] - [ -0.0002881100000000, -0.0013173900000000, -0.0003293900000000 ] - [ 0.0004283200000000, -0.0007966300000000, 0.0001138000000000 ] - [ -0.0041013700000000, 0.0036486500000000, 0.0018658000000000 ] - [ 0.0015107500000000, 0.0004107100000000, 0.0002328200000000 ] - [ 0.0003107300000000, -0.0003229300000000, -0.0003249600000000 ] - [ 0.0005869100000000, -0.0035550600000000, -0.0015576800000000 ] - [ 0.0001054300000000, 0.0003027100000000, -0.0000731700000000 ] - [ 0.0003464900000000, 0.0001050200000000, 0.0001118700000000 ] - [ -0.0006067200000000, -0.0004441900000000, 0.0005956100000000 ] - [ -0.0000327300000000, 0.0002664300000000, -0.0001682800000000 ] - [ 0.0000745000000000, -0.0005528300000000, -0.0001329800000000 ] - [ 0.0004577000000000, -0.0002057000000000, -0.0000937600000000 ] - [ 0.0006592000000000, -0.0000245800000000, -0.0003721400000000 ] - [ 0.0004293500000000, 0.0002637500000000, -0.0000849400000000 ] - [ -0.0009836300000000, 0.0003557000000000, -0.0011848500000000 ] - [ 0.0003209700000000, -0.0001685200000000, 0.0003136100000000 ] - [ 0.0002838000000000, -0.0003386000000000, 0.0001731300000000 ] - [ 0.0003431300000000, 0.0000334500000000, -0.0000084200000000 ] - [ -0.0000393500000000, 0.0001983300000000, -0.0000207800000000 ] - [ -0.0005819800000000, 0.0002900000000000, 0.0000520000000000 ] - [ -0.0001935500000000, 0.0002507800000000, -0.0002028100000000 ] - [ -0.0001390300000000, 0.0002795000000000, 0.0001495000000000 ] - [ 0.0002175600000000, -0.0002554000000000, 0.0000615900000000 ] - [ 0.0002494900000000, 0.0000698300000000, 0.0002319900000000 ] - [ -0.0027950900000000, 0.0008375800000000, 0.0000859000000000 ] - [ -0.0000361500000000, -0.0002699100000000, -0.0000223500000000 ] - [ 0.0002105400000000, -0.0001146800000000, -0.0001225400000000 ] - [ 0.0002204700000000, 0.0001934200000000, -0.0000592100000000 ] - [ -0.0002799200000000, -0.0000983300000000, -0.0000420500000000 ] - [ 0.0001936500000000, -0.0002582100000000, -0.0000390100000000 ] - [ -0.0007595100000000, 0.0002934700000000, -0.0003129900000000 ] - [ -0.0000003600000000, 0.0002335400000000, 0.0000017100000000 ] - [ 0.0001967000000000, 0.0002642300000000, -0.0000232500000000 ] - [ 0.0001657300000000, 0.0001572600000000, 0.0000212600000000 ] - [ 0.0011178800000000, -0.0007791500000000, 0.0008257700000000 ] - [ 0.0013411900000000, 0.0001146000000000, -0.0008544600000000 ] - [ -0.0416383300000000, 0.0487930100000000, 0.0048952500000000 ] - [ 0.0004966300000000, -0.0007137600000000, -0.0002016000000000 ] - [ -0.0001665900000000, 0.0006014500000000, -0.0002561000000000 ] - [ -0.0001145500000000, 0.0006306200000000, -0.0001667000000000 ] - [ 0.0001784600000000, 0.0005915700000000, 0.0002841200000000 ] - [ 0.0001766800000000, 0.0007139900000000, 0.0000192900000000 ] - [ -0.0001606700000000, -0.0006548400000000, 0.0001776700000000 ] - [ 0.0001135700000000, -0.0005293500000000, 0.0000340800000000 ] - [ -0.0002321600000000, 0.0006326400000000, 0.0001048300000000 ] - [ -0.0001092300000000, 0.0006152000000000, 0.0001578800000000 ] - [ 0.0018755100000000, -0.0009349300000000, -0.0005423400000000 ] - [ 0.0018950800000000, -0.0007162200000000, 0.0011759800000000 ] - [ -0.0002285400000000, -0.0010579900000000, -0.0002857400000000 ] - [ -0.0002537600000000, -0.0005857800000000, -0.0001037600000000 ] - [ 0.0000821200000000, 0.0007636000000000, -0.0002344100000000 ] - [ 0.0002277300000000, 0.0006901800000000, -0.0001801600000000 ] - [ -0.0011980800000000, -0.0004192300000000, -0.0000547300000000 ] - [ -0.0005620100000000, 0.0022983000000000, 0.0016124600000000 ] - [ 0.0001146500000000, -0.0009718700000000, 0.0012727600000000 ] - [ 0.0003679800000000, -0.0005603900000000, 0.0009173300000000 ] - [ 0.0013793600000000, -0.0009163300000000, -0.0010481400000000 ] - [ -0.0007927500000000, -0.0007837700000000, -0.0010528100000000 ] - [ 0.0003874300000000, 0.0016498600000000, -0.0007648600000000 ] - [ 0.0001081000000000, 0.0006466700000000, -0.0010068500000000 ] - [ 0.0017508900000000, 0.0008135600000000, 0.0011943100000000 ] - [ -0.0000500000000000, -0.0004280300000000, -0.0009880200000000 ] - [ 0.0009060400000000, 0.0002274500000000, -0.0017490200000000 ] - [ -0.0011036400000000, 0.0008161200000000, -0.0010287500000000 ] - [ 0.0000858100000000, 0.0009027700000000, 0.0007842500000000 ] - [ 0.0004675900000000, 0.0003379400000000, 0.0011028000000000 ] - [ -0.0004394200000000, -0.0004976400000000, 0.0014480800000000 ] - [ -0.0003514000000000, -0.0010080300000000, 0.0006500100000000 ] - [ 0.0002302700000000, 0.0003233100000000, -0.0000869000000000 ] - [ 0.0002957500000000, 0.0003819000000000, 0.0000079300000000 ] - [ -0.0002276000000000, -0.0008555900000000, -0.0002609500000000 ] - [ 0.0015227400000000, -0.0019275800000000, 0.0003749600000000 ] - [ 0.0062477200000000, 0.0045748300000000, 0.0021858800000000 ] - [ -0.0007268200000000, -0.0003275100000000, 0.0000393000000000 ] - [ -0.0001765000000000, 0.0006220100000000, 0.0003435100000000 ] - [ -0.0004387700000000, 0.0004186100000000, 0.0000711900000000 ] - [ 0.0008679800000000, 0.0020375500000000, -0.0021809700000000 ] - [ -0.0004961200000000, -0.0002680700000000, 0.0000900700000000 ] - [ 0.0007399600000000, 0.0002189300000000, 0.0000720000000000 ] - [ -0.0001162500000000, 0.0003614900000000, 0.0001921000000000 ] - [ -0.0003012400000000, 0.0004492300000000, 0.0000249500000000 ] - [ -0.0002451800000000, 0.0003930900000000, -0.0000285600000000 ] - [ -0.0011503000000000, 0.0006204300000000, -0.0002716200000000 ] - [ -0.0015300700000000, -0.0037077700000000, -0.0010170700000000 ] - [ 0.0346171600000000, -0.0582011700000000, -0.0065768400000000 ] - [ -0.0009861800000000, -0.0005322100000000, 0.0004860800000000 ] - [ 0.0001034800000000, 0.0004830300000000, 0.0006280500000000 ] - [ -0.0003041200000000, 0.0005123800000000, 0.0004713500000000 ] - [ 0.0002059700000000, 0.0006520000000000, -0.0005174900000000 ] - [ 0.0000129700000000, 0.0003093600000000, -0.0002387000000000 ] - [ -0.0004281500000000, -0.0001575600000000, -0.0003115800000000 ] - [ 0.0005987400000000, -0.0006035700000000, -0.0007276100000000 ] - [ -0.0001703800000000, 0.0001955500000000, -0.0005272900000000 ] - [ -0.0000824800000000, 0.0006262600000000, -0.0003519600000000 ] - [ -0.0016696700000000, -0.0020278900000000, 0.0004255500000000 ] - [ -0.0013736900000000, 0.0007231500000000, -0.0009886600000000 ] - [ 0.0000021400000000, 0.0003524100000000, 0.0000431200000000 ] - [ -0.0004974000000000, -0.0009365600000000, 0.0004323300000000 ] - [ 0.0003835900000000, 0.0005073300000000, 0.0007719300000000 ] - [ -0.0001938800000000, 0.0004878600000000, 0.0004913400000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001447800000000, -0.0009469200000000, 0.0001291000000000 ] - [ -0.0005832900000000, -0.0009649500000000, 0.0002079600000000 ] - [ 0.0024327200000000, -0.0109535100000000, -0.0023452200000000 ] - [ -0.0006885900000000, 0.0024131200000000, 0.0002667900000000 ] - [ -0.0014655000000000, 0.0035942300000000, 0.0009892300000000 ] - [ -0.0010738300000000, -0.0005405800000000, -0.0016236600000000 ] - [ -0.0003330300000000, -0.0009284900000000, -0.0002223900000000 ] - [ 0.0003171700000000, -0.0009983600000000, 0.0001898000000000 ] - [ -0.0015933500000000, 0.0001450500000000, -0.0000828600000000 ] - [ -0.0008213400000000, 0.0073822900000000, -0.0003220500000000 ] - [ 0.0010894800000000, -0.0021334000000000, -0.0007301200000000 ] - [ -0.0005767500000000, -0.0005008000000000, 0.0005834900000000 ] - [ 0.0004100600000000, -0.0006326500000000, 0.0005805600000000 ] - [ -0.0003173100000000, -0.0011518200000000, 0.0001441900000000 ] - [ 0.0039138800000000, -0.0017297900000000, -0.0016214800000000 ] - [ -0.0016235700000000, 0.0015494600000000, 0.0000197400000000 ] - [ -0.0008680800000000, -0.0000833300000000, 0.0004296900000000 ] - [ -0.0011367200000000, 0.0031203500000000, 0.0016048800000000 ] - [ 0.0004550100000000, 0.0001024800000000, 0.0001777800000000 ] - [ 0.0002076300000000, 0.0002993500000000, -0.0000073000000000 ] - [ 0.0000660300000000, 0.0008454300000000, -0.0006916100000000 ] - [ -0.0005194100000000, 0.0001407900000000, 0.0000631000000000 ] - [ 0.0004721800000000, 0.0001449600000000, 0.0000305500000000 ] - [ 0.0001024200000000, -0.0002004500000000, -0.0000095700000000 ] - [ -0.0001095700000000, 0.0004380100000000, 0.0002822600000000 ] - [ 0.0001236200000000, 0.0001420300000000, -0.0000188300000000 ] - [ 0.0004546800000000, -0.0007557700000000, 0.0010750600000000 ] - [ -0.0008684400000000, -0.0002373700000000, -0.0004120300000000 ] - [ 0.0002710400000000, -0.0000668100000000, -0.0000696000000000 ] - [ 0.0002120300000000, -0.0004361800000000, 0.0001096200000000 ] - [ -0.0005126500000000, 0.0002084500000000, 0.0001248900000000 ] - [ 0.0000226000000000, 0.0001157500000000, 0.0000531400000000 ] - [ -0.0001612300000000, 0.0002027800000000, 0.0002492800000000 ] - [ -0.0002221600000000, 0.0001693200000000, -0.0000975000000000 ] - [ 0.0001421100000000, -0.0001943500000000, -0.0000132200000000 ] - [ 0.0001012500000000, -0.0005158000000000, -0.0001870300000000 ] - [ 0.0024229700000000, -0.0013343800000000, -0.0001989800000000 ] - [ -0.0003220800000000, -0.0001805200000000, -0.0000237200000000 ] - [ 0.0001460500000000, 0.0005669300000000, 0.0000788900000000 ] - [ 0.0001354000000000, 0.0002584500000000, 0.0000142100000000 ] - [ 0.0006287400000000, -0.0003551400000000, 0.0000010100000000 ] - [ 0.0001635600000000, -0.0001938900000000, -0.0000064300000000 ] - [ 0.0003978000000000, 0.0001563500000000, 0.0002817200000000 ] - [ -0.0003577000000000, 0.0002168200000000, -0.0000519200000000 ] - [ 0.0001608500000000, 0.0001871900000000, 0.0000684700000000 ] - [ 0.0001908800000000, 0.0002949000000000, 0.0000249800000000 ] - [ -0.0014840600000000, 0.0003369000000000, -0.0007916500000000 ] - [ -0.0016809300000000, -0.0005580700000000, 0.0008852400000000 ] - [ 0.0436251400000000, -0.0524744600000000, -0.0057344500000000 ] - [ -0.0001902600000000, -0.0005961800000000, -0.0001266000000000 ] - [ -0.0001383500000000, 0.0007058600000000, -0.0000712100000000 ] - [ -0.0001895000000000, 0.0006751400000000, -0.0001604500000000 ] - [ 0.0001277900000000, 0.0007205300000000, 0.0000429400000000 ] - [ 0.0001258100000000, 0.0005964700000000, 0.0003070900000000 ] - [ -0.0001418900000000, -0.0006505700000000, 0.0001498300000000 ] - [ -0.0004182200000000, -0.0007733700000000, 0.0002918100000000 ] - [ -0.0000706800000000, 0.0006744500000000, 0.0002224400000000 ] - [ -0.0001951700000000, 0.0006925800000000, 0.0001697100000000 ] - [ -0.0015875700000000, -0.0003673800000000, 0.0008817300000000 ] - [ -0.0015686300000000, -0.0005914900000000, -0.0008296700000000 ] - [ -0.0000759000000000, -0.0002480300000000, -0.0000404800000000 ] - [ -0.0000525200000000, -0.0007220300000000, -0.0002229200000000 ] - [ 0.0002215800000000, 0.0005400800000000, -0.0000927500000000 ] - [ 0.0000771700000000, 0.0006187700000000, -0.0001475500000000 ] - [ 0.0006079200000000, 0.0018909200000000, 0.0020648500000000 ] - [ -0.0000325700000000, -0.0008160600000000, 0.0004069600000000 ] - [ 0.0004721500000000, -0.0004878700000000, 0.0007191700000000 ] - [ 0.0002285500000000, -0.0009079500000000, 0.0010768400000000 ] - [ -0.0019514300000000, -0.0005147200000000, -0.0009738500000000 ] - [ 0.0002021000000000, -0.0006833400000000, -0.0009383400000000 ] - [ 0.0001999700000000, -0.0001782600000000, -0.0012213700000000 ] - [ 0.0004797300000000, 0.0008183500000000, -0.0009903600000000 ] - [ -0.0011799400000000, -0.0022807000000000, -0.0031995200000000 ] - [ 0.0006406800000000, -0.0010312700000000, -0.0010050400000000 ] - [ -0.0014858500000000, 0.0012255600000000, -0.0002020000000000 ] - [ 0.0005096300000000, 0.0006508500000000, -0.0009714600000000 ] - [ 0.0004984500000000, 0.0005601600000000, 0.0012122100000000 ] - [ 0.0001294000000000, 0.0011246400000000, 0.0008976600000000 ] - [ -0.0001610100000000, -0.0009699300000000, 0.0005483000000000 ] - [ -0.0002335300000000, -0.0004606900000000, 0.0013376100000000 ] - [ 0.0002940100000000, 0.0004477900000000, -0.0000447900000000 ] - [ 0.0002456600000000, 0.0003934100000000, -0.0001414100000000 ] - [ -0.0003083400000000, 0.0000891900000000, 0.0001277200000000 ] - [ -0.0020180600000000, 0.0011481200000000, -0.0004992000000000 ] - [ -0.0058241800000000, -0.0052757500000000, -0.0020236400000000 ] - [ 0.0012511500000000, -0.0004467200000000, 0.0000863400000000 ] - [ -0.0003556700000000, 0.0001529800000000, -0.0002130200000000 ] - [ -0.0000921200000000, 0.0003531900000000, 0.0000613200000000 ] - [ -0.0014229700000000, -0.0028309600000000, 0.0023308400000000 ] - [ -0.0000347300000000, -0.0005000900000000, 0.0000430800000000 ] - [ -0.0002124700000000, 0.0005522200000000, 0.0000528000000000 ] - [ 0.0006449100000000, 0.0004114400000000, -0.0000562100000000 ] - [ -0.0002343500000000, 0.0003244600000000, -0.0001584800000000 ] - [ -0.0002826700000000, 0.0003771000000000, -0.0001045000000000 ] - [ 0.0016812500000000, -0.0014052800000000, 0.0001360800000000 ] - [ 0.0020428200000000, 0.0028796000000000, 0.0008711100000000 ] - [ -0.0358783900000000, 0.0597747000000000, 0.0080021000000000 ] - [ 0.0011832800000000, -0.0004200600000000, 0.0004142500000000 ] - [ -0.0003105900000000, 0.0004734300000000, 0.0002704100000000 ] - [ 0.0001068400000000, 0.0004463600000000, 0.0004282200000000 ] - [ -0.0000126300000000, 0.0003052800000000, -0.0003812600000000 ] - [ 0.0001933400000000, 0.0006466100000000, -0.0006583000000000 ] - [ 0.0002208400000000, -0.0008082600000000, -0.0005863900000000 ] - [ -0.0007898600000000, -0.0003657500000000, -0.0001753000000000 ] - [ -0.0000344100000000, 0.0007657300000000, -0.0003688800000000 ] - [ -0.0001110900000000, 0.0003338200000000, -0.0005453500000000 ] - [ 0.0018609000000000, 0.0010732300000000, -0.0013305400000000 ] - [ 0.0015600700000000, -0.0016656200000000, 0.0000717900000000 ] - [ -0.0002075700000000, -0.0013036700000000, 0.0008519500000000 ] - [ 0.0002935400000000, -0.0000297500000000, 0.0004661900000000 ] - [ -0.0001799100000000, 0.0004545400000000, 0.0001258700000000 ] - [ 0.0003930200000000, 0.0004705600000000, 0.0004075500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003688600000000, -0.0004871600000000, -0.0000693300000000 ] - [ -0.0001259900000000, -0.0009927400000000, 0.0000875500000000 ] - [ 0.0102522200000000, 0.0134335500000000, 0.0014949400000000 ] - [ -0.0017641300000000, 0.0020619900000000, -0.0000218600000000 ] - [ -0.0103019900000000, 0.0071378600000000, 0.0003997700000000 ] - [ 0.0016481700000000, 0.0014590800000000, 0.0004609300000000 ] - [ -0.0003989300000000, -0.0007393400000000, -0.0001029400000000 ] - [ 0.0014583900000000, 0.0006655900000000, -0.0011070600000000 ] - [ 0.0009399300000000, 0.0018857400000000, -0.0003819300000000 ] - [ -0.0053737300000000, 0.0111869600000000, -0.0080858400000000 ] - [ 0.0007792400000000, -0.0008620200000000, 0.0017371800000000 ] - [ -0.0007488900000000, -0.0005710800000000, 0.0011214800000000 ] - [ -0.0006954800000000, -0.0003359000000000, 0.0018373500000000 ] - [ 0.0002971800000000, -0.0005239500000000, 0.0004049400000000 ] - [ 0.0074295700000000, 0.0129818700000000, -0.0059750700000000 ] - [ -0.0009215900000000, 0.0013334200000000, -0.0001736300000000 ] - [ -0.0000867300000000, -0.0003152600000000, -0.0005034500000000 ] - [ -0.0056612400000000, -0.0012191900000000, 0.0030405700000000 ] - [ 0.0003583800000000, 0.0004198300000000, -0.0000372000000000 ] - [ 0.0001674400000000, 0.0003372200000000, 0.0000069800000000 ] - [ -0.0012406200000000, 0.0001238700000000, -0.0008843500000000 ] - [ -0.0001694600000000, 0.0000827700000000, -0.0000515100000000 ] - [ 0.0008177900000000, 0.0010745900000000, 0.0003931800000000 ] - [ 0.0001054800000000, -0.0001104200000000, -0.0000028600000000 ] - [ 0.0001132300000000, 0.0011830500000000, 0.0009383700000000 ] - [ 0.0002462000000000, 0.0002769400000000, -0.0000162800000000 ] - [ 0.0002256900000000, -0.0009830200000000, -0.0014306900000000 ] - [ -0.0008407500000000, -0.0003233600000000, -0.0003433800000000 ] - [ -0.0003664900000000, 0.0000751000000000, -0.0003160100000000 ] - [ 0.0004094100000000, -0.0000159400000000, 0.0000351100000000 ] - [ -0.0007551300000000, 0.0001054100000000, -0.0000442400000000 ] - [ 0.0003382600000000, 0.0000929900000000, 0.0005902500000000 ] - [ -0.0002578600000000, -0.0005962800000000, 0.0002080600000000 ] - [ -0.0002333100000000, -0.0003548000000000, 0.0000819500000000 ] - [ 0.0002076900000000, 0.0002571200000000, 0.0001589100000000 ] - [ 0.0001022900000000, 0.0009551500000000, 0.0003357800000000 ] - [ 0.0013798600000000, -0.0037660700000000, 0.0066517000000000 ] - [ -0.0002742500000000, -0.0006932300000000, 0.0000818400000000 ] - [ 0.0000111500000000, 0.0012495300000000, 0.0002226600000000 ] - [ 0.0001585900000000, 0.0005711100000000, 0.0000691100000000 ] - [ 0.0002886900000000, 0.0008229300000000, -0.0004624200000000 ] - [ 0.0001655900000000, 0.0001439100000000, -0.0001544700000000 ] - [ -0.0003124000000000, -0.0019742200000000, 0.0005201800000000 ] - [ -0.0002334300000000, -0.0001580800000000, -0.0000243400000000 ] - [ 0.0000529000000000, 0.0006095000000000, -0.0000179000000000 ] - [ 0.0002197900000000, 0.0007549100000000, 0.0000304100000000 ] - [ -0.0007392600000000, -0.0017892300000000, -0.0008764800000000 ] - [ -0.0000865200000000, -0.0018084500000000, -0.0005916200000000 ] - [ 0.0479277300000000, -0.3594496800000000, -0.0638659700000000 ] - [ 0.0000924900000000, -0.0012623900000000, -0.0002754000000000 ] - [ -0.0002046800000000, 0.0012983800000000, -0.0000366300000000 ] - [ -0.0001747200000000, 0.0009361300000000, -0.0001701900000000 ] - [ 0.0000940300000000, 0.0000744800000000, 0.0002425600000000 ] - [ 0.0002171200000000, 0.0000741600000000, 0.0001809900000000 ] - [ -0.0001499000000000, 0.0000022600000000, 0.0000044500000000 ] - [ -0.0002756400000000, 0.0006102800000000, -0.0003030600000000 ] - [ -0.0001730200000000, 0.0010829100000000, 0.0002517100000000 ] - [ -0.0001918200000000, 0.0012355700000000, 0.0001974500000000 ] - [ 0.0000884800000000, -0.0026919200000000, 0.0001460900000000 ] - [ -0.0001394600000000, -0.0026934400000000, 0.0002126400000000 ] - [ 0.0002579400000000, 0.0010031600000000, 0.0003388100000000 ] - [ -0.0002219200000000, -0.0002008400000000, -0.0001079000000000 ] - [ 0.0000392700000000, -0.0004786800000000, 0.0000359200000000 ] - [ 0.0001164200000000, 0.0002515800000000, -0.0000792300000000 ] - [ -0.0028493100000000, 0.0015414600000000, -0.0000339400000000 ] - [ 0.0034088900000000, 0.0014233900000000, -0.0003825600000000 ] - [ 0.0002286000000000, -0.0012492700000000, 0.0012530500000000 ] - [ 0.0004596500000000, -0.0014019100000000, 0.0013986900000000 ] - [ -0.0011817100000000, -0.0009408900000000, 0.0024821700000000 ] - [ -0.0001014500000000, -0.0004250700000000, -0.0008217900000000 ] - [ 0.0008787900000000, -0.0026690900000000, -0.0026714500000000 ] - [ 0.0001452400000000, 0.0003662700000000, -0.0010849900000000 ] - [ -0.0006841300000000, -0.0032241000000000, -0.0030548900000000 ] - [ 0.0006952700000000, -0.0013228400000000, -0.0012080600000000 ] - [ -0.0005777500000000, 0.0033077100000000, 0.0031110600000000 ] - [ -0.0001447700000000, 0.0010069900000000, -0.0006906300000000 ] - [ 0.0007545600000000, 0.0002479900000000, 0.0012404500000000 ] - [ -0.0003828800000000, -0.0005147300000000, 0.0012407600000000 ] - [ 0.0016407200000000, -0.0003005000000000, -0.0003548500000000 ] - [ -0.0008813100000000, -0.0004690100000000, 0.0004486500000000 ] - [ 0.0002661000000000, 0.0010875800000000, -0.0003832800000000 ] - [ 0.0005542000000000, 0.0010564900000000, -0.0002163500000000 ] - [ -0.0008246800000000, -0.0014678800000000, -0.0000257500000000 ] - [ 0.0012728600000000, -0.0033230500000000, 0.0001894300000000 ] - [ 0.0063960400000000, -0.0128260700000000, -0.0084940000000000 ] - [ 0.0001788400000000, 0.0001715700000000, -0.0001310300000000 ] - [ 0.0000151300000000, -0.0009672600000000, -0.0001213500000000 ] - [ -0.0001758200000000, -0.0000375600000000, -0.0000133300000000 ] - [ -0.0010842400000000, -0.0041863400000000, 0.0012223400000000 ] - [ -0.0000681800000000, -0.0009860700000000, 0.0002418500000000 ] - [ 0.0003380200000000, 0.0017628500000000, -0.0006214400000000 ] - [ 0.0005641300000000, 0.0007663500000000, -0.0002217600000000 ] - [ 0.0001312000000000, -0.0002242200000000, -0.0003291800000000 ] - [ -0.0003760400000000, -0.0003218600000000, -0.0001139600000000 ] - [ 0.0028649700000000, 0.0005313000000000, 0.0009758400000000 ] - [ -0.0026833900000000, 0.0009428600000000, 0.0002915500000000 ] - [ -0.0515781500000000, 0.3465539200000000, 0.0683183700000000 ] - [ 0.0000960100000000, -0.0002673100000000, 0.0005831000000000 ] - [ -0.0002375500000000, -0.0001506600000000, 0.0001991400000000 ] - [ 0.0000303700000000, 0.0002646200000000, 0.0003954200000000 ] - [ 0.0006876700000000, 0.0006860800000000, -0.0004443800000000 ] - [ -0.0003974700000000, 0.0007389100000000, -0.0003787300000000 ] - [ 0.0005945700000000, -0.0011868500000000, -0.0004145700000000 ] - [ -0.0015994100000000, -0.0028552700000000, -0.0004842800000000 ] - [ -0.0002937200000000, 0.0001272400000000, -0.0007190300000000 ] - [ 0.0001523000000000, -0.0000753900000000, -0.0009662200000000 ] - [ -0.0033048200000000, -0.0000597600000000, 0.0014120400000000 ] - [ 0.0028003400000000, 0.0002482900000000, 0.0007624500000000 ] - [ 0.0008340700000000, -0.0042107200000000, 0.0019268000000000 ] - [ -0.0003465300000000, -0.0009818700000000, 0.0005538100000000 ] - [ -0.0001365700000000, 0.0007502000000000, -0.0001053300000000 ] - [ 0.0004029200000000, 0.0006092600000000, 0.0002335600000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002580300000000, -0.0014659900000000, 0.0003493800000000 ] - [ 0.0000078600000000, -0.0009582400000000, 0.0001731700000000 ] - [ -0.0099240800000000, -0.0114546000000000, -0.0013033700000000 ] - [ 0.0018268900000000, -0.0000978400000000, 0.0002692500000000 ] - [ 0.0099247700000000, -0.0050312900000000, -0.0006583100000000 ] - [ -0.0017300100000000, 0.0004919500000000, -0.0007174100000000 ] - [ 0.0005024000000000, -0.0012062600000000, -0.0001486600000000 ] - [ -0.0013174000000000, -0.0025861400000000, 0.0008472600000000 ] - [ -0.0008286400000000, 0.0000649100000000, 0.0001173300000000 ] - [ 0.0054265500000000, -0.0091904600000000, 0.0075916100000000 ] - [ -0.0008641100000000, -0.0010926400000000, -0.0019481100000000 ] - [ 0.0006197500000000, -0.0013695600000000, -0.0013428600000000 ] - [ 0.0007920400000000, -0.0015976400000000, -0.0015326300000000 ] - [ -0.0001818100000000, -0.0014167000000000, -0.0001404000000000 ] - [ -0.0073449900000000, -0.0107887500000000, 0.0060556000000000 ] - [ 0.0007841100000000, 0.0006243400000000, 0.0004216000000000 ] - [ -0.0004655500000000, -0.0000946600000000, 0.0005986900000000 ] - [ 0.0050068600000000, 0.0008237200000000, -0.0028724100000000 ] - [ 0.0002006500000000, -0.0000103900000000, 0.0001402300000000 ] - [ 0.0003883200000000, 0.0000726800000000, 0.0000963700000000 ] - [ 0.0006764700000000, 0.0002726100000000, 0.0007728400000000 ] - [ -0.0003820100000000, 0.0003212200000000, -0.0000503100000000 ] - [ -0.0002470000000000, -0.0014489800000000, -0.0004870000000000 ] - [ 0.0004501900000000, -0.0002944400000000, -0.0001001400000000 ] - [ 0.0004306100000000, -0.0007552500000000, -0.0010116000000000 ] - [ 0.0003047500000000, 0.0001304000000000, -0.0000859700000000 ] - [ -0.0007806000000000, 0.0005609500000000, 0.0013195100000000 ] - [ 0.0002743500000000, -0.0000856300000000, 0.0002334600000000 ] - [ 0.0009037600000000, -0.0004754700000000, 0.0004099800000000 ] - [ 0.0001508100000000, -0.0003870800000000, 0.0000692000000000 ] - [ 0.0001861800000000, 0.0002995700000000, 0.0001458500000000 ] - [ -0.0008772600000000, 0.0003121200000000, -0.0004747000000000 ] - [ -0.0001038400000000, 0.0010300300000000, -0.0001527800000000 ] - [ -0.0001270600000000, 0.0007913400000000, -0.0000287000000000 ] - [ 0.0001527600000000, -0.0006946900000000, -0.0001062400000000 ] - [ 0.0002522400000000, -0.0013775100000000, -0.0002799600000000 ] - [ -0.0016931300000000, 0.0031883900000000, -0.0065982800000000 ] - [ -0.0000881600000000, 0.0002364400000000, -0.0001303600000000 ] - [ 0.0003429100000000, -0.0007742600000000, -0.0002622200000000 ] - [ 0.0001979400000000, -0.0001125600000000, -0.0001123700000000 ] - [ 0.0000708500000000, -0.0012515500000000, 0.0004031900000000 ] - [ 0.0001927200000000, -0.0005860400000000, 0.0001024000000000 ] - [ -0.0000497700000000, 0.0023844400000000, -0.0005406500000000 ] - [ -0.0001285800000000, 0.0005990500000000, -0.0000261200000000 ] - [ 0.0003018300000000, -0.0001515300000000, 0.0000647100000000 ] - [ 0.0001403700000000, -0.0002948300000000, 0.0000188100000000 ] - [ 0.0003826200000000, 0.0013047700000000, 0.0009049300000000 ] - [ -0.0002882300000000, 0.0013233200000000, 0.0006325700000000 ] - [ -0.0535528700000000, 0.3856988300000000, 0.0713563700000000 ] - [ 0.0002092900000000, -0.0000572000000000, -0.0000549300000000 ] - [ -0.0000992300000000, 0.0000201500000000, -0.0002858700000000 ] - [ -0.0001293700000000, 0.0003737800000000, -0.0001561600000000 ] - [ 0.0002098200000000, 0.0012238000000000, 0.0000886100000000 ] - [ 0.0000877700000000, 0.0012238200000000, 0.0001499500000000 ] - [ -0.0001535900000000, -0.0012909600000000, 0.0003191500000000 ] - [ -0.0000298900000000, -0.0018818500000000, 0.0006166100000000 ] - [ -0.0001309000000000, 0.0002322200000000, 0.0000777300000000 ] - [ -0.0001130300000000, 0.0000816600000000, 0.0001313700000000 ] - [ 0.0002115100000000, 0.0013576600000000, 0.0001755600000000 ] - [ 0.0004297700000000, 0.0013550000000000, 0.0001075000000000 ] - [ -0.0005513000000000, -0.0022714400000000, -0.0006543900000000 ] - [ -0.0000845400000000, -0.0010967800000000, -0.0002185500000000 ] - [ 0.0002618500000000, 0.0017593500000000, -0.0003527000000000 ] - [ 0.0001864400000000, 0.0010461700000000, -0.0002453800000000 ] - [ 0.0022247300000000, -0.0000692800000000, 0.0020232100000000 ] - [ -0.0039357800000000, 0.0000352400000000, 0.0023537300000000 ] - [ 0.0003596100000000, -0.0002123300000000, 0.0007449600000000 ] - [ 0.0001227100000000, -0.0000626100000000, 0.0006058400000000 ] - [ 0.0005733800000000, -0.0004898900000000, -0.0044230800000000 ] - [ -0.0004801800000000, -0.0010242500000000, -0.0011714200000000 ] - [ -0.0002781200000000, 0.0040349800000000, 0.0006359500000000 ] - [ 0.0004379000000000, 0.0010834800000000, -0.0009120900000000 ] - [ 0.0012380200000000, 0.0017106700000000, 0.0009979200000000 ] - [ -0.0000926400000000, -0.0001455000000000, -0.0007940600000000 ] - [ -0.0000296300000000, -0.0017776300000000, -0.0051145600000000 ] - [ -0.0004336600000000, 0.0004544000000000, -0.0013013100000000 ] - [ -0.0001570100000000, 0.0011986800000000, 0.0007618100000000 ] - [ 0.0009553400000000, 0.0019476000000000, 0.0007599400000000 ] - [ -0.0021792200000000, -0.0011488200000000, 0.0023176700000000 ] - [ 0.0002821400000000, -0.0009841600000000, 0.0015382000000000 ] - [ 0.0002634200000000, -0.0003071500000000, 0.0002404000000000 ] - [ -0.0000202400000000, -0.0002753900000000, 0.0000698500000000 ] - [ 0.0002809200000000, 0.0006857400000000, -0.0001028100000000 ] - [ -0.0017492200000000, 0.0024893500000000, -0.0003056700000000 ] - [ -0.0056529400000000, 0.0116269100000000, 0.0082995000000000 ] - [ 0.0003519900000000, -0.0009273300000000, 0.0002578700000000 ] - [ -0.0005411900000000, 0.0017042200000000, 0.0002428800000000 ] - [ -0.0003509300000000, 0.0007934300000000, 0.0001418500000000 ] - [ 0.0005059400000000, 0.0033038200000000, -0.0010079700000000 ] - [ -0.0004525000000000, 0.0002109800000000, -0.0001018400000000 ] - [ 0.0001928200000000, -0.0009730800000000, 0.0007230400000000 ] - [ -0.0000264900000000, 0.0000070900000000, 0.0003457100000000 ] - [ -0.0006528800000000, 0.0009775400000000, 0.0001861500000000 ] - [ -0.0001570600000000, 0.0010725800000000, -0.0000216700000000 ] - [ -0.0022760400000000, -0.0012811000000000, -0.0010820600000000 ] - [ 0.0031685800000000, -0.0016566900000000, -0.0004057500000000 ] - [ 0.0574727200000000, -0.3747537500000000, -0.0747591200000000 ] - [ 0.0001079900000000, -0.0006890000000000, 0.0003273400000000 ] - [ 0.0000351300000000, 0.0011082300000000, 0.0006886500000000 ] - [ -0.0002246300000000, 0.0006949000000000, 0.0005044700000000 ] - [ -0.0004809300000000, 0.0002829900000000, -0.0004634900000000 ] - [ 0.0005880800000000, 0.0002309500000000, -0.0005273300000000 ] - [ -0.0007773100000000, 0.0002020600000000, -0.0004818500000000 ] - [ 0.0013625700000000, 0.0018370500000000, -0.0004130100000000 ] - [ 0.0000893500000000, 0.0008313900000000, -0.0001910300000000 ] - [ -0.0003450300000000, 0.0010304700000000, 0.0000510500000000 ] - [ 0.0034963900000000, -0.0008809700000000, -0.0022953100000000 ] - [ -0.0025602100000000, -0.0011974200000000, -0.0016377300000000 ] - [ -0.0010138000000000, 0.0031609200000000, -0.0009836700000000 ] - [ 0.0001458000000000, 0.0000084400000000, 0.0003503300000000 ] - [ 0.0003273400000000, 0.0002182100000000, 0.0009855100000000 ] - [ -0.0001943100000000, 0.0003585300000000, 0.0006617500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002854100000000, -0.0014434900000000, 0.0028491700000000 ] - [ -0.0001106600000000, -0.0009334500000000, 0.0004813700000000 ] - [ 0.0022139400000000, 0.0032777300000000, -0.0014316600000000 ] - [ -0.0006164100000000, 0.0010270500000000, -0.0007116300000000 ] - [ -0.0053726400000000, 0.0042767100000000, -0.0001502100000000 ] - [ 0.0004850000000000, 0.0009462800000000, -0.0005496700000000 ] - [ 0.0001979100000000, -0.0012054700000000, -0.0000422200000000 ] - [ -0.0010547600000000, -0.0023806700000000, 0.0019511100000000 ] - [ -0.0005375300000000, 0.0005807500000000, -0.0003948200000000 ] - [ 0.0010413000000000, -0.0073595400000000, -0.0045834600000000 ] - [ 0.0003477200000000, 0.0003386300000000, 0.0010216000000000 ] - [ -0.0001835300000000, -0.0006530400000000, 0.0007913600000000 ] - [ 0.0000653000000000, -0.0009023900000000, 0.0016971900000000 ] - [ 0.0000506400000000, -0.0009320900000000, 0.0006698000000000 ] - [ 0.0022082900000000, 0.0008788500000000, -0.0072444100000000 ] - [ -0.0004222300000000, 0.0010542900000000, -0.0001269800000000 ] - [ 0.0000401300000000, -0.0004505500000000, -0.0005317100000000 ] - [ -0.0023210700000000, 0.0024973100000000, 0.0012426400000000 ] - [ 0.0002641600000000, 0.0001510700000000, 0.0000772800000000 ] - [ 0.0003502100000000, 0.0002792500000000, 0.0001419100000000 ] - [ 0.0009407200000000, -0.0005907200000000, 0.0006489700000000 ] - [ -0.0003752500000000, 0.0001738300000000, -0.0000693100000000 ] - [ 0.0005168300000000, 0.0004239900000000, 0.0002014300000000 ] - [ 0.0002110100000000, -0.0001917900000000, -0.0000420300000000 ] - [ 0.0004371100000000, -0.0000156800000000, -0.0003835200000000 ] - [ 0.0002310300000000, 0.0002155200000000, -0.0000347700000000 ] - [ -0.0016577300000000, -0.0014304100000000, 0.0011807000000000 ] - [ -0.0002474300000000, -0.0002119300000000, -0.0000648500000000 ] - [ 0.0000712400000000, -0.0002387900000000, -0.0001454900000000 ] - [ 0.0001504100000000, -0.0000614700000000, -0.0000115000000000 ] - [ -0.0005633300000000, 0.0001696200000000, 0.0000739900000000 ] - [ -0.0001178800000000, 0.0003743500000000, 0.0005169600000000 ] - [ -0.0003498800000000, 0.0000245300000000, 0.0003651400000000 ] - [ -0.0000223600000000, 0.0001365200000000, 0.0002013900000000 ] - [ 0.0001255500000000, -0.0000970800000000, 0.0000060000000000 ] - [ 0.0002567600000000, -0.0001372900000000, 0.0001142600000000 ] - [ 0.0008183000000000, 0.0043913200000000, 0.0085103200000000 ] - [ -0.0002190000000000, -0.0002502000000000, -0.0000371700000000 ] - [ 0.0002827600000000, 0.0000572100000000, -0.0001302300000000 ] - [ 0.0001419200000000, 0.0003048200000000, 0.0000342300000000 ] - [ -0.0000103600000000, -0.0004545500000000, -0.0005494000000000 ] - [ 0.0001817200000000, -0.0001682000000000, -0.0000760900000000 ] - [ -0.0002585100000000, 0.0005661500000000, 0.0026893600000000 ] - [ -0.0001792900000000, 0.0001491800000000, 0.0000020800000000 ] - [ 0.0001394800000000, 0.0002673900000000, 0.0000818900000000 ] - [ 0.0002184000000000, 0.0001993500000000, 0.0001552800000000 ] - [ 0.0005029200000000, -0.0009250800000000, -0.0006609700000000 ] - [ -0.0010668500000000, -0.0007957000000000, -0.0002979700000000 ] - [ 0.0055965600000000, -0.0690000300000000, -0.0420665400000000 ] - [ 0.0001150900000000, -0.0007659000000000, -0.0002636000000000 ] - [ -0.0000596400000000, 0.0005305900000000, -0.0001209400000000 ] - [ -0.0001488600000000, 0.0006602600000000, -0.0001215700000000 ] - [ 0.0002950100000000, 0.0006695600000000, 0.0004508400000000 ] - [ 0.0000331800000000, 0.0007315000000000, 0.0004509400000000 ] - [ -0.0001382700000000, -0.0004938600000000, 0.0001243000000000 ] - [ -0.0002803800000000, -0.0001888700000000, -0.0001242700000000 ] - [ -0.0002111700000000, 0.0007416200000000, 0.0001704700000000 ] - [ -0.0001582800000000, 0.0006872900000000, 0.0002467900000000 ] - [ -0.0008463900000000, -0.0007111600000000, -0.0002063200000000 ] - [ 0.0008594600000000, -0.0006408000000000, -0.0002075300000000 ] - [ -0.0000278700000000, -0.0001544300000000, 0.0002335900000000 ] - [ -0.0002122700000000, -0.0005980300000000, -0.0002158900000000 ] - [ 0.0000816200000000, 0.0004602700000000, 0.0005773700000000 ] - [ 0.0001361500000000, 0.0005700900000000, -0.0000788400000000 ] - [ -0.0020705700000000, 0.0003539800000000, 0.0010653500000000 ] - [ 0.0005030500000000, -0.0000979100000000, 0.0007961700000000 ] - [ 0.0003674400000000, -0.0006539900000000, 0.0008593100000000 ] - [ -0.0001425600000000, -0.0001960900000000, 0.0010293700000000 ] - [ 0.0003926600000000, 0.0034424100000000, -0.0026919900000000 ] - [ -0.0001861900000000, -0.0006288600000000, -0.0008904800000000 ] - [ 0.0004861400000000, -0.0011119300000000, -0.0017752200000000 ] - [ 0.0002148600000000, 0.0006394500000000, -0.0010238000000000 ] - [ 0.0012686500000000, -0.0000212700000000, -0.0001809100000000 ] - [ 0.0005799200000000, -0.0009987200000000, -0.0011260300000000 ] - [ -0.0009071600000000, 0.0035153900000000, -0.0037715700000000 ] - [ -0.0001878000000000, 0.0007705700000000, -0.0010503700000000 ] - [ 0.0004854300000000, 0.0007345700000000, 0.0012080900000000 ] - [ 0.0007743100000000, 0.0011906000000000, 0.0013811700000000 ] - [ 0.0006008800000000, -0.0008196800000000, 0.0001100700000000 ] - [ -0.0005917000000000, -0.0008963400000000, 0.0006227300000000 ] - [ 0.0001809900000000, 0.0004668400000000, -0.0006239300000000 ] - [ 0.0000563800000000, 0.0004252700000000, -0.0007812300000000 ] - [ -0.0003755100000000, -0.0004704500000000, 0.0002185600000000 ] - [ 0.0010460200000000, -0.0016900100000000, -0.0000461900000000 ] - [ 0.0034602800000000, -0.0116105200000000, 0.0014346400000000 ] - [ 0.0003625500000000, -0.0003562900000000, 0.0001688200000000 ] - [ -0.0005540800000000, 0.0009839300000000, -0.0005548100000000 ] - [ -0.0001864100000000, 0.0003426700000000, -0.0000335100000000 ] - [ -0.0023367000000000, -0.0043214200000000, 0.0036837200000000 ] - [ -0.0001587200000000, -0.0003923000000000, 0.0002520700000000 ] - [ 0.0003453100000000, -0.0003549700000000, -0.0018097700000000 ] - [ 0.0003570800000000, 0.0004161800000000, -0.0001832800000000 ] - [ -0.0001921300000000, 0.0003677100000000, -0.0003758100000000 ] - [ -0.0002558200000000, 0.0004294400000000, -0.0003845700000000 ] - [ 0.0013530600000000, -0.0002557100000000, 0.0009502800000000 ] - [ 0.0000023400000000, 0.0003277500000000, 0.0016901500000000 ] - [ -0.0072763000000000, 0.0777294100000000, 0.0357208900000000 ] - [ 0.0001241600000000, -0.0004693600000000, 0.0009112400000000 ] - [ 0.0000382600000000, 0.0006453600000000, -0.0000914700000000 ] - [ -0.0001315100000000, 0.0004448800000000, 0.0002916200000000 ] - [ -0.0004912600000000, 0.0007631500000000, -0.0011179500000000 ] - [ 0.0005484000000000, 0.0005998100000000, -0.0009244800000000 ] - [ 0.0001848100000000, -0.0006681600000000, -0.0003480200000000 ] - [ -0.0009186400000000, -0.0015179100000000, -0.0001912100000000 ] - [ -0.0000722400000000, 0.0002456500000000, -0.0006685600000000 ] - [ -0.0001744900000000, 0.0003392400000000, -0.0006429300000000 ] - [ 0.0011816900000000, 0.0005436900000000, 0.0004571800000000 ] - [ -0.0002078900000000, 0.0000888300000000, 0.0004398400000000 ] - [ 0.0001947900000000, -0.0020507000000000, 0.0019376800000000 ] - [ -0.0000043200000000, -0.0005586100000000, 0.0006330100000000 ] - [ -0.0000331700000000, 0.0004191200000000, -0.0010318600000000 ] - [ 0.0002223500000000, 0.0004851300000000, 0.0001738200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003811000000000, -0.0005306200000000, -0.0025817100000000 ] - [ -0.0000054400000000, -0.0010184700000000, -0.0002288300000000 ] - [ -0.0020014600000000, -0.0012523900000000, 0.0017160400000000 ] - [ 0.0007130800000000, 0.0009186300000000, 0.0009744800000000 ] - [ 0.0052296900000000, -0.0023226500000000, -0.0001017800000000 ] - [ -0.0005984200000000, 0.0009974300000000, 0.0002815700000000 ] - [ -0.0000889300000000, -0.0007425500000000, -0.0002092500000000 ] - [ 0.0011939000000000, 0.0004537100000000, -0.0022236700000000 ] - [ 0.0006581900000000, 0.0013747600000000, 0.0001379300000000 ] - [ -0.0008870900000000, 0.0092970900000000, 0.0042144000000000 ] - [ -0.0004785600000000, -0.0023087300000000, -0.0012655900000000 ] - [ 0.0000744600000000, -0.0013015800000000, -0.0010395900000000 ] - [ 0.0000392600000000, -0.0010427600000000, -0.0014483500000000 ] - [ 0.0000665100000000, -0.0010161800000000, -0.0004172600000000 ] - [ -0.0022948000000000, 0.0010402700000000, 0.0075216800000000 ] - [ 0.0003045900000000, 0.0008948400000000, 0.0003852700000000 ] - [ -0.0005958200000000, 0.0000465700000000, 0.0006345700000000 ] - [ 0.0017905500000000, -0.0029259200000000, -0.0011113100000000 ] - [ 0.0002893000000000, 0.0002553000000000, 0.0000234000000000 ] - [ 0.0002073400000000, 0.0001282200000000, -0.0000387900000000 ] - [ -0.0015096300000000, 0.0010052500000000, -0.0007583500000000 ] - [ -0.0001751800000000, 0.0002321300000000, -0.0000311800000000 ] - [ 0.0000381300000000, -0.0008276100000000, -0.0003047700000000 ] - [ 0.0003478500000000, -0.0002143400000000, -0.0000620800000000 ] - [ 0.0001125500000000, 0.0004222300000000, 0.0002978800000000 ] - [ 0.0003205200000000, 0.0001904900000000, -0.0000675200000000 ] - [ 0.0010802400000000, 0.0010096100000000, -0.0012778400000000 ] - [ -0.0003096500000000, -0.0001948100000000, -0.0000402200000000 ] - [ 0.0004756700000000, -0.0001660200000000, 0.0002477000000000 ] - [ 0.0004094500000000, -0.0003462700000000, 0.0001177900000000 ] - [ 0.0000078600000000, 0.0002360900000000, 0.0000287100000000 ] - [ -0.0004313900000000, 0.0000333000000000, -0.0004151400000000 ] - [ -0.0000104700000000, 0.0004265200000000, -0.0003217000000000 ] - [ -0.0003346300000000, 0.0003130900000000, -0.0001537000000000 ] - [ 0.0002331300000000, -0.0003502500000000, 0.0000442500000000 ] - [ 0.0000959300000000, -0.0003018800000000, -0.0000632200000000 ] - [ -0.0011565200000000, -0.0047371000000000, -0.0084408300000000 ] - [ -0.0001391800000000, -0.0002010700000000, -0.0000116700000000 ] - [ 0.0000718300000000, 0.0004024100000000, 0.0000895800000000 ] - [ 0.0002142800000000, 0.0001493200000000, -0.0000766500000000 ] - [ 0.0003657600000000, 0.0000083500000000, 0.0005134600000000 ] - [ 0.0001757400000000, -0.0002819000000000, 0.0000282600000000 ] - [ -0.0000982400000000, -0.0001163000000000, -0.0027776500000000 ] - [ -0.0001796600000000, 0.0003000200000000, -0.0000497000000000 ] - [ 0.0002161600000000, 0.0001867300000000, -0.0000386700000000 ] - [ 0.0001394000000000, 0.0002526200000000, -0.0001097900000000 ] - [ -0.0008542800000000, 0.0004660300000000, 0.0007125000000000 ] - [ 0.0007034500000000, 0.0003413100000000, 0.0003546900000000 ] - [ -0.0050333200000000, 0.0659499400000000, 0.0395428400000000 ] - [ 0.0001898900000000, -0.0005457100000000, -0.0000641900000000 ] - [ -0.0002442000000000, 0.0007794700000000, -0.0002063300000000 ] - [ -0.0001549000000000, 0.0006460200000000, -0.0002053000000000 ] - [ 0.0000067800000000, 0.0006386900000000, -0.0001231200000000 ] - [ 0.0002743700000000, 0.0005779200000000, -0.0001229800000000 ] - [ -0.0001658400000000, -0.0008077700000000, 0.0002026100000000 ] - [ -0.0000222400000000, -0.0011082000000000, 0.0004471800000000 ] - [ -0.0000935700000000, 0.0005676000000000, 0.0001574300000000 ] - [ -0.0001461400000000, 0.0006209600000000, 0.0000812700000000 ] - [ 0.0011583200000000, -0.0006041200000000, 0.0005258500000000 ] - [ -0.0005641000000000, -0.0006697400000000, 0.0005249300000000 ] - [ -0.0002730100000000, -0.0011476500000000, -0.0005589400000000 ] - [ -0.0000928900000000, -0.0007088500000000, -0.0001112400000000 ] - [ 0.0002230400000000, 0.0008491400000000, -0.0009067800000000 ] - [ 0.0001684100000000, 0.0007365000000000, -0.0002488100000000 ] - [ 0.0014785800000000, 0.0011140900000000, 0.0009094700000000 ] - [ -0.0010873200000000, 0.0015703100000000, 0.0011818400000000 ] - [ 0.0002234600000000, -0.0008126800000000, 0.0011409600000000 ] - [ 0.0007218400000000, -0.0012637400000000, 0.0009697300000000 ] - [ -0.0010047500000000, -0.0049666300000000, 0.0007237600000000 ] - [ -0.0004032000000000, -0.0008340400000000, -0.0011076500000000 ] - [ 0.0001041900000000, 0.0025703700000000, -0.0002178300000000 ] - [ 0.0003718000000000, 0.0008245100000000, -0.0009688200000000 ] - [ -0.0006935700000000, -0.0014575100000000, -0.0018563400000000 ] - [ 0.0000137400000000, -0.0004652800000000, -0.0008722700000000 ] - [ 0.0003128000000000, -0.0020333600000000, 0.0017999200000000 ] - [ -0.0004005400000000, 0.0006946500000000, -0.0009407300000000 ] - [ 0.0001065400000000, 0.0007278800000000, 0.0007850000000000 ] - [ -0.0001987300000000, 0.0002607400000000, 0.0006061400000000 ] - [ -0.0011872800000000, -0.0006442700000000, 0.0018884900000000 ] - [ -0.0000001000000000, -0.0005712800000000, 0.0013774200000000 ] - [ 0.0003565700000000, 0.0003092700000000, 0.0004934100000000 ] - [ 0.0004686900000000, 0.0003513800000000, 0.0006432300000000 ] - [ -0.0001607300000000, -0.0003078700000000, -0.0003540700000000 ] - [ -0.0015380300000000, 0.0008829300000000, -0.0000732200000000 ] - [ -0.0029180600000000, 0.0108136000000000, -0.0011854800000000 ] - [ 0.0001684500000000, -0.0004148300000000, -0.0000382300000000 ] - [ 0.0000266900000000, -0.0002245100000000, 0.0006903000000000 ] - [ -0.0003450600000000, 0.0004273000000000, 0.0001641800000000 ] - [ 0.0018038200000000, 0.0035453500000000, -0.0035265400000000 ] - [ -0.0003681900000000, -0.0003809800000000, -0.0001162900000000 ] - [ 0.0001890900000000, 0.0011383300000000, 0.0019540300000000 ] - [ 0.0001735000000000, 0.0003577600000000, 0.0003138200000000 ] - [ -0.0003367300000000, 0.0004015300000000, 0.0002426400000000 ] - [ -0.0002783600000000, 0.0003398700000000, 0.0002536300000000 ] - [ -0.0008187900000000, -0.0005098000000000, -0.0010854600000000 ] - [ 0.0005411200000000, -0.0010735200000000, -0.0018257400000000 ] - [ 0.0070776200000000, -0.0769493100000000, -0.0328892300000000 ] - [ 0.0000751100000000, -0.0004850000000000, -0.0000127800000000 ] - [ -0.0002353700000000, 0.0003233600000000, 0.0009852500000000 ] - [ -0.0000701000000000, 0.0005123200000000, 0.0006076200000000 ] - [ 0.0007022500000000, 0.0001926800000000, 0.0002221300000000 ] - [ -0.0003564900000000, 0.0003569700000000, 0.0000264700000000 ] - [ -0.0003844500000000, -0.0002965300000000, -0.0005463900000000 ] - [ 0.0007109000000000, 0.0005520700000000, -0.0007048500000000 ] - [ -0.0001294300000000, 0.0007124900000000, -0.0002320100000000 ] - [ -0.0000270800000000, 0.0006232400000000, -0.0002602100000000 ] - [ -0.0010089600000000, -0.0015067100000000, -0.0013288200000000 ] - [ 0.0004187600000000, -0.0010469100000000, -0.0013226400000000 ] - [ -0.0003873900000000, 0.0010741800000000, -0.0010338700000000 ] - [ -0.0001958600000000, -0.0003989800000000, 0.0002630900000000 ] - [ 0.0002334700000000, 0.0005345700000000, 0.0019395600000000 ] - [ -0.0000194000000000, 0.0004748700000000, 0.0007255500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0029222900000000, 0.0015890800000000, 0.0032400400000000 ] - [ -0.0003705300000000, -0.0017542600000000, -0.0018610100000000 ] - [ 0.0260287200000000, -0.0081258500000000, 0.0055846300000000 ] - [ -0.0089083600000000, -0.0032980500000000, -0.0009403200000000 ] - [ 0.0032009300000000, 0.0015470300000000, 0.0002553800000000 ] - [ -0.0023984200000000, 0.0012995000000000, -0.0000290500000000 ] - [ 0.0011121100000000, -0.0001066900000000, -0.0009290400000000 ] - [ -0.0020349200000000, -0.0011857900000000, 0.0004714200000000 ] - [ 0.0043752800000000, -0.0022767200000000, 0.0053867000000000 ] - [ -0.0035080300000000, 0.0031676900000000, -0.0034872500000000 ] - [ 0.0276580000000000, -0.0095470000000000, -0.0115170100000000 ] - [ -0.0044097000000000, -0.0014734400000000, -0.0008039400000000 ] - [ 0.0027789400000000, -0.0004506200000000, 0.0006475700000000 ] - [ -0.0016750400000000, -0.0009719400000000, 0.0002221500000000 ] - [ -0.0013324900000000, 0.0001634200000000, -0.0009639100000000 ] - [ 0.0000498900000000, 0.0029923400000000, 0.0004508200000000 ] - [ 0.3461396600000000, 0.0263631100000000, -0.0666578200000000 ] - [ -0.0025913100000000, -0.0003583100000000, 0.0010831900000000 ] - [ 0.0014265600000000, 0.0001697800000000, 0.0002373900000000 ] - [ -0.0004239500000000, 0.0001827400000000, 0.0000087900000000 ] - [ 0.0007099300000000, -0.0010894900000000, 0.0004935300000000 ] - [ -0.0012475600000000, 0.0001282000000000, -0.0004321100000000 ] - [ 0.0001222100000000, -0.0002128700000000, -0.0000213300000000 ] - [ 0.0002842200000000, -0.0001904000000000, 0.0000444100000000 ] - [ -0.0021665300000000, -0.0014047100000000, 0.0006853800000000 ] - [ -0.0003584200000000, -0.0006058000000000, -0.0002878900000000 ] - [ 0.0008842500000000, -0.0002628700000000, -0.0000135900000000 ] - [ -0.0012652900000000, -0.0001764000000000, 0.0003782900000000 ] - [ 0.0011547900000000, 0.0000424100000000, 0.0000436800000000 ] - [ -0.0004193500000000, -0.0001892500000000, -0.0001396100000000 ] - [ -0.0000314600000000, 0.0002999800000000, 0.0000412800000000 ] - [ -0.0007885600000000, 0.0001570700000000, 0.0002186000000000 ] - [ 0.0005055500000000, 0.0009935400000000, 0.0004962600000000 ] - [ -0.0004404800000000, 0.0000795100000000, 0.0001900700000000 ] - [ 0.0005574100000000, -0.0010922100000000, -0.0000336000000000 ] - [ -0.0003835300000000, -0.0000048200000000, -0.0001658400000000 ] - [ -0.0002495100000000, -0.0005388400000000, -0.0002227000000000 ] - [ -0.0001292400000000, 0.0001731300000000, 0.0004924900000000 ] - [ 0.0003156800000000, 0.0030746900000000, 0.0017305500000000 ] - [ -0.0000140700000000, -0.0001251600000000, -0.0001993300000000 ] - [ 0.0006219900000000, 0.0000436500000000, -0.0000770300000000 ] - [ -0.0001863500000000, -0.0002767400000000, 0.0003153200000000 ] - [ -0.0027512700000000, -0.0018621900000000, 0.0000892800000000 ] - [ -0.0014860200000000, 0.0012462500000000, -0.0007595300000000 ] - [ 0.0003179200000000, 0.0000015100000000, -0.0000731400000000 ] - [ 0.0000107200000000, 0.0002972000000000, 0.0001109100000000 ] - [ 0.0056043100000000, 0.0030763400000000, 0.0018021300000000 ] - [ -0.0008330600000000, -0.0001664100000000, -0.0000159600000000 ] - [ -0.0007539200000000, -0.0031885000000000, -0.0019415500000000 ] - [ -0.0001002600000000, 0.0030338900000000, 0.0006229100000000 ] - [ -0.0000819700000000, 0.0008158900000000, 0.0002701900000000 ] - [ -0.0003296600000000, 0.0005841900000000, -0.0002347900000000 ] - [ 0.0018055800000000, 0.0015316200000000, -0.0005292900000000 ] - [ -0.0003444900000000, 0.0004622600000000, 0.0000553100000000 ] - [ -0.0000576000000000, -0.0012307200000000, 0.0003551400000000 ] - [ -0.0003364800000000, -0.0005013100000000, 0.0000835100000000 ] - [ 0.0013146500000000, -0.0003136000000000, 0.0011407400000000 ] - [ -0.0004957500000000, 0.0010425500000000, 0.0004456600000000 ] - [ 0.0013430500000000, -0.0009212700000000, 0.0007645900000000 ] - [ -0.0006560600000000, -0.0005060300000000, 0.0000561100000000 ] - [ 0.0000181600000000, 0.0000184600000000, -0.0006493200000000 ] - [ -0.0003583900000000, -0.0011092600000000, -0.0003534500000000 ] - [ 0.0000126800000000, -0.0012631600000000, 0.0007318500000000 ] - [ 0.0000930200000000, 0.0012299700000000, -0.0004553000000000 ] - [ -0.4416775100000000, 0.0090060500000000, 0.0861210100000000 ] - [ 0.0031471100000000, 0.0004314700000000, 0.0011529700000000 ] - [ -0.0007116500000000, -0.0004468700000000, 0.0012653600000000 ] - [ 0.0012653600000000, -0.0009120500000000, 0.0008192600000000 ] - [ 0.0006071500000000, 0.0014832700000000, -0.0010798500000000 ] - [ 0.0005941400000000, -0.0022966900000000, -0.0004533600000000 ] - [ -0.0004310200000000, 0.0003849800000000, -0.0009978700000000 ] - [ 0.0009313300000000, 0.0009503300000000, -0.0013552500000000 ] - [ 0.0115064300000000, -0.0240943600000000, -0.0055495000000000 ] - [ 0.0021000100000000, 0.0001907400000000, -0.0001135700000000 ] - [ -0.0003272400000000, 0.0006523300000000, -0.0008935300000000 ] - [ -0.0003243700000000, 0.0008349400000000, -0.0027607900000000 ] - [ -0.0005702000000000, 0.0004320900000000, 0.0011456700000000 ] - [ 0.0014533600000000, 0.0007953400000000, 0.0012942500000000 ] - [ -0.0013131000000000, -0.0011473700000000, 0.0009242900000000 ] - [ 0.0006724700000000, -0.0005321000000000, 0.0007353100000000 ] - [ -0.0029620200000000, -0.0009028000000000, 0.0034926400000000 ] - [ 0.0027855700000000, 0.0007384100000000, -0.0003281500000000 ] - [ -0.0030603700000000, 0.0033012800000000, -0.0021062400000000 ] - [ 0.0016827800000000, -0.0007288700000000, 0.0000843500000000 ] - [ -0.0003890700000000, 0.0009530000000000, 0.0007971100000000 ] - [ 0.0011347600000000, -0.0024306900000000, -0.0008548200000000 ] - [ -0.0003496900000000, -0.0015473600000000, -0.0017575600000000 ] - [ 0.0001900300000000, 0.0005095300000000, 0.0004529500000000 ] - [ -0.0010128700000000, -0.0018783500000000, 0.0016029200000000 ] - [ 0.0009161400000000, 0.0020435800000000, -0.0011669300000000 ] - [ 0.0104037400000000, 0.0005812900000000, -0.0121912300000000 ] - [ 0.0022129000000000, 0.0002446000000000, 0.0012295300000000 ] - [ -0.0012958200000000, 0.0011828000000000, 0.0002474700000000 ] - [ 0.0006594300000000, 0.0000890200000000, -0.0003604400000000 ] - [ -0.0028570800000000, -0.0041582500000000, -0.0033147900000000 ] - [ 0.0016054200000000, -0.0003515900000000, 0.0003394100000000 ] - [ 0.0134281800000000, -0.0028426500000000, 0.0091022900000000 ] - [ 0.0183574000000000, 0.0030718000000000, -0.0121607700000000 ] - [ -0.0014449500000000, -0.0003896100000000, -0.0013177100000000 ] - [ 0.0012323800000000, 0.0008914500000000, 0.0007038800000000 ] - [ -0.0022126700000000, 0.0000416400000000, -0.0000907600000000 ] - [ 0.0014804400000000, 0.0004423300000000, -0.0003594400000000 ] - [ -0.0004673300000000, -0.0005579000000000, -0.0007874600000000 ] - [ 0.0005270400000000, -0.0005865800000000, -0.0003221100000000 ] - [ -0.0005510600000000, 0.0081511500000000, 0.0040005300000000 ] - [ 0.0023947800000000, 0.0002943000000000, -0.0012000500000000 ] - [ -0.0053999500000000, -0.0005256900000000, -0.0007463100000000 ] - [ 0.0043871700000000, -0.0002126100000000, -0.0007697900000000 ] - [ -0.0011297600000000, -0.0011051900000000, 0.0010274800000000 ] - [ 0.0007847700000000, -0.0005922800000000, 0.0005835500000000 ] - [ 0.0002583500000000, 0.0015029100000000, -0.0002264400000000 ] - [ 0.0001631700000000, 0.0000129300000000, 0.0006909000000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0028168900000000, -0.0035306500000000, -0.0029903000000000 ] - [ 0.0002415400000000, -0.0001792600000000, 0.0021519800000000 ] - [ -0.0258270100000000, 0.0096050100000000, -0.0047823200000000 ] - [ 0.0089798100000000, 0.0052181100000000, 0.0011729100000000 ] - [ -0.0033109400000000, 0.0003951800000000, -0.0005166500000000 ] - [ 0.0022860700000000, 0.0006481400000000, -0.0002280100000000 ] - [ -0.0010059600000000, -0.0018624100000000, 0.0006864800000000 ] - [ 0.0021507400000000, -0.0007678800000000, -0.0007247300000000 ] - [ -0.0042508100000000, 0.0042220900000000, -0.0056378100000000 ] - [ 0.0036174000000000, -0.0012100300000000, 0.0032222700000000 ] - [ -0.0280377700000000, 0.0075416000000000, 0.0111585400000000 ] - [ 0.0043174300000000, -0.0004597400000000, 0.0005462600000000 ] - [ -0.0026686700000000, -0.0015017500000000, -0.0003885400000000 ] - [ 0.0017906300000000, -0.0009817500000000, 0.0000398800000000 ] - [ 0.0012178000000000, 0.0017796900000000, 0.0012175900000000 ] - [ -0.0001601300000000, -0.0010631600000000, -0.0002190300000000 ] - [ -0.3739265900000000, -0.0292113000000000, 0.0746785000000000 ] - [ 0.0020305800000000, -0.0000484500000000, -0.0009729000000000 ] - [ -0.0008689000000000, 0.0002358400000000, -0.0001329300000000 ] - [ 0.0009838200000000, 0.0002242100000000, 0.0000969100000000 ] - [ -0.0012598900000000, 0.0014944000000000, -0.0005937900000000 ] - [ 0.0007011200000000, 0.0002823700000000, 0.0003310400000000 ] - [ 0.0004328600000000, -0.0001944800000000, -0.0000824300000000 ] - [ 0.0002775300000000, -0.0002180600000000, -0.0001482200000000 ] - [ 0.0027362900000000, 0.0018382300000000, -0.0007967400000000 ] - [ 0.0009149400000000, 0.0010211200000000, 0.0001853800000000 ] - [ -0.0014318900000000, -0.0001433700000000, -0.0000890600000000 ] - [ 0.0007078700000000, -0.0002298000000000, -0.0004785200000000 ] - [ -0.0006027700000000, -0.0004513000000000, 0.0000588300000000 ] - [ 0.0009797700000000, -0.0002185100000000, 0.0002437900000000 ] - [ -0.0005249800000000, 0.0001082600000000, 0.0000639500000000 ] - [ 0.0002342900000000, 0.0002497700000000, -0.0001146300000000 ] - [ -0.0008540500000000, -0.0005418400000000, -0.0004460200000000 ] - [ 0.0000782500000000, 0.0003649500000000, -0.0001325200000000 ] - [ -0.0001990300000000, 0.0006442000000000, 0.0000797700000000 ] - [ 0.0007444300000000, -0.0004461600000000, 0.0002145300000000 ] - [ -0.0001113900000000, 0.0000938200000000, 0.0001678400000000 ] - [ -0.0002312000000000, -0.0006163000000000, -0.0005434100000000 ] - [ 0.0000433800000000, -0.0026263500000000, -0.0017758300000000 ] - [ 0.0003743600000000, 0.0005720200000000, 0.0001493900000000 ] - [ -0.0002618800000000, -0.0004945400000000, 0.0000277700000000 ] - [ 0.0005460200000000, -0.0001721300000000, -0.0003635500000000 ] - [ 0.0023843900000000, 0.0023044600000000, -0.0001430300000000 ] - [ 0.0011683800000000, -0.0008150200000000, 0.0007185100000000 ] - [ 0.0000423400000000, 0.0004439900000000, 0.0001256800000000 ] - [ 0.0003506700000000, 0.0001494500000000, -0.0000593700000000 ] - [ -0.0060656800000000, -0.0035652000000000, -0.0017611100000000 ] - [ 0.0004716300000000, -0.0002786700000000, 0.0000678400000000 ] - [ 0.0010533500000000, 0.0018789900000000, 0.0016068400000000 ] - [ 0.0004272900000000, -0.0043046200000000, -0.0009656100000000 ] - [ -0.0002207900000000, 0.0004829200000000, -0.0005955300000000 ] - [ 0.0000269400000000, 0.0007154700000000, -0.0000910000000000 ] - [ -0.0015251000000000, -0.0002219600000000, 0.0008668800000000 ] - [ 0.0006502000000000, 0.0008441900000000, 0.0002724400000000 ] - [ -0.0002449200000000, -0.0000757000000000, -0.0000264400000000 ] - [ 0.0000343800000000, -0.0007991900000000, 0.0002417600000000 ] - [ -0.0016152900000000, 0.0016043500000000, -0.0008227900000000 ] - [ 0.0001939100000000, 0.0002571800000000, -0.0001201200000000 ] - [ -0.0010491400000000, -0.0003718400000000, -0.0004554700000000 ] - [ 0.0009565200000000, -0.0007949900000000, 0.0002688700000000 ] - [ -0.0003196200000000, -0.0013256000000000, 0.0003233200000000 ] - [ 0.0000537700000000, -0.0001981800000000, 0.0000257200000000 ] - [ 0.0002920900000000, 0.0025625800000000, -0.0010582900000000 ] - [ 0.0002097900000000, 0.0000676500000000, 0.0001361200000000 ] - [ 0.4681509000000000, -0.0042781000000000, -0.0923690200000000 ] - [ -0.0037236500000000, 0.0010121700000000, 0.0008475300000000 ] - [ 0.0012982200000000, -0.0009927400000000, 0.0007265900000000 ] - [ -0.0006877900000000, -0.0005359000000000, 0.0011767600000000 ] - [ -0.0011883200000000, -0.0029171800000000, -0.0009226600000000 ] - [ -0.0011983700000000, 0.0008778100000000, -0.0015431900000000 ] - [ 0.0010152600000000, 0.0010624000000000, -0.0009993500000000 ] - [ -0.0003503400000000, 0.0004990900000000, -0.0006450300000000 ] - [ -0.0109597100000000, 0.0223914500000000, 0.0035231500000000 ] - [ -0.0015106900000000, -0.0016349200000000, -0.0018777800000000 ] - [ -0.0002604900000000, 0.0007923300000000, -0.0011020100000000 ] - [ -0.0002535600000000, 0.0006075200000000, 0.0007507200000000 ] - [ 0.0011581400000000, 0.0010229800000000, 0.0008552300000000 ] - [ -0.0008731100000000, 0.0006523500000000, 0.0007039900000000 ] - [ 0.0007284500000000, -0.0002995800000000, 0.0010745400000000 ] - [ -0.0012550400000000, -0.0009144900000000, 0.0012607200000000 ] - [ 0.0035333600000000, 0.0016510900000000, -0.0035981100000000 ] - [ -0.0022569200000000, 0.0000170900000000, 0.0001844100000000 ] - [ 0.0025560400000000, -0.0040409600000000, 0.0019506700000000 ] - [ -0.0022075200000000, -0.0000269600000000, -0.0002143700000000 ] - [ 0.0009205300000000, -0.0017061300000000, -0.0006574600000000 ] - [ -0.0006063300000000, 0.0016648500000000, 0.0009876900000000 ] - [ -0.0001788000000000, 0.0023034800000000, 0.0018898500000000 ] - [ -0.0007207700000000, 0.0002506100000000, -0.0003196100000000 ] - [ 0.0004762700000000, 0.0011215300000000, -0.0014688200000000 ] - [ -0.0014375400000000, -0.0027870100000000, 0.0012978400000000 ] - [ -0.0097764200000000, 0.0001920900000000, 0.0121830600000000 ] - [ -0.0017116800000000, 0.0005070300000000, -0.0011174300000000 ] - [ 0.0007669500000000, -0.0004260900000000, -0.0003903500000000 ] - [ -0.0011906700000000, 0.0006684900000000, 0.0002233400000000 ] - [ 0.0034349600000000, 0.0034189500000000, 0.0031964800000000 ] - [ -0.0010716000000000, -0.0004065100000000, -0.0004800400000000 ] - [ -0.0130270500000000, 0.0018318000000000, -0.0080710100000000 ] - [ -0.0181917000000000, -0.0040631700000000, 0.0131259800000000 ] - [ 0.0012406500000000, 0.0013722300000000, 0.0022256500000000 ] - [ -0.0014281100000000, 0.0000790000000000, 0.0001968800000000 ] - [ 0.0024250500000000, 0.0009311500000000, -0.0008159500000000 ] - [ -0.0012887000000000, 0.0005351500000000, -0.0005482700000000 ] - [ 0.0002658400000000, -0.0004191200000000, -0.0001102300000000 ] - [ -0.0007252000000000, -0.0003908000000000, -0.0005807900000000 ] - [ 0.0003862700000000, -0.0072201500000000, -0.0049288900000000 ] - [ -0.0026014700000000, 0.0006817400000000, 0.0003027300000000 ] - [ 0.0056221200000000, -0.0004550500000000, -0.0002172500000000 ] - [ -0.0041679900000000, -0.0007612400000000, -0.0001339000000000 ] - [ 0.0009338000000000, 0.0001343700000000, -0.0001219400000000 ] - [ -0.0009841700000000, -0.0003802700000000, 0.0003231300000000 ] - [ -0.0000608000000000, -0.0005231400000000, 0.0011301900000000 ] - [ 0.0000366400000000, 0.0009706800000000, 0.0002054600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003731200000000, 0.0010576100000000, -0.0005416100000000 ] - [ -0.0010907000000000, 0.0039656200000000, -0.0020445200000000 ] - [ -0.0030823400000000, 0.0292160100000000, -0.0050834400000000 ] - [ 0.0005981500000000, 0.0024348200000000, 0.0005324200000000 ] - [ -0.0044806400000000, -0.0045486200000000, -0.0041239100000000 ] - [ 0.0007515200000000, 0.0000258200000000, -0.0003157400000000 ] - [ 0.0016464800000000, -0.0052436600000000, 0.0010366300000000 ] - [ 0.0001203200000000, -0.0031230800000000, 0.0004595500000000 ] - [ -0.0025536500000000, 0.0058313600000000, 0.0021230300000000 ] - [ 0.0008903100000000, 0.0021238900000000, 0.0003289700000000 ] - [ -0.0038964500000000, 0.0285786900000000, 0.0127717500000000 ] - [ 0.0008014500000000, 0.0009686800000000, -0.0001985300000000 ] - [ -0.0018965400000000, -0.0044228100000000, 0.0012028100000000 ] - [ 0.0006242600000000, -0.0020610500000000, 0.0001116700000000 ] - [ -0.0010236800000000, -0.0008101300000000, -0.0001095800000000 ] - [ 0.0051245800000000, -0.0050560700000000, 0.0004707100000000 ] - [ 0.0196097600000000, 0.0182172000000000, -0.0039932700000000 ] - [ -0.0000581000000000, 0.0000725300000000, 0.0000114400000000 ] - [ 0.0001537100000000, 0.0003840200000000, -0.0001683700000000 ] - [ 0.0002123200000000, 0.0001906500000000, -0.0000761100000000 ] - [ -0.0019261300000000, -0.0011364400000000, 0.0003977300000000 ] - [ 0.0004781300000000, 0.0005211600000000, 0.0002238200000000 ] - [ 0.0003026500000000, -0.0004114000000000, -0.0000819500000000 ] - [ 0.0004905100000000, -0.0004268900000000, -0.0001912900000000 ] - [ 0.0029176400000000, 0.0048116900000000, -0.0011472900000000 ] - [ -0.0015783200000000, 0.0002036900000000, 0.0005236800000000 ] - [ -0.0004503700000000, 0.0001132200000000, -0.0000709800000000 ] - [ -0.0001140100000000, -0.0000567300000000, -0.0000865700000000 ] - [ 0.0000652200000000, -0.0016754600000000, 0.0001860700000000 ] - [ 0.0005061600000000, -0.0002656400000000, 0.0001360300000000 ] - [ 0.0000165300000000, 0.0000762800000000, -0.0000492800000000 ] - [ -0.0003840000000000, 0.0002002300000000, 0.0000661300000000 ] - [ -0.0002547700000000, 0.0001236800000000, -0.0001742400000000 ] - [ -0.0000865900000000, 0.0003839100000000, -0.0000228400000000 ] - [ -0.0010322800000000, -0.0034308500000000, -0.0007261200000000 ] - [ 0.0006373400000000, -0.0006924000000000, 0.0001732500000000 ] - [ -0.0002356700000000, 0.0003908200000000, -0.0002558000000000 ] - [ 0.0001063700000000, 0.0002763200000000, -0.0004624700000000 ] - [ 0.0002908900000000, -0.0029613800000000, -0.0016190800000000 ] - [ 0.0001217700000000, -0.0002266800000000, -0.0000548100000000 ] - [ 0.0001514700000000, -0.0009226900000000, 0.0002009300000000 ] - [ 0.0002384100000000, -0.0006665700000000, 0.0000490300000000 ] - [ -0.0008954600000000, 0.0009885100000000, 0.0003017500000000 ] - [ 0.0013411100000000, 0.0007924800000000, 0.0007108400000000 ] - [ 0.0001794200000000, -0.0002957500000000, -0.0002213600000000 ] - [ 0.0002478600000000, 0.0000017100000000, -0.0000326700000000 ] - [ 0.0012302100000000, -0.0140728200000000, -0.0103563100000000 ] - [ -0.0000803800000000, 0.0000982300000000, 0.0000909100000000 ] - [ -0.0010026200000000, 0.0001553700000000, -0.0005419600000000 ] - [ 0.0017128800000000, 0.0000542400000000, -0.0009979800000000 ] - [ 0.0000225200000000, -0.0000165100000000, -0.0006961500000000 ] - [ -0.0003929100000000, 0.0001339800000000, -0.0002418500000000 ] - [ 0.0003496300000000, 0.0004377200000000, 0.0043760300000000 ] - [ 0.0002017700000000, 0.0009546000000000, 0.0002656600000000 ] - [ -0.0010649300000000, -0.0039936400000000, 0.0020017000000000 ] - [ -0.0000652000000000, -0.0010102300000000, 0.0002549300000000 ] - [ 0.0013956300000000, -0.0018177100000000, 0.0008785800000000 ] - [ 0.0001500000000000, 0.0000648300000000, -0.0001037000000000 ] - [ -0.0003533000000000, 0.0019166100000000, -0.0026135400000000 ] - [ 0.0002335800000000, -0.0003756400000000, 0.0001248300000000 ] - [ 0.0002422900000000, -0.0018857000000000, 0.0003017100000000 ] - [ -0.0003224500000000, -0.0011302200000000, -0.0001596300000000 ] - [ -0.0000843400000000, 0.0010770000000000, -0.0000751400000000 ] - [ 0.0004244800000000, 0.0009122900000000, 0.0000007100000000 ] - [ 0.0040361700000000, -0.1041589800000000, -0.0061925800000000 ] - [ -0.0005792600000000, 0.0000367000000000, 0.0008848100000000 ] - [ 0.0005669100000000, -0.0014842100000000, 0.0014243100000000 ] - [ 0.0001004000000000, -0.0008389700000000, 0.0011962000000000 ] - [ 0.0012925200000000, 0.0005260000000000, -0.0015263500000000 ] - [ -0.0024995000000000, 0.0005304600000000, -0.0017831100000000 ] - [ 0.0006312000000000, 0.0018568700000000, -0.0008556400000000 ] - [ 0.0000622900000000, 0.0013143500000000, -0.0008520800000000 ] - [ -0.0227973500000000, 0.0150970800000000, 0.0049487300000000 ] - [ 0.0012083800000000, -0.0011072900000000, -0.0013607100000000 ] - [ -0.0001839200000000, -0.0001718000000000, -0.0009766100000000 ] - [ -0.0003573800000000, -0.0001736100000000, -0.0008477800000000 ] - [ 0.0005861100000000, 0.0044872800000000, 0.0008721400000000 ] - [ 0.0002176600000000, 0.0017418500000000, 0.0009067300000000 ] - [ 0.0001334800000000, -0.0001310200000000, 0.0017213100000000 ] - [ -0.0004818200000000, -0.0006725900000000, 0.0011045100000000 ] - [ -0.0005856900000000, -0.0030328400000000, -0.0034362200000000 ] - [ 0.0000703000000000, -0.0003575300000000, -0.0000060600000000 ] - [ 0.0049079800000000, 0.0107572700000000, -0.0116685400000000 ] - [ -0.0006407200000000, -0.0003296600000000, -0.0002496400000000 ] - [ 0.0018788700000000, -0.0004979200000000, 0.0006095500000000 ] - [ -0.0015421600000000, -0.0002978900000000, 0.0009003900000000 ] - [ -0.0003632200000000, 0.0034620300000000, 0.0014355400000000 ] - [ -0.0003106200000000, 0.0016117200000000, -0.0000361000000000 ] - [ -0.0013166100000000, 0.0000648200000000, -0.0014801200000000 ] - [ 0.0006514400000000, -0.0005754800000000, -0.0000514400000000 ] - [ 0.0018242200000000, -0.0027478300000000, -0.0008286100000000 ] - [ -0.0003652900000000, -0.0012268300000000, -0.0003645200000000 ] - [ -0.0008203300000000, 0.0034709400000000, -0.0000434200000000 ] - [ -0.0005528700000000, 0.0010942700000000, 0.0000663800000000 ] - [ -0.0038129000000000, 0.0172279200000000, 0.0151489400000000 ] - [ 0.0002646000000000, -0.0004625400000000, -0.0001070500000000 ] - [ -0.0001341800000000, -0.0030675300000000, 0.0000507400000000 ] - [ -0.0013842100000000, -0.0049606300000000, 0.0014141000000000 ] - [ -0.0008839100000000, -0.0000639300000000, 0.0022756600000000 ] - [ 0.0005535400000000, 0.0001128600000000, 0.0008533300000000 ] - [ 0.0005449100000000, 0.0053708600000000, -0.0052189300000000 ] - [ -0.0002856600000000, 0.0007589800000000, -0.0008060300000000 ] - [ -0.0005246800000000, 0.0052890000000000, 0.0002573700000000 ] - [ -0.0001438200000000, 0.0000997300000000, -0.0004307600000000 ] - [ 0.0065375100000000, 0.0090705700000000, 0.0099053100000000 ] - [ -0.0020521900000000, -0.0003175200000000, 0.0008352300000000 ] - [ 0.0003500400000000, -0.0057158100000000, -0.0006382700000000 ] - [ -0.0002748500000000, -0.0010037500000000, -0.0004842800000000 ] - [ 0.0004659700000000, 0.0021115500000000, -0.0000815000000000 ] - [ -0.0005115700000000, 0.0004612500000000, 0.0004444800000000 ] - [ 0.0006115600000000, 0.0009058800000000, 0.0003320200000000 ] - [ -0.0006459500000000, 0.0009172500000000, 0.0000633100000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004823000000000, -0.0030105000000000, 0.0008003300000000 ] - [ 0.0009583100000000, -0.0059401700000000, 0.0023001000000000 ] - [ 0.0039509400000000, -0.0279972400000000, 0.0063648500000000 ] - [ -0.0005173100000000, -0.0005163900000000, -0.0002847500000000 ] - [ 0.0043214100000000, 0.0064780700000000, 0.0038322300000000 ] - [ -0.0008582800000000, 0.0019258700000000, 0.0000594000000000 ] - [ -0.0015237200000000, 0.0032876900000000, -0.0012768000000000 ] - [ -0.0000055500000000, 0.0011760500000000, -0.0007153400000000 ] - [ 0.0026690600000000, -0.0039371400000000, -0.0023665000000000 ] - [ -0.0007777200000000, -0.0001834700000000, -0.0005828500000000 ] - [ 0.0041831600000000, -0.0306953500000000, -0.0138844400000000 ] - [ -0.0009182100000000, -0.0029228900000000, -0.0000605600000000 ] - [ 0.0020008100000000, 0.0024705200000000, -0.0009448000000000 ] - [ -0.0005093700000000, 0.0001126100000000, 0.0001446200000000 ] - [ 0.0009013500000000, 0.0027649000000000, 0.0003686300000000 ] - [ -0.0051827600000000, 0.0069823000000000, -0.0002039000000000 ] - [ -0.0167628000000000, -0.0176185600000000, 0.0034743600000000 ] - [ -0.0004964700000000, -0.0004792000000000, 0.0000922700000000 ] - [ 0.0004024300000000, 0.0000178600000000, 0.0002723800000000 ] - [ 0.0003453700000000, 0.0002156500000000, 0.0001811400000000 ] - [ 0.0013694400000000, 0.0015531800000000, -0.0005006300000000 ] - [ -0.0010279700000000, -0.0001112700000000, -0.0003259600000000 ] - [ 0.0002501900000000, 0.0000051300000000, -0.0000209800000000 ] - [ 0.0000771400000000, 0.0000195400000000, 0.0000835900000000 ] - [ -0.0023384000000000, -0.0044236900000000, 0.0010413000000000 ] - [ 0.0021331200000000, 0.0001990000000000, -0.0006281100000000 ] - [ -0.0000873500000000, -0.0005183100000000, -0.0000280800000000 ] - [ -0.0004422900000000, -0.0003486200000000, -0.0000139700000000 ] - [ 0.0004832300000000, 0.0012655400000000, -0.0000802700000000 ] - [ 0.0000537800000000, -0.0001416500000000, -0.0000313900000000 ] - [ -0.0005701200000000, 0.0003345900000000, 0.0001497000000000 ] - [ -0.0001704600000000, 0.0002072100000000, 0.0000377800000000 ] - [ -0.0000899100000000, 0.0003507600000000, 0.0002269600000000 ] - [ -0.0002746600000000, 0.0000654700000000, 0.0000752900000000 ] - [ 0.0013981900000000, 0.0029931600000000, 0.0007739400000000 ] - [ -0.0002812300000000, 0.0002404500000000, -0.0001280200000000 ] - [ -0.0001231800000000, -0.0008343300000000, 0.0002037200000000 ] - [ -0.0004635900000000, -0.0007161800000000, 0.0004105900000000 ] - [ 0.0000672300000000, 0.0034104100000000, 0.0015738700000000 ] - [ 0.0002371600000000, 0.0006746800000000, 0.0000078500000000 ] - [ 0.0002049400000000, 0.0004692600000000, -0.0002477600000000 ] - [ 0.0001207600000000, 0.0002156300000000, -0.0000964200000000 ] - [ 0.0005331400000000, -0.0005490200000000, -0.0003508000000000 ] - [ -0.0016927400000000, -0.0003337000000000, -0.0007548300000000 ] - [ 0.0001785100000000, 0.0007436800000000, 0.0002684900000000 ] - [ 0.0001111700000000, 0.0004471500000000, 0.0000814400000000 ] - [ -0.0015878800000000, 0.0135826700000000, 0.0102775000000000 ] - [ -0.0002788100000000, -0.0005436500000000, -0.0000415700000000 ] - [ 0.0013075000000000, -0.0014531300000000, 0.0002169500000000 ] - [ -0.0013997000000000, -0.0013338400000000, 0.0006681200000000 ] - [ -0.0003264000000000, 0.0013192900000000, 0.0003708500000000 ] - [ 0.0000908200000000, 0.0011681900000000, -0.0000841800000000 ] - [ -0.0000500100000000, 0.0008915500000000, -0.0040293100000000 ] - [ 0.0001022900000000, 0.0003553200000000, 0.0000620300000000 ] - [ 0.0007624700000000, 0.0027108200000000, -0.0016798700000000 ] - [ -0.0002381300000000, -0.0002932500000000, 0.0000713900000000 ] - [ -0.0016987900000000, 0.0031113400000000, -0.0005576200000000 ] - [ -0.0004543700000000, 0.0012393500000000, 0.0004311100000000 ] - [ 0.0006461100000000, -0.0031674800000000, 0.0029362800000000 ] - [ 0.0000689300000000, -0.0009255000000000, 0.0002020300000000 ] - [ -0.0005464000000000, 0.0005765900000000, -0.0006301600000000 ] - [ 0.0000197000000000, -0.0001795300000000, -0.0001676800000000 ] - [ 0.0003883200000000, 0.0002279000000000, -0.0002517100000000 ] - [ -0.0001210300000000, 0.0003981400000000, -0.0003264400000000 ] - [ -0.0093509000000000, 0.1055362400000000, 0.0086223400000000 ] - [ -0.0000012700000000, 0.0014189400000000, 0.0011155200000000 ] - [ 0.0000223700000000, 0.0000465000000000, 0.0005712700000000 ] - [ 0.0004816700000000, -0.0006150200000000, 0.0007983000000000 ] - [ -0.0018832100000000, -0.0019858400000000, -0.0004713500000000 ] - [ 0.0018927800000000, -0.0019822200000000, -0.0002198700000000 ] - [ -0.0000403600000000, -0.0003996100000000, -0.0011375200000000 ] - [ 0.0005173700000000, 0.0001434300000000, -0.0011430600000000 ] - [ 0.0236927400000000, -0.0167680700000000, -0.0070150700000000 ] - [ -0.0006171000000000, -0.0003386800000000, -0.0006307000000000 ] - [ -0.0004119500000000, 0.0016284100000000, -0.0010218800000000 ] - [ -0.0002226900000000, 0.0016279200000000, -0.0011565000000000 ] - [ -0.0000019800000000, -0.0030231600000000, 0.0011152900000000 ] - [ 0.0003664600000000, -0.0002879700000000, 0.0010890700000000 ] - [ -0.0007186700000000, -0.0013355200000000, 0.0002920600000000 ] - [ -0.0001049500000000, -0.0007862200000000, 0.0008925700000000 ] - [ 0.0011087900000000, 0.0037580500000000, 0.0033570400000000 ] - [ 0.0004636400000000, 0.0011245600000000, -0.0001330200000000 ] - [ -0.0055053500000000, -0.0116660200000000, 0.0117121000000000 ] - [ 0.0001148500000000, -0.0004291300000000, 0.0001215100000000 ] - [ -0.0013372700000000, -0.0002741000000000, -0.0004732900000000 ] - [ 0.0020545000000000, -0.0004814100000000, -0.0007661900000000 ] - [ -0.0001651300000000, -0.0026952500000000, -0.0013015600000000 ] - [ -0.0002226700000000, -0.0008440400000000, 0.0001674700000000 ] - [ 0.0007880900000000, -0.0008202900000000, 0.0016161700000000 ] - [ -0.0011837900000000, -0.0001713700000000, 0.0001813700000000 ] - [ -0.0012833400000000, 0.0035242600000000, 0.0009266600000000 ] - [ 0.0008998200000000, 0.0019876900000000, 0.0004959800000000 ] - [ 0.0002873700000000, -0.0026972100000000, -0.0000951500000000 ] - [ 0.0000216600000000, -0.0003291300000000, -0.0002002800000000 ] - [ 0.0042437300000000, -0.0176653500000000, -0.0149411600000000 ] - [ 0.0002668200000000, -0.0003075600000000, -0.0000328900000000 ] - [ 0.0003448500000000, 0.0021018500000000, 0.0008680700000000 ] - [ 0.0016612500000000, 0.0040074500000000, -0.0005559900000000 ] - [ 0.0006795000000000, 0.0010399200000000, -0.0013758300000000 ] - [ -0.0007529400000000, 0.0008565600000000, 0.0000476700000000 ] - [ -0.0003348000000000, -0.0043611900000000, 0.0042673100000000 ] - [ 0.0004808800000000, 0.0002057200000000, -0.0000973600000000 ] - [ 0.0003121000000000, -0.0062473500000000, -0.0011372000000000 ] - [ -0.0000539200000000, -0.0010671400000000, -0.0004702000000000 ] - [ -0.0068347100000000, -0.0081505600000000, -0.0109526100000000 ] - [ 0.0018601700000000, 0.0012901800000000, -0.0017398800000000 ] - [ -0.0001456300000000, 0.0047431700000000, -0.0003797100000000 ] - [ 0.0004852400000000, 0.0000409100000000, -0.0004209000000000 ] - [ -0.0006531400000000, -0.0030695300000000, 0.0009826900000000 ] - [ 0.0003059500000000, -0.0014245900000000, 0.0004568300000000 ] - [ -0.0004098300000000, 0.0000610400000000, 0.0005709800000000 ] - [ 0.0008439200000000, 0.0000472500000000, 0.0008355400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0021182700000000, -0.0024990000000000, -0.0037675200000000 ] - [ -0.0052621500000000, -0.0023980200000000, -0.0060698800000000 ] - [ -0.0004786900000000, -0.0066150400000000, 0.0298795600000000 ] - [ 0.0027142300000000, 0.0032137500000000, 0.0019983500000000 ] - [ -0.0025008900000000, -0.0012428700000000, -0.0036134400000000 ] - [ 0.0006451200000000, 0.0005568700000000, -0.0006865600000000 ] - [ -0.0015249700000000, -0.0001237800000000, 0.0013514200000000 ] - [ 0.0008460300000000, -0.0007762800000000, 0.0003323400000000 ] - [ 0.0063091300000000, 0.0047075900000000, -0.0056515400000000 ] - [ -0.0012448600000000, 0.0021693200000000, -0.0018307800000000 ] - [ -0.0012260200000000, 0.0131961900000000, 0.0389603400000000 ] - [ -0.0009051000000000, -0.0013618500000000, 0.0011543600000000 ] - [ 0.0008960900000000, -0.0003763400000000, -0.0022908700000000 ] - [ -0.0002330500000000, -0.0008081100000000, -0.0007854000000000 ] - [ -0.0006676600000000, 0.0005773800000000, 0.0017167600000000 ] - [ 0.0033549400000000, -0.0009196700000000, 0.0026468200000000 ] - [ -0.0736454600000000, -0.0056615600000000, 0.0438821200000000 ] - [ -0.0009497000000000, -0.0002568400000000, 0.0008655300000000 ] - [ -0.0000882600000000, 0.0003004800000000, -0.0014677100000000 ] - [ 0.0000113500000000, 0.0001692600000000, -0.0002737500000000 ] - [ 0.0003508600000000, 0.0007450900000000, 0.0008799400000000 ] - [ -0.0002297400000000, 0.0001329200000000, -0.0000038900000000 ] - [ 0.0003030600000000, -0.0002050200000000, -0.0002580200000000 ] - [ 0.0007124600000000, -0.0002090900000000, -0.0005531400000000 ] - [ 0.0005793900000000, 0.0007726700000000, -0.0008018600000000 ] - [ -0.0015428300000000, -0.0000195700000000, 0.0015316000000000 ] - [ -0.0034050900000000, -0.0003983900000000, -0.0022094800000000 ] - [ -0.0003894800000000, -0.0001735100000000, -0.0002143300000000 ] - [ 0.0001598700000000, -0.0003052400000000, 0.0007711200000000 ] - [ 0.0004821400000000, -0.0002209600000000, 0.0002697600000000 ] - [ -0.0002460700000000, 0.0004507300000000, -0.0006925000000000 ] - [ -0.0000067200000000, 0.0001793700000000, -0.0002652300000000 ] - [ 0.0018650800000000, 0.0029076200000000, -0.0013047200000000 ] - [ -0.0003182800000000, 0.0004262400000000, -0.0004396000000000 ] - [ 0.0004794200000000, 0.0005556800000000, 0.0021813200000000 ] - [ 0.0002604800000000, -0.0001079500000000, 0.0004199500000000 ] - [ -0.0003590400000000, -0.0003098600000000, -0.0005543200000000 ] - [ 0.0000409400000000, -0.0002503000000000, -0.0007665700000000 ] - [ 0.0002565200000000, -0.0003881700000000, -0.0001035900000000 ] - [ 0.0000598100000000, 0.0001651200000000, 0.0002533300000000 ] - [ 0.0000898100000000, 0.0001601100000000, -0.0007692500000000 ] - [ 0.0002613700000000, -0.0001041500000000, -0.0004566800000000 ] - [ 0.0010163000000000, 0.0014118200000000, 0.0013079000000000 ] - [ -0.0017234700000000, 0.0012610600000000, 0.0008492400000000 ] - [ 0.0000406700000000, 0.0002133300000000, -0.0009659200000000 ] - [ 0.0002177100000000, 0.0002740400000000, -0.0002292000000000 ] - [ 0.0004705500000000, -0.0085853800000000, 0.0031021800000000 ] - [ -0.0000987000000000, -0.0002987300000000, 0.0003211500000000 ] - [ -0.0009050500000000, -0.0016739300000000, -0.0000826300000000 ] - [ 0.0007558600000000, -0.0020060300000000, -0.0003532300000000 ] - [ -0.0000721400000000, 0.0002586400000000, -0.0001358500000000 ] - [ -0.0004278100000000, 0.0003982800000000, -0.0003043000000000 ] - [ 0.0001897600000000, 0.0040912200000000, -0.0015424400000000 ] - [ 0.0002088800000000, 0.0008281000000000, 0.0002719300000000 ] - [ 0.0000768900000000, 0.0010035300000000, -0.0006147700000000 ] - [ -0.0001600800000000, -0.0005647700000000, 0.0001362700000000 ] - [ 0.0020398200000000, -0.0013773800000000, 0.0010001500000000 ] - [ -0.0001428100000000, 0.0004445100000000, 0.0000361600000000 ] - [ 0.0009301900000000, -0.0047859800000000, -0.0026152600000000 ] - [ 0.0001796700000000, -0.0009556400000000, 0.0001093800000000 ] - [ -0.0002538400000000, -0.0004121300000000, 0.0002253400000000 ] - [ 0.0000620100000000, -0.0004144200000000, 0.0000478100000000 ] - [ 0.0005999300000000, 0.0019833700000000, -0.0010510500000000 ] - [ -0.0001893200000000, 0.0011967100000000, -0.0005412500000000 ] - [ 0.0870728200000000, -0.0051557600000000, -0.1703033400000000 ] - [ -0.0001382800000000, 0.0006125700000000, -0.0004383700000000 ] - [ 0.0000196100000000, -0.0011646200000000, 0.0052872200000000 ] - [ 0.0004729700000000, -0.0009293500000000, 0.0019793800000000 ] - [ -0.0008382500000000, -0.0015064100000000, -0.0024898300000000 ] - [ -0.0002132500000000, -0.0012580300000000, -0.0024887600000000 ] - [ 0.0002964700000000, 0.0005881000000000, 0.0000978800000000 ] - [ -0.0000626200000000, 0.0005834500000000, -0.0001609700000000 ] - [ -0.0042889100000000, 0.0052433200000000, -0.0050145600000000 ] - [ 0.0011763500000000, -0.0010899200000000, -0.0027722500000000 ] - [ 0.0014746600000000, 0.0005733300000000, 0.0016404300000000 ] - [ -0.0004087600000000, 0.0007061200000000, 0.0016328200000000 ] - [ 0.0001475600000000, 0.0006066700000000, -0.0012762800000000 ] - [ -0.0000016600000000, 0.0006377300000000, 0.0003917200000000 ] - [ -0.0003680100000000, -0.0014328400000000, 0.0039601700000000 ] - [ -0.0005546800000000, -0.0008350600000000, 0.0017116500000000 ] - [ 0.0015252600000000, -0.0030318200000000, 0.0167391100000000 ] - [ -0.0002767200000000, 0.0002446100000000, 0.0007803100000000 ] - [ -0.0031194600000000, -0.0100169100000000, 0.0032112100000000 ] - [ -0.0000442500000000, -0.0008598100000000, -0.0005543000000000 ] - [ 0.0012213400000000, 0.0005320900000000, 0.0005368900000000 ] - [ -0.0009799500000000, 0.0004568800000000, 0.0007799400000000 ] - [ -0.0008043000000000, 0.0007484300000000, 0.0001675400000000 ] - [ 0.0000503400000000, 0.0006797800000000, -0.0001194200000000 ] - [ 0.0013294300000000, -0.0017852800000000, 0.0006750700000000 ] - [ -0.0012404500000000, -0.0013075900000000, 0.0008495500000000 ] - [ -0.0084995500000000, 0.0007620600000000, 0.0059062200000000 ] - [ 0.0028988800000000, -0.0000144200000000, -0.0000232600000000 ] - [ -0.0003624400000000, 0.0012571100000000, 0.0013683600000000 ] - [ -0.0004976900000000, 0.0004404100000000, 0.0002744400000000 ] - [ -0.0025832000000000, 0.0119802900000000, 0.0043645900000000 ] - [ 0.0001343800000000, -0.0000890500000000, -0.0004655300000000 ] - [ 0.0054901900000000, -0.0013684500000000, 0.0003633700000000 ] - [ -0.0106699400000000, -0.0022632400000000, 0.0025813700000000 ] - [ -0.0013001500000000, 0.0019616500000000, 0.0024024100000000 ] - [ 0.0008086700000000, 0.0007920300000000, 0.0013261800000000 ] - [ 0.0001418300000000, -0.0030606400000000, 0.0008095200000000 ] - [ 0.0000537000000000, 0.0003584500000000, -0.0005808700000000 ] - [ -0.0006610000000000, -0.0002233500000000, 0.0008934400000000 ] - [ 0.0000234200000000, -0.0004124000000000, -0.0003213500000000 ] - [ 0.0051000000000000, 0.0133027200000000, 0.0054708800000000 ] - [ -0.0008607700000000, 0.0008792200000000, -0.0004717500000000 ] - [ -0.0011731600000000, -0.0026330500000000, 0.0268639800000000 ] - [ -0.0003500600000000, -0.0005598300000000, 0.0002464400000000 ] - [ 0.0006572000000000, -0.0000695300000000, -0.0002419000000000 ] - [ -0.0004688200000000, -0.0004871100000000, -0.0000097200000000 ] - [ -0.0004022800000000, -0.0003392600000000, 0.0011963100000000 ] - [ 0.0006862500000000, 0.0000017200000000, 0.0009884500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022557400000000, 0.0005658300000000, 0.0040287300000000 ] - [ 0.0052030700000000, 0.0004782500000000, 0.0063329000000000 ] - [ 0.0014194800000000, 0.0073887300000000, -0.0287021100000000 ] - [ -0.0026465300000000, -0.0012974400000000, -0.0017551600000000 ] - [ 0.0023975400000000, 0.0031963600000000, 0.0033798100000000 ] - [ -0.0007622900000000, 0.0013952600000000, 0.0004365200000000 ] - [ 0.0016514800000000, -0.0018261700000000, -0.0016210300000000 ] - [ -0.0007371900000000, -0.0011787200000000, -0.0005926700000000 ] - [ -0.0061376000000000, -0.0027534200000000, 0.0054581300000000 ] - [ 0.0013496000000000, -0.0002268500000000, 0.0016014400000000 ] - [ 0.0022300400000000, -0.0169403900000000, -0.0419474800000000 ] - [ 0.0007934200000000, -0.0005831400000000, -0.0014229800000000 ] - [ -0.0007909100000000, -0.0015827100000000, 0.0025466500000000 ] - [ 0.0003477300000000, -0.0011446500000000, 0.0010433000000000 ] - [ 0.0005507300000000, 0.0013712800000000, -0.0014648800000000 ] - [ -0.0034727800000000, 0.0028872300000000, -0.0023925400000000 ] - [ 0.0747236600000000, 0.0052240600000000, -0.0456104300000000 ] - [ 0.0003964800000000, -0.0001487800000000, -0.0007664400000000 ] - [ 0.0006455100000000, 0.0001157800000000, 0.0015716200000000 ] - [ 0.0005468600000000, 0.0002370300000000, 0.0003787100000000 ] - [ -0.0009025100000000, -0.0003424800000000, -0.0009893300000000 ] - [ -0.0003263500000000, 0.0002722200000000, -0.0001016100000000 ] - [ 0.0002490000000000, -0.0002009500000000, 0.0001563200000000 ] - [ -0.0001509700000000, -0.0001976900000000, 0.0004509900000000 ] - [ -0.0000145500000000, -0.0003345800000000, 0.0006977100000000 ] - [ 0.0021015600000000, 0.0004223400000000, -0.0016441900000000 ] - [ 0.0028229400000000, -0.0000086800000000, 0.0021079500000000 ] - [ -0.0001631400000000, -0.0002330000000000, 0.0001184500000000 ] - [ 0.0003914800000000, -0.0001022000000000, -0.0006699700000000 ] - [ 0.0000751400000000, -0.0001859200000000, -0.0001668900000000 ] - [ -0.0003046400000000, -0.0000490800000000, 0.0007975600000000 ] - [ -0.0005501400000000, 0.0002264200000000, 0.0003700700000000 ] - [ -0.0022397200000000, -0.0024849700000000, 0.0013224800000000 ] - [ -0.0000420300000000, 0.0000201800000000, 0.0004923000000000 ] - [ -0.0001241300000000, -0.0010186000000000, -0.0021344600000000 ] - [ 0.0000972100000000, -0.0003460900000000, -0.0003755700000000 ] - [ -0.0000026000000000, -0.0001425500000000, 0.0005093000000000 ] - [ -0.0003971900000000, -0.0002008300000000, 0.0007251100000000 ] - [ 0.0001001900000000, 0.0008317300000000, 0.0000534800000000 ] - [ 0.0002981500000000, 0.0002846800000000, -0.0003013900000000 ] - [ 0.0002665300000000, -0.0006106100000000, 0.0007271500000000 ] - [ 0.0000967700000000, -0.0003468500000000, 0.0004133000000000 ] - [ -0.0013967800000000, -0.0009796000000000, -0.0013589600000000 ] - [ 0.0013706300000000, -0.0008165200000000, -0.0009112800000000 ] - [ 0.0003165800000000, 0.0002415900000000, 0.0010122000000000 ] - [ 0.0001399000000000, 0.0001767800000000, 0.0002764300000000 ] - [ -0.0008303500000000, 0.0082093100000000, -0.0029308800000000 ] - [ -0.0002618600000000, -0.0001488400000000, -0.0002738500000000 ] - [ 0.0012151800000000, 0.0003798300000000, -0.0002392400000000 ] - [ -0.0004486800000000, 0.0007246600000000, 0.0000310400000000 ] - [ -0.0002315700000000, 0.0010510000000000, -0.0001955300000000 ] - [ 0.0001259900000000, 0.0009067500000000, -0.0000228200000000 ] - [ 0.0001150300000000, -0.0028164500000000, 0.0018718400000000 ] - [ 0.0000941000000000, 0.0004787000000000, 0.0000541200000000 ] - [ -0.0003805500000000, -0.0023091900000000, 0.0009435000000000 ] - [ -0.0001441300000000, -0.0007401000000000, 0.0001911200000000 ] - [ -0.0023534500000000, 0.0026717500000000, -0.0006769300000000 ] - [ -0.0001598400000000, 0.0008596000000000, 0.0002895500000000 ] - [ -0.0006155300000000, 0.0034312000000000, 0.0029576800000000 ] - [ 0.0001228200000000, -0.0003483900000000, 0.0002191500000000 ] - [ -0.0000491200000000, -0.0008961400000000, -0.0005505800000000 ] - [ -0.0003665400000000, -0.0008956600000000, -0.0003759500000000 ] - [ -0.0003004900000000, -0.0006901900000000, 0.0007278200000000 ] - [ 0.0004981300000000, 0.0001069000000000, 0.0002133900000000 ] - [ -0.0911448200000000, 0.0096795800000000, 0.1757595100000000 ] - [ -0.0004433200000000, 0.0008441700000000, 0.0024439800000000 ] - [ 0.0005583500000000, -0.0003114500000000, -0.0032968600000000 ] - [ 0.0001164400000000, -0.0005315600000000, 0.0000128100000000 ] - [ 0.0002519300000000, 0.0000574500000000, 0.0005019200000000 ] - [ -0.0003704700000000, -0.0002034000000000, 0.0005028100000000 ] - [ 0.0002947300000000, 0.0008707800000000, -0.0020992400000000 ] - [ 0.0006481900000000, 0.0008756900000000, -0.0018410500000000 ] - [ 0.0047826200000000, -0.0067185000000000, 0.0030909400000000 ] - [ -0.0005873500000000, -0.0003604400000000, 0.0007886400000000 ] - [ -0.0020368800000000, 0.0008828400000000, -0.0036485700000000 ] - [ -0.0002008000000000, 0.0007524100000000, -0.0036556600000000 ] - [ 0.0004370700000000, 0.0008511300000000, 0.0032779300000000 ] - [ 0.0005886700000000, 0.0008205500000000, 0.0016069600000000 ] - [ -0.0002193700000000, -0.0000032200000000, -0.0019757000000000 ] - [ -0.0000293600000000, -0.0006227700000000, 0.0002811700000000 ] - [ -0.0010431600000000, 0.0038312000000000, -0.0171612500000000 ] - [ 0.0008166000000000, 0.0005233400000000, -0.0009172000000000 ] - [ 0.0025735400000000, 0.0092069900000000, -0.0033658200000000 ] - [ -0.0004822500000000, 0.0000993200000000, 0.0004263200000000 ] - [ -0.0006910500000000, -0.0012986900000000, -0.0004139100000000 ] - [ 0.0015122300000000, -0.0012349100000000, -0.0006615300000000 ] - [ 0.0002774600000000, 0.0000212200000000, -0.0000286000000000 ] - [ -0.0005822600000000, 0.0000849200000000, 0.0002543100000000 ] - [ -0.0018566400000000, 0.0010170400000000, -0.0005543700000000 ] - [ 0.0007149100000000, 0.0005572000000000, -0.0007310900000000 ] - [ 0.0091470900000000, 0.0000097100000000, -0.0058612000000000 ] - [ -0.0023888500000000, 0.0007806200000000, 0.0001628400000000 ] - [ -0.0001682100000000, -0.0004933100000000, -0.0015033300000000 ] - [ -0.0000308200000000, 0.0003249900000000, -0.0004061300000000 ] - [ 0.0030895000000000, -0.0126743100000000, -0.0045339100000000 ] - [ 0.0003997500000000, -0.0006820500000000, 0.0003291600000000 ] - [ -0.0053300800000000, 0.0004109700000000, 0.0005147700000000 ] - [ 0.0109175700000000, 0.0013177500000000, -0.0017582800000000 ] - [ 0.0011095700000000, -0.0010152600000000, -0.0015027400000000 ] - [ -0.0010108100000000, 0.0001681300000000, -0.0004228500000000 ] - [ 0.0000528000000000, 0.0040577800000000, -0.0017099400000000 ] - [ 0.0001466000000000, 0.0006052500000000, -0.0003191700000000 ] - [ 0.0004580800000000, -0.0007473000000000, -0.0017957300000000 ] - [ -0.0002199700000000, -0.0005524400000000, -0.0005833700000000 ] - [ -0.0053569000000000, -0.0124539400000000, -0.0063863400000000 ] - [ 0.0006615600000000, 0.0000788100000000, -0.0004207300000000 ] - [ 0.0013616300000000, 0.0016373400000000, -0.0272281200000000 ] - [ 0.0005575000000000, -0.0004014900000000, -0.0011614300000000 ] - [ -0.0008567200000000, -0.0008930000000000, 0.0011443500000000 ] - [ 0.0002708900000000, -0.0004760800000000, 0.0009114600000000 ] - [ 0.0006057000000000, 0.0013131800000000, -0.0002936400000000 ] - [ -0.0004938900000000, 0.0009667100000000, -0.0000848300000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0081493200000000, 0.0019507800000000, 0.0034599200000000 ] - [ 0.0447366700000000, 0.0176956900000000, 0.0092317200000000 ] - [ 0.0014077100000000, 0.0013811400000000, -0.0008720700000000 ] - [ -0.0016554500000000, 0.0007560300000000, 0.0003160100000000 ] - [ 0.0005614900000000, 0.0003043000000000, 0.0015317600000000 ] - [ -0.0015875600000000, 0.0012091700000000, -0.0002574100000000 ] - [ 0.0040696000000000, -0.0004986500000000, 0.0008109400000000 ] - [ -0.0026598400000000, -0.0016991900000000, -0.0004556200000000 ] - [ 0.0033983500000000, -0.0008160500000000, -0.0041019700000000 ] - [ -0.0024975300000000, 0.0017739000000000, 0.0011123600000000 ] - [ 0.0325140600000000, -0.0067048900000000, 0.0066437800000000 ] - [ -0.0076929000000000, -0.0044546900000000, 0.0003115700000000 ] - [ 0.0011526400000000, -0.0033050400000000, 0.0006198600000000 ] - [ -0.0026390000000000, -0.0002223300000000, 0.0000046400000000 ] - [ -0.0014369500000000, 0.0003661100000000, -0.0007056600000000 ] - [ 0.0015193500000000, 0.0016117200000000, 0.0005292400000000 ] - [ 0.0010806200000000, -0.0001849600000000, 0.0008908300000000 ] - [ -0.0013460500000000, -0.0000615800000000, -0.0005271700000000 ] - [ 0.0036972300000000, 0.0008170700000000, 0.0013320500000000 ] - [ -0.0009053700000000, 0.0000437000000000, -0.0004303500000000 ] - [ -0.0001658600000000, -0.0002726300000000, -0.0004873800000000 ] - [ -0.0008982200000000, 0.0006067900000000, 0.0000700600000000 ] - [ -0.0000948100000000, -0.0001509700000000, 0.0002081800000000 ] - [ 0.0006106700000000, -0.0002351900000000, -0.0002786400000000 ] - [ -0.0002923500000000, 0.0006886500000000, -0.0005193200000000 ] - [ -0.0001238900000000, -0.0002197700000000, 0.0005655300000000 ] - [ 0.0000774900000000, -0.0000034000000000, 0.0021663600000000 ] - [ -0.0031997500000000, 0.0001555300000000, 0.0010789900000000 ] - [ 0.0006976700000000, -0.0004079300000000, -0.0000301500000000 ] - [ -0.0001659300000000, -0.0001856400000000, -0.0000232200000000 ] - [ 0.0015611900000000, 0.0016886400000000, -0.0010520200000000 ] - [ -0.0012181100000000, 0.0001402900000000, 0.0004745200000000 ] - [ 0.0768920900000000, 0.0808947600000000, -0.0985394200000000 ] - [ -0.0008267600000000, 0.0002641300000000, -0.0000309800000000 ] - [ 0.0003809500000000, -0.0005138600000000, 0.0003275100000000 ] - [ -0.0000595700000000, -0.0002921400000000, -0.0001296100000000 ] - [ -0.0003674200000000, -0.0006907700000000, 0.0004756100000000 ] - [ -0.0002885100000000, 0.0014233800000000, -0.0011507000000000 ] - [ 0.0003884700000000, 0.0004022500000000, -0.0003022900000000 ] - [ -0.0000301600000000, -0.0001473600000000, -0.0000065900000000 ] - [ 0.0003828700000000, -0.0001431100000000, 0.0003768600000000 ] - [ -0.0000641100000000, -0.0005368400000000, -0.0001119600000000 ] - [ 0.0016734300000000, -0.0029900600000000, -0.0019799200000000 ] - [ -0.0001732100000000, 0.0024249300000000, 0.0028309700000000 ] - [ 0.0006005700000000, -0.0006331500000000, 0.0003941800000000 ] - [ -0.0001537100000000, 0.0003071800000000, 0.0000775100000000 ] - [ 0.0001362400000000, -0.0003321300000000, -0.0003016200000000 ] - [ -0.0005157600000000, -0.0000069700000000, 0.0000961800000000 ] - [ 0.0001209200000000, -0.0006497700000000, -0.0002506300000000 ] - [ 0.0001763100000000, -0.0003688400000000, -0.0003691400000000 ] - [ 0.0016227400000000, 0.0021561800000000, -0.0014545300000000 ] - [ -0.0001130100000000, 0.0001008800000000, -0.0000557500000000 ] - [ 0.0062354300000000, -0.0053371300000000, -0.0030046300000000 ] - [ -0.0008362400000000, 0.0007365600000000, 0.0000665200000000 ] - [ -0.0000612400000000, -0.0009263400000000, -0.0001279800000000 ] - [ -0.0003239600000000, -0.0007361000000000, 0.0002415200000000 ] - [ 0.0009904400000000, -0.0001540400000000, -0.0018984900000000 ] - [ -0.0003809000000000, 0.0008433800000000, 0.0002675100000000 ] - [ 0.0006264800000000, -0.0005803300000000, 0.0000848400000000 ] - [ -0.0002281400000000, -0.0003578600000000, 0.0000718800000000 ] - [ -0.0001323300000000, -0.0005411100000000, -0.0001738700000000 ] - [ -0.0001859200000000, -0.0010435200000000, -0.0002352800000000 ] - [ -0.0012672100000000, -0.0019324800000000, 0.0009262500000000 ] - [ -0.0016318600000000, 0.0035706800000000, -0.0004332700000000 ] - [ -0.0035398400000000, -0.0001145500000000, 0.0022542400000000 ] - [ 0.0022257800000000, 0.0005263400000000, 0.0004582900000000 ] - [ -0.0024988100000000, 0.0044980600000000, 0.0038546900000000 ] - [ 0.0022315700000000, -0.0011046100000000, 0.0007782300000000 ] - [ 0.0005693500000000, 0.0010828200000000, 0.0002485200000000 ] - [ -0.0009424400000000, -0.0023274500000000, -0.0019536600000000 ] - [ 0.0001950900000000, 0.0008135800000000, -0.0015373800000000 ] - [ 0.0007488800000000, 0.0007695000000000, -0.0006830000000000 ] - [ -0.0004566300000000, -0.0017752500000000, 0.0005959800000000 ] - [ 0.0014738800000000, 0.0001883100000000, -0.0019742300000000 ] - [ 0.0016758200000000, 0.0000877100000000, -0.0036535600000000 ] - [ 0.0097413700000000, 0.0022658700000000, 0.0077521100000000 ] - [ -0.0007354600000000, 0.0012746500000000, 0.0010949000000000 ] - [ 0.0012125100000000, 0.0010099200000000, 0.0012321600000000 ] - [ -0.0034539900000000, 0.0032414500000000, -0.0017986200000000 ] - [ 0.0010457900000000, -0.0007207500000000, 0.0008652800000000 ] - [ -0.2065664300000000, -0.1081417200000000, 0.0744425200000000 ] - [ 0.0046305900000000, 0.0007056100000000, 0.0000877200000000 ] - [ -0.0012869100000000, -0.0004303600000000, 0.0003304900000000 ] - [ 0.0006736700000000, -0.0001144200000000, -0.0001535700000000 ] - [ 0.0004397600000000, -0.0000128600000000, -0.0003729600000000 ] - [ 0.0004479200000000, -0.0015489200000000, 0.0008400700000000 ] - [ -0.0000574500000000, -0.0004594000000000, 0.0006571600000000 ] - [ 0.0000088600000000, 0.0005312600000000, -0.0001952000000000 ] - [ -0.0004193200000000, -0.0006483800000000, -0.0003150200000000 ] - [ 0.0002129000000000, 0.0005696500000000, 0.0007901600000000 ] - [ 0.0221595600000000, 0.0021282200000000, 0.0103336900000000 ] - [ 0.0217648300000000, 0.0031931500000000, -0.0090485900000000 ] - [ -0.0020580900000000, 0.0021970700000000, -0.0000980000000000 ] - [ 0.0008959700000000, 0.0002076200000000, -0.0002234100000000 ] - [ -0.0006725200000000, -0.0003042000000000, -0.0002124200000000 ] - [ 0.0012092000000000, -0.0006675500000000, 0.0001470600000000 ] - [ 0.0007437800000000, -0.0006883300000000, 0.0007101900000000 ] - [ -0.0005926100000000, -0.0004503800000000, 0.0012919600000000 ] - [ 0.0032566100000000, -0.0117241400000000, 0.0002285700000000 ] - [ 0.0023302200000000, 0.0027013500000000, 0.0007545000000000 ] - [ -0.0038143400000000, 0.0067767500000000, 0.0014777800000000 ] - [ 0.0018140200000000, 0.0001718000000000, -0.0004806000000000 ] - [ -0.0010009400000000, 0.0001927200000000, -0.0006014200000000 ] - [ 0.0006009000000000, -0.0004963700000000, -0.0004977900000000 ] - [ -0.0020753100000000, 0.0135103500000000, -0.0055305100000000 ] - [ 0.0023852100000000, -0.0003305200000000, -0.0001649600000000 ] - [ -0.0021589100000000, -0.0009408600000000, -0.0007198000000000 ] - [ 0.0026357900000000, -0.0002562200000000, 0.0000991500000000 ] - [ -0.0004534800000000, -0.0002999700000000, 0.0005292900000000 ] - [ 0.0002854500000000, -0.0005236100000000, 0.0004942000000000 ] - [ 0.0014082400000000, 0.0022430000000000, 0.0000202800000000 ] - [ 0.0008172100000000, -0.0027830100000000, 0.0005474500000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0080223900000000, -0.0038661600000000, -0.0031888900000000 ] - [ -0.0474110700000000, -0.0219644300000000, -0.0094935100000000 ] - [ -0.0012735500000000, 0.0005543300000000, 0.0011325200000000 ] - [ 0.0017640900000000, 0.0012004600000000, -0.0000646200000000 ] - [ -0.0006436900000000, 0.0016618100000000, -0.0018399100000000 ] - [ 0.0014755100000000, 0.0007334800000000, 0.0000033300000000 ] - [ -0.0040017900000000, -0.0014371700000000, -0.0010622700000000 ] - [ 0.0027840500000000, -0.0002538200000000, 0.0001998100000000 ] - [ -0.0033172100000000, 0.0027852500000000, 0.0038483400000000 ] - [ 0.0026168300000000, 0.0001851800000000, -0.0013597400000000 ] - [ -0.0324183100000000, 0.0040672500000000, -0.0061543400000000 ] - [ 0.0075932000000000, 0.0025305200000000, -0.0005687400000000 ] - [ -0.0009928800000000, 0.0013872200000000, -0.0003499000000000 ] - [ 0.0027470000000000, -0.0017299100000000, 0.0002543500000000 ] - [ 0.0013331700000000, 0.0015803900000000, 0.0009570100000000 ] - [ -0.0016522300000000, 0.0003330600000000, -0.0002781100000000 ] - [ -0.0016517800000000, -0.0002242300000000, -0.0007922000000000 ] - [ 0.0007908800000000, -0.0003447400000000, 0.0006268300000000 ] - [ -0.0031210400000000, -0.0004194500000000, -0.0012299900000000 ] - [ 0.0014676800000000, 0.0003648000000000, 0.0005371700000000 ] - [ -0.0003670300000000, 0.0006745800000000, 0.0003912200000000 ] - [ 0.0003443600000000, -0.0002033600000000, -0.0001754900000000 ] - [ 0.0006544200000000, -0.0002582400000000, -0.0003130900000000 ] - [ -0.0000554400000000, -0.0001722200000000, 0.0001757200000000 ] - [ 0.0008484500000000, -0.0002776100000000, 0.0004135800000000 ] - [ 0.0006695200000000, 0.0006287800000000, -0.0006662600000000 ] - [ -0.0006279700000000, -0.0003997400000000, -0.0022458300000000 ] - [ 0.0026411200000000, -0.0005657300000000, -0.0011997100000000 ] - [ -0.0001448200000000, 0.0000046000000000, 0.0001356200000000 ] - [ 0.0007250800000000, -0.0002212800000000, 0.0001271400000000 ] - [ -0.0021533300000000, -0.0012787800000000, 0.0011625200000000 ] - [ 0.0006653500000000, 0.0002650600000000, -0.0003705400000000 ] - [ -0.0795698500000000, -0.0794040600000000, 0.0972877000000000 ] - [ 0.0004661900000000, 0.0001749100000000, 0.0000889900000000 ] - [ -0.0000202300000000, 0.0000702700000000, -0.0002747200000000 ] - [ 0.0004196100000000, -0.0001564200000000, 0.0001777700000000 ] - [ 0.0000097800000000, 0.0002371100000000, -0.0005249200000000 ] - [ -0.0000746500000000, -0.0018823000000000, 0.0011046100000000 ] - [ -0.0000275400000000, 0.0000490600000000, 0.0002521000000000 ] - [ 0.0003888800000000, 0.0005988400000000, -0.0000423600000000 ] - [ -0.0000218500000000, -0.0003005800000000, -0.0004272700000000 ] - [ 0.0004235800000000, 0.0000916000000000, 0.0000608900000000 ] - [ -0.0019933000000000, 0.0034142900000000, 0.0019346400000000 ] - [ -0.0001967700000000, -0.0019938800000000, -0.0028973300000000 ] - [ -0.0002420900000000, 0.0010815400000000, -0.0003408200000000 ] - [ 0.0005152200000000, 0.0001434800000000, -0.0000264000000000 ] - [ -0.0004952200000000, -0.0001148200000000, 0.0003559600000000 ] - [ 0.0001546300000000, -0.0004435000000000, -0.0000457400000000 ] - [ 0.0001848100000000, -0.0006549000000000, -0.0000762300000000 ] - [ 0.0001258400000000, -0.0009407200000000, 0.0000436400000000 ] - [ -0.0019187900000000, -0.0008597200000000, 0.0011277200000000 ] - [ -0.0001931400000000, 0.0012042600000000, -0.0002706600000000 ] - [ -0.0058360000000000, 0.0067097900000000, 0.0033729000000000 ] - [ 0.0011409400000000, 0.0005623600000000, 0.0002605400000000 ] - [ -0.0002392000000000, -0.0003694800000000, 0.0004532100000000 ] - [ 0.0000221300000000, -0.0005609100000000, 0.0000834000000000 ] - [ -0.0012986600000000, 0.0014336300000000, 0.0022419700000000 ] - [ 0.0000797100000000, 0.0004608900000000, 0.0000588900000000 ] - [ -0.0003251700000000, -0.0007263800000000, 0.0002417600000000 ] - [ 0.0005321900000000, -0.0009492100000000, 0.0002558500000000 ] - [ -0.0001697600000000, -0.0007609900000000, -0.0001523700000000 ] - [ -0.0001185100000000, -0.0002574700000000, -0.0000907100000000 ] - [ 0.0015646800000000, 0.0032123700000000, -0.0012472900000000 ] - [ 0.0019404700000000, -0.0022865300000000, 0.0001064300000000 ] - [ 0.0029529200000000, 0.0015840200000000, -0.0003122500000000 ] - [ -0.0028153000000000, 0.0009213700000000, 0.0015524400000000 ] - [ 0.0031162800000000, -0.0059160800000000, -0.0018389500000000 ] - [ -0.0016556200000000, -0.0003520400000000, 0.0012160600000000 ] - [ -0.0011718800000000, -0.0025168600000000, -0.0022433300000000 ] - [ 0.0003679500000000, 0.0008894200000000, -0.0000406300000000 ] - [ 0.0003685400000000, 0.0006189200000000, -0.0004568900000000 ] - [ -0.0001625200000000, 0.0006810400000000, -0.0013165800000000 ] - [ 0.0010336600000000, 0.0003244600000000, -0.0025892200000000 ] - [ -0.0008806400000000, -0.0016470300000000, -0.0000184600000000 ] - [ -0.0022482300000000, 0.0013577900000000, 0.0016328300000000 ] - [ -0.0104378300000000, -0.0008424500000000, -0.0098956200000000 ] - [ 0.0013270100000000, 0.0001674100000000, 0.0009011100000000 ] - [ -0.0006339200000000, 0.0004374600000000, 0.0007665500000000 ] - [ 0.0028360400000000, -0.0048162300000000, 0.0038739000000000 ] - [ -0.0016298000000000, -0.0007239800000000, 0.0011303100000000 ] - [ 0.2117299500000000, 0.1112803100000000, -0.0738748000000000 ] - [ -0.0040988400000000, 0.0000599500000000, -0.0002384600000000 ] - [ 0.0007568600000000, -0.0003302000000000, -0.0004675000000000 ] - [ -0.0012039300000000, -0.0006481600000000, 0.0000239400000000 ] - [ 0.0000779900000000, -0.0007399700000000, 0.0005138800000000 ] - [ 0.0000855600000000, 0.0007989200000000, -0.0007130300000000 ] - [ -0.0004845300000000, 0.0012068500000000, -0.0005166000000000 ] - [ -0.0005338000000000, 0.0002245900000000, 0.0003325000000000 ] - [ -0.0001181000000000, -0.0001171600000000, 0.0004505400000000 ] - [ -0.0007380600000000, -0.0013372800000000, -0.0006535200000000 ] - [ -0.0212207200000000, -0.0013577700000000, -0.0099732100000000 ] - [ -0.0216173400000000, -0.0024628200000000, 0.0093714100000000 ] - [ 0.0015370200000000, -0.0014580400000000, -0.0000499700000000 ] - [ -0.0014284700000000, 0.0005482000000000, 0.0000873700000000 ] - [ 0.0012086300000000, -0.0004556400000000, 0.0000772600000000 ] - [ -0.0006797000000000, -0.0000885700000000, -0.0002877000000000 ] - [ -0.0005561500000000, -0.0002870200000000, 0.0001960500000000 ] - [ 0.0008003100000000, -0.0005192900000000, -0.0003922200000000 ] - [ -0.0034441800000000, 0.0125919200000000, 0.0006756300000000 ] - [ -0.0025298300000000, -0.0017456000000000, 0.0001466300000000 ] - [ 0.0039591500000000, -0.0058806700000000, -0.0024089800000000 ] - [ -0.0016172200000000, 0.0008069600000000, -0.0004226900000000 ] - [ 0.0008112900000000, -0.0011841500000000, -0.0002872800000000 ] - [ -0.0008047300000000, -0.0004792000000000, -0.0004038000000000 ] - [ 0.0019503700000000, -0.0126697800000000, 0.0046576000000000 ] - [ -0.0025860600000000, 0.0012938100000000, -0.0007348200000000 ] - [ 0.0023527100000000, -0.0000289500000000, -0.0001848400000000 ] - [ -0.0024433500000000, -0.0007171600000000, -0.0010078300000000 ] - [ 0.0002508700000000, -0.0006742400000000, 0.0003779500000000 ] - [ -0.0004806100000000, -0.0004510400000000, 0.0004084300000000 ] - [ -0.0012258600000000, -0.0012557600000000, 0.0008817300000000 ] - [ -0.0006147600000000, 0.0037873700000000, 0.0003508800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0028417000000000, 0.0027825400000000, 0.0005442300000000 ] - [ 0.0202589800000000, 0.0341982600000000, 0.0021929800000000 ] - [ 0.0009653000000000, 0.0015647900000000, 0.0011574900000000 ] - [ -0.0006416100000000, 0.0018652600000000, 0.0007693900000000 ] - [ -0.0024212000000000, -0.0023278500000000, 0.0061371500000000 ] - [ 0.0000524400000000, 0.0004457800000000, 0.0001100800000000 ] - [ 0.0061898300000000, -0.0087133900000000, -0.0016525900000000 ] - [ -0.0010488300000000, -0.0027894100000000, -0.0004311600000000 ] - [ -0.0017405500000000, 0.0042141400000000, -0.0039825700000000 ] - [ 0.0001807000000000, 0.0015582600000000, -0.0005107500000000 ] - [ -0.0081663800000000, 0.0299359900000000, -0.0146016100000000 ] - [ -0.0011992800000000, 0.0005898900000000, 0.0000925200000000 ] - [ -0.0052471500000000, -0.0104778000000000, 0.0011859600000000 ] - [ 0.0019646200000000, -0.0033481100000000, 0.0000322800000000 ] - [ -0.0008661900000000, 0.0000467000000000, -0.0002339000000000 ] - [ 0.0006842300000000, 0.0000964400000000, -0.0002328800000000 ] - [ -0.0005868800000000, 0.0006038200000000, 0.0008409400000000 ] - [ -0.0003349500000000, -0.0000389800000000, 0.0000100800000000 ] - [ 0.0024424200000000, -0.0022718000000000, -0.0016805800000000 ] - [ -0.0001884000000000, 0.0001381800000000, -0.0000756800000000 ] - [ -0.0031450800000000, 0.0005569000000000, -0.0017155000000000 ] - [ -0.0000440900000000, 0.0003032800000000, 0.0001159100000000 ] - [ 0.0000079000000000, -0.0001203300000000, 0.0001055100000000 ] - [ 0.0004756600000000, -0.0008904700000000, -0.0000554800000000 ] - [ 0.0005922300000000, 0.0002246100000000, -0.0001310500000000 ] - [ -0.0031401600000000, 0.0002448100000000, 0.0017627600000000 ] - [ 0.0000737300000000, 0.0008258400000000, -0.0003309700000000 ] - [ -0.0005817500000000, -0.0006325800000000, -0.0001574500000000 ] - [ 0.0002856400000000, -0.0011033700000000, -0.0004630900000000 ] - [ 0.0002653300000000, -0.0003478200000000, 0.0000656200000000 ] - [ 0.0027616900000000, -0.0022463100000000, 0.0008850800000000 ] - [ -0.0008376400000000, 0.0002831100000000, 0.0002609900000000 ] - [ 0.0865384700000000, 0.1333869100000000, -0.1733355700000000 ] - [ -0.0001449300000000, 0.0006636100000000, -0.0000825800000000 ] - [ 0.0000511900000000, -0.0016038500000000, 0.0006970600000000 ] - [ 0.0001555200000000, -0.0006234400000000, 0.0000055400000000 ] - [ -0.0006705600000000, 0.0005254400000000, 0.0000193600000000 ] - [ 0.0002473700000000, 0.0005723000000000, 0.0002614700000000 ] - [ 0.0003423000000000, -0.0010943000000000, -0.0000309500000000 ] - [ -0.0000167300000000, -0.0005055900000000, -0.0001357300000000 ] - [ 0.0004033300000000, -0.0013442300000000, -0.0001668400000000 ] - [ -0.0001886900000000, -0.0008495000000000, -0.0000640400000000 ] - [ -0.0005445100000000, 0.0007906200000000, 0.0002122100000000 ] - [ 0.0004596700000000, 0.0018697400000000, -0.0003843400000000 ] - [ 0.0005370700000000, -0.0026633800000000, 0.0009280700000000 ] - [ 0.0002301700000000, -0.0003053200000000, 0.0000868600000000 ] - [ -0.0004016400000000, 0.0013197400000000, -0.0004071000000000 ] - [ -0.0002137000000000, 0.0001760500000000, 0.0000875800000000 ] - [ 0.0000897300000000, 0.0000480500000000, -0.0000833900000000 ] - [ 0.0001455700000000, 0.0000134100000000, -0.0001265100000000 ] - [ -0.0016801600000000, -0.0022570900000000, 0.0011235900000000 ] - [ -0.0006218500000000, -0.0004254200000000, -0.0000801700000000 ] - [ -0.0047783900000000, -0.0116097200000000, -0.0111634500000000 ] - [ 0.0000912600000000, 0.0012073600000000, 0.0001929200000000 ] - [ -0.0003853400000000, -0.0019854800000000, -0.0004401000000000 ] - [ -0.0001838100000000, -0.0010674400000000, 0.0002050200000000 ] - [ 0.0022809700000000, -0.0031113300000000, -0.0037667700000000 ] - [ -0.0000364000000000, 0.0000534700000000, 0.0001567900000000 ] - [ -0.0000155800000000, 0.0007210200000000, 0.0009092800000000 ] - [ 0.0001261800000000, -0.0002715700000000, 0.0001334200000000 ] - [ -0.0001594800000000, -0.0013524300000000, -0.0001183300000000 ] - [ -0.0002136600000000, -0.0012551800000000, -0.0001802400000000 ] - [ -0.0008657500000000, 0.0015670100000000, -0.0002925500000000 ] - [ 0.0034577400000000, 0.0019665100000000, -0.0008704500000000 ] - [ -0.0015799000000000, -0.0026458500000000, -0.0024734100000000 ] - [ 0.0000729300000000, -0.0000153800000000, 0.0008563700000000 ] - [ 0.0039392700000000, 0.0104277700000000, 0.0105414800000000 ] - [ -0.0000598700000000, -0.0006725700000000, 0.0014773900000000 ] - [ 0.0017680500000000, -0.0006389500000000, -0.0001492400000000 ] - [ -0.0016268400000000, -0.0008451800000000, -0.0000815100000000 ] - [ 0.0022133200000000, 0.0038027400000000, -0.0013634100000000 ] - [ 0.0001585500000000, 0.0019555300000000, -0.0012986700000000 ] - [ -0.0012067600000000, -0.0002736600000000, -0.0023969300000000 ] - [ 0.0027004200000000, -0.0009187800000000, -0.0019302300000000 ] - [ -0.0004277300000000, -0.0008809400000000, -0.0005982100000000 ] - [ -0.0000542400000000, -0.0024095100000000, -0.0013494800000000 ] - [ -0.0005216200000000, 0.0038148300000000, 0.0018877800000000 ] - [ 0.0005795900000000, 0.0014381200000000, 0.0010574800000000 ] - [ 0.0035087000000000, 0.0167542700000000, -0.0113796400000000 ] - [ -0.0003176300000000, -0.0008059800000000, 0.0007013400000000 ] - [ -0.1109873100000000, -0.2531625900000000, 0.2115062000000000 ] - [ 0.0005914900000000, -0.0004696100000000, 0.0000092900000000 ] - [ -0.0003138400000000, 0.0004861700000000, 0.0000995400000000 ] - [ 0.0000029100000000, -0.0000758300000000, -0.0001539700000000 ] - [ 0.0014383400000000, -0.0008691300000000, -0.0007313600000000 ] - [ -0.0000985100000000, -0.0008712700000000, -0.0000445100000000 ] - [ 0.0005771200000000, 0.0042160800000000, -0.0004406600000000 ] - [ -0.0004228300000000, 0.0027867500000000, 0.0006134500000000 ] - [ -0.0005317300000000, 0.0002702400000000, 0.0000947100000000 ] - [ 0.0006878400000000, -0.0001057700000000, 0.0005709500000000 ] - [ 0.0030382400000000, -0.0050935100000000, 0.0000712000000000 ] - [ 0.0020790300000000, -0.0050542500000000, 0.0004176800000000 ] - [ -0.0020950800000000, 0.0078369400000000, -0.0005154900000000 ] - [ -0.0000934200000000, 0.0013148800000000, -0.0001109100000000 ] - [ 0.0001898800000000, -0.0014220300000000, -0.0007524500000000 ] - [ 0.0005566400000000, -0.0006807200000000, -0.0000387600000000 ] - [ -0.0001964400000000, -0.0012321900000000, 0.0003905200000000 ] - [ 0.0003319400000000, -0.0013145700000000, 0.0002796700000000 ] - [ -0.0091650900000000, 0.0101121100000000, 0.0001717000000000 ] - [ 0.0022599100000000, 0.0005922200000000, 0.0006236500000000 ] - [ 0.0045043000000000, 0.0235223100000000, 0.0082492600000000 ] - [ -0.0000899800000000, 0.0005283200000000, -0.0002842900000000 ] - [ -0.0010521800000000, 0.0021167800000000, -0.0010893600000000 ] - [ 0.0001868300000000, -0.0000529500000000, -0.0005519300000000 ] - [ 0.0090354700000000, 0.0296068200000000, -0.0160649900000000 ] - [ -0.0005702800000000, 0.0001675600000000, -0.0007451200000000 ] - [ -0.0002419800000000, -0.0025085900000000, -0.0001373300000000 ] - [ 0.0001765800000000, -0.0009366200000000, -0.0004602800000000 ] - [ 0.0000589600000000, 0.0004502000000000, 0.0003330900000000 ] - [ -0.0003145900000000, 0.0002077100000000, 0.0004301800000000 ] - [ 0.0025205100000000, 0.0007166400000000, 0.0005807500000000 ] - [ -0.0050965700000000, 0.0031051200000000, 0.0008746000000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029475200000000, -0.0047675500000000, -0.0002998000000000 ] - [ -0.0219235700000000, -0.0369299600000000, -0.0021183600000000 ] - [ -0.0008388400000000, 0.0003462900000000, -0.0008981600000000 ] - [ 0.0007528900000000, 0.0000676200000000, -0.0005178000000000 ] - [ 0.0023177900000000, 0.0042895200000000, -0.0064142200000000 ] - [ -0.0001621200000000, 0.0015093200000000, -0.0003627400000000 ] - [ -0.0059917100000000, 0.0067360400000000, 0.0013862100000000 ] - [ 0.0011449400000000, 0.0008438100000000, 0.0001745700000000 ] - [ 0.0018554000000000, -0.0023114800000000, 0.0037175900000000 ] - [ -0.0000673100000000, 0.0003770900000000, 0.0002564500000000 ] - [ 0.0088979500000000, -0.0326267000000000, 0.0155129400000000 ] - [ 0.0010695400000000, -0.0025742100000000, -0.0003429800000000 ] - [ 0.0053214400000000, 0.0084978800000000, -0.0008411500000000 ] - [ -0.0018346700000000, 0.0013981000000000, 0.0002273700000000 ] - [ 0.0007467400000000, 0.0019050400000000, 0.0004815000000000 ] - [ -0.0007879600000000, 0.0018664600000000, 0.0004747100000000 ] - [ 0.0000215700000000, -0.0010173700000000, -0.0007304900000000 ] - [ -0.0002192900000000, -0.0003671100000000, 0.0000940400000000 ] - [ -0.0019085500000000, 0.0026655100000000, 0.0017846800000000 ] - [ 0.0007463900000000, 0.0002673600000000, 0.0001796100000000 ] - [ 0.0025550600000000, -0.0001381600000000, 0.0015926100000000 ] - [ -0.0005086400000000, 0.0001066800000000, -0.0002170900000000 ] - [ 0.0005464500000000, -0.0002878400000000, -0.0002080200000000 ] - [ 0.0000865100000000, 0.0004838200000000, -0.0000459500000000 ] - [ -0.0000408200000000, 0.0001788500000000, 0.0000289700000000 ] - [ 0.0037152800000000, 0.0001538300000000, -0.0018737100000000 ] - [ -0.0006183900000000, -0.0012289600000000, 0.0002233400000000 ] - [ 0.0000097600000000, 0.0002248700000000, 0.0000668200000000 ] - [ 0.0002614600000000, 0.0006900900000000, 0.0005541200000000 ] - [ 0.0002941200000000, -0.0000591000000000, 0.0000386300000000 ] - [ -0.0033177500000000, 0.0026318700000000, -0.0007547500000000 ] - [ 0.0002789300000000, 0.0001255700000000, -0.0001551700000000 ] - [ -0.0831564800000000, -0.1314695700000000, 0.1657246800000000 ] - [ -0.0002194600000000, -0.0002111100000000, 0.0001348500000000 ] - [ 0.0003075200000000, 0.0011518100000000, -0.0006547500000000 ] - [ 0.0002028200000000, 0.0001708500000000, 0.0000415300000000 ] - [ 0.0003091000000000, -0.0009675400000000, -0.0000706600000000 ] - [ -0.0006071100000000, -0.0010078200000000, -0.0003132400000000 ] - [ 0.0000139100000000, 0.0015339300000000, -0.0000236300000000 ] - [ 0.0003788500000000, 0.0009529300000000, 0.0000858600000000 ] - [ -0.0000459200000000, 0.0008929700000000, 0.0001213800000000 ] - [ 0.0005501500000000, 0.0003981700000000, 0.0000152100000000 ] - [ 0.0001645700000000, -0.0003169000000000, -0.0002545300000000 ] - [ -0.0008340700000000, -0.0014003800000000, 0.0003530900000000 ] - [ -0.0001788400000000, 0.0031132800000000, -0.0008777100000000 ] - [ 0.0001283400000000, 0.0007518700000000, -0.0000351100000000 ] - [ 0.0000429400000000, -0.0017515200000000, 0.0004533900000000 ] - [ -0.0001477100000000, -0.0006188300000000, -0.0000353800000000 ] - [ 0.0002141500000000, -0.0013436200000000, -0.0002416400000000 ] - [ 0.0001576500000000, -0.0013142700000000, -0.0002007700000000 ] - [ 0.0013953100000000, 0.0035486300000000, -0.0014493700000000 ] - [ 0.0003233500000000, 0.0017228900000000, -0.0002427400000000 ] - [ 0.0050716900000000, 0.0128409800000000, 0.0112618200000000 ] - [ 0.0002112100000000, 0.0001074400000000, 0.0001354800000000 ] - [ 0.0000827000000000, 0.0006867900000000, 0.0007697300000000 ] - [ -0.0001191500000000, -0.0002352300000000, 0.0001212900000000 ] - [ -0.0025869500000000, 0.0043670200000000, 0.0040989100000000 ] - [ -0.0002688100000000, 0.0012466600000000, 0.0001686300000000 ] - [ 0.0003178300000000, -0.0020116500000000, -0.0005831000000000 ] - [ 0.0001764600000000, -0.0010278500000000, 0.0001925700000000 ] - [ -0.0001447800000000, 0.0000430500000000, -0.0002088400000000 ] - [ -0.0000891000000000, -0.0000520400000000, -0.0001469400000000 ] - [ 0.0011599400000000, -0.0002456900000000, -0.0000392500000000 ] - [ -0.0031272000000000, -0.0006330700000000, 0.0005297400000000 ] - [ 0.0009719500000000, 0.0041440200000000, 0.0043895500000000 ] - [ -0.0006516100000000, 0.0014674100000000, 0.0011359200000000 ] - [ -0.0034026400000000, -0.0119958800000000, -0.0086849300000000 ] - [ 0.0006436200000000, -0.0007717200000000, 0.0005167400000000 ] - [ -0.0023303900000000, -0.0008207400000000, -0.0018393500000000 ] - [ 0.0010264900000000, -0.0006201700000000, -0.0019110400000000 ] - [ -0.0016301000000000, -0.0023546900000000, -0.0006371800000000 ] - [ 0.0004200700000000, -0.0005030500000000, -0.0007041900000000 ] - [ 0.0017949200000000, -0.0011595400000000, 0.0004069000000000 ] - [ -0.0021308100000000, -0.0005145500000000, -0.0000634000000000 ] - [ -0.0001650900000000, 0.0023335200000000, -0.0013944000000000 ] - [ -0.0004476700000000, 0.0038617900000000, -0.0005981100000000 ] - [ 0.0010918800000000, -0.0023546100000000, 0.0001382100000000 ] - [ 0.0000052100000000, 0.0000125000000000, 0.0009426200000000 ] - [ -0.0040736200000000, -0.0181353200000000, 0.0132739000000000 ] - [ -0.0002676900000000, -0.0006500700000000, 0.0012936300000000 ] - [ 0.1084702600000000, 0.2541770400000000, -0.2051319800000000 ] - [ -0.0000571100000000, 0.0012288600000000, -0.0001413100000000 ] - [ -0.0002113900000000, -0.0012274300000000, -0.0002332500000000 ] - [ -0.0005304800000000, -0.0006755500000000, 0.0000264300000000 ] - [ -0.0009077400000000, 0.0001035500000000, 0.0008660200000000 ] - [ 0.0006267200000000, 0.0001023500000000, 0.0001773400000000 ] - [ -0.0010873500000000, -0.0034408900000000, 0.0005756000000000 ] - [ -0.0001175700000000, -0.0020223600000000, -0.0004787600000000 ] - [ 0.0000021000000000, -0.0010204300000000, 0.0000382800000000 ] - [ -0.0012193300000000, -0.0006418000000000, -0.0004363200000000 ] - [ -0.0026161300000000, 0.0058080900000000, 0.0000148200000000 ] - [ -0.0014108400000000, 0.0058467200000000, -0.0003349700000000 ] - [ 0.0015608800000000, -0.0070634700000000, 0.0003546300000000 ] - [ -0.0004345600000000, -0.0005539400000000, -0.0000242900000000 ] - [ 0.0003419300000000, 0.0006464800000000, 0.0006219800000000 ] - [ -0.0000234500000000, -0.0000849500000000, -0.0000985500000000 ] - [ 0.0003899500000000, 0.0002612200000000, 0.0005126300000000 ] - [ -0.0001294900000000, 0.0003509100000000, 0.0006291100000000 ] - [ 0.0091044600000000, -0.0092226200000000, 0.0007171000000000 ] - [ -0.0024597900000000, 0.0003955500000000, 0.0002808500000000 ] - [ -0.0041978000000000, -0.0220118000000000, -0.0088922700000000 ] - [ 0.0002854200000000, 0.0004361300000000, -0.0006183400000000 ] - [ 0.0008523400000000, -0.0031019000000000, 0.0001920800000000 ] - [ -0.0003844600000000, -0.0009201800000000, -0.0003516600000000 ] - [ -0.0094724500000000, -0.0291611100000000, 0.0155766400000000 ] - [ 0.0003760700000000, 0.0008167500000000, -0.0001555100000000 ] - [ 0.0004349100000000, 0.0015464800000000, -0.0007493600000000 ] - [ 0.0000300000000000, -0.0000306200000000, -0.0004385600000000 ] - [ -0.0002514300000000, -0.0014199200000000, 0.0005780100000000 ] - [ 0.0001133300000000, -0.0011806700000000, 0.0004752600000000 ] - [ -0.0023062700000000, 0.0002452000000000, 0.0003177300000000 ] - [ 0.0052367600000000, -0.0021039900000000, 0.0000214700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002019700000000, 0.0004260000000000, 0.0036003700000000 ] - [ -0.0010668600000000, -0.0055917200000000, 0.0247925300000000 ] - [ -0.0009430700000000, 0.0026925000000000, -0.0062897600000000 ] - [ -0.0000983800000000, 0.0009065300000000, -0.0021232900000000 ] - [ 0.0018574100000000, 0.0025882500000000, -0.0058209100000000 ] - [ -0.0007165200000000, 0.0012295400000000, -0.0004224900000000 ] - [ 0.0030247800000000, -0.0020569600000000, 0.0016184900000000 ] - [ -0.0005944700000000, -0.0012958800000000, 0.0003776600000000 ] - [ -0.0009827300000000, -0.0010621000000000, -0.0073703600000000 ] - [ -0.0000159000000000, 0.0004538600000000, -0.0010298300000000 ] - [ 0.0147045300000000, -0.0190678200000000, 0.0340264100000000 ] - [ 0.0010016200000000, 0.0002902000000000, 0.0003689400000000 ] - [ 0.0012341800000000, 0.0001194200000000, 0.0077181700000000 ] - [ -0.0005953400000000, -0.0006320100000000, 0.0011354200000000 ] - [ -0.0001470400000000, 0.0009427300000000, -0.0013683100000000 ] - [ 0.0002030100000000, 0.0009634400000000, -0.0023967400000000 ] - [ 0.0021038700000000, -0.0000094900000000, -0.0021041400000000 ] - [ -0.0003444400000000, -0.0001711200000000, -0.0002014900000000 ] - [ 0.0029430600000000, -0.0022723300000000, 0.0006985000000000 ] - [ 0.0002660700000000, 0.0001773300000000, 0.0002679900000000 ] - [ -0.0012415900000000, -0.0000937600000000, -0.0006694800000000 ] - [ -0.0001058400000000, 0.0001199700000000, 0.0000932800000000 ] - [ 0.0005811600000000, -0.0004754700000000, -0.0001878300000000 ] - [ -0.0000430100000000, -0.0002855700000000, 0.0000055400000000 ] - [ -0.0001214100000000, 0.0002733700000000, 0.0001423100000000 ] - [ 0.0020844500000000, 0.0002488000000000, -0.0010969100000000 ] - [ 0.0013357500000000, -0.0003181500000000, -0.0008477900000000 ] - [ -0.0025341700000000, 0.0002015800000000, 0.0010966100000000 ] - [ 0.0000331300000000, -0.0002863900000000, -0.0005023200000000 ] - [ 0.0001496800000000, -0.0001611700000000, -0.0000993300000000 ] - [ -0.0026507100000000, 0.0021207200000000, 0.0009728700000000 ] - [ -0.0004300400000000, 0.0001898900000000, 0.0002692700000000 ] - [ -0.0936854600000000, -0.1532713000000000, 0.2255045400000000 ] - [ -0.0002963700000000, 0.0000829400000000, 0.0004951400000000 ] - [ 0.0001274300000000, -0.0000807000000000, -0.0007985700000000 ] - [ 0.0001406100000000, -0.0002122600000000, -0.0001942200000000 ] - [ 0.0001798800000000, -0.0001282500000000, -0.0001577500000000 ] - [ -0.0007679500000000, 0.0011097200000000, -0.0010472200000000 ] - [ -0.0000388100000000, 0.0005351000000000, 0.0001599000000000 ] - [ 0.0003494100000000, 0.0004576900000000, 0.0000346300000000 ] - [ 0.0004651800000000, -0.0001022900000000, -0.0002448400000000 ] - [ -0.0001429800000000, -0.0004524100000000, -0.0000073700000000 ] - [ -0.0000842800000000, -0.0006287300000000, -0.0009592700000000 ] - [ 0.0013390300000000, -0.0008255000000000, -0.0012675200000000 ] - [ 0.0004342900000000, -0.0009523400000000, 0.0018720200000000 ] - [ 0.0002064000000000, 0.0001756600000000, 0.0002167100000000 ] - [ 0.0001597100000000, -0.0019198600000000, -0.0016059700000000 ] - [ -0.0002141300000000, -0.0003773600000000, -0.0002767200000000 ] - [ 0.0001289600000000, -0.0009674100000000, -0.0007231000000000 ] - [ 0.0002277900000000, -0.0008008800000000, -0.0008763800000000 ] - [ -0.0005946700000000, 0.0004028500000000, -0.0001439000000000 ] - [ 0.0000428200000000, 0.0006149100000000, 0.0001220200000000 ] - [ -0.0019449100000000, -0.0077691100000000, 0.0014994300000000 ] - [ 0.0001744200000000, 0.0004594500000000, 0.0002671900000000 ] - [ 0.0001278300000000, -0.0004676200000000, -0.0004584700000000 ] - [ -0.0001465600000000, -0.0005743100000000, 0.0000644400000000 ] - [ -0.0024113500000000, 0.0017437400000000, 0.0037665200000000 ] - [ -0.0001278200000000, 0.0008248800000000, 0.0003480000000000 ] - [ 0.0001426800000000, 0.0000075900000000, -0.0017118500000000 ] - [ 0.0000278900000000, -0.0003731400000000, -0.0000836500000000 ] - [ -0.0001895200000000, -0.0006982800000000, -0.0004833300000000 ] - [ -0.0002432700000000, -0.0009106700000000, -0.0004727900000000 ] - [ -0.0000550400000000, -0.0003789800000000, 0.0008530500000000 ] - [ -0.0007945600000000, 0.0003088100000000, 0.0015887700000000 ] - [ 0.0032839800000000, -0.0026893700000000, 0.0180896300000000 ] - [ -0.0005452600000000, 0.0007967300000000, 0.0018435800000000 ] - [ 0.0023109800000000, 0.0109089300000000, 0.0043050600000000 ] - [ 0.0001439000000000, -0.0005504600000000, 0.0005093000000000 ] - [ 0.0006271200000000, 0.0001040700000000, -0.0002779300000000 ] - [ -0.0010236000000000, -0.0001916800000000, -0.0005253800000000 ] - [ -0.0015364700000000, -0.0006408200000000, -0.0008981800000000 ] - [ 0.0006800600000000, 0.0008340500000000, -0.0011844500000000 ] - [ 0.0018323400000000, -0.0022874900000000, -0.0003863500000000 ] - [ -0.0009340500000000, -0.0008484000000000, -0.0002116800000000 ] - [ -0.0014566300000000, 0.0011601900000000, -0.0010944200000000 ] - [ 0.0118108600000000, 0.0016018100000000, 0.0048573500000000 ] - [ -0.0000262100000000, 0.0007599600000000, 0.0024337600000000 ] - [ 0.0005847900000000, 0.0008652600000000, 0.0013375900000000 ] - [ -0.0035552600000000, -0.0157970400000000, 0.0054804200000000 ] - [ 0.0001166700000000, -0.0006947200000000, 0.0006012800000000 ] - [ 0.0704091400000000, 0.2036494900000000, -0.3198148000000000 ] - [ 0.0004330800000000, 0.0004613000000000, -0.0012475500000000 ] - [ -0.0006689900000000, -0.0005620300000000, 0.0025900000000000 ] - [ -0.0001749900000000, -0.0002970300000000, 0.0005353800000000 ] - [ -0.0005131500000000, -0.0004911200000000, 0.0012568000000000 ] - [ 0.0007073200000000, -0.0011794200000000, 0.0012525400000000 ] - [ 0.0003221000000000, 0.0008947100000000, -0.0007314500000000 ] - [ -0.0005290500000000, -0.0001615300000000, -0.0006340000000000 ] - [ -0.0006471200000000, -0.0003628600000000, 0.0009100300000000 ] - [ 0.0004554400000000, 0.0001138900000000, 0.0014569100000000 ] - [ 0.0094927000000000, -0.0000004300000000, -0.0002627100000000 ] - [ -0.0098809900000000, 0.0003643400000000, -0.0002756500000000 ] - [ -0.0002402000000000, -0.0000527800000000, -0.0038272200000000 ] - [ -0.0001095800000000, 0.0003409700000000, -0.0005008200000000 ] - [ 0.0001191800000000, 0.0003121500000000, 0.0026147000000000 ] - [ 0.0004831300000000, -0.0004137900000000, 0.0005183300000000 ] - [ 0.0007018000000000, -0.0005191900000000, 0.0019665300000000 ] - [ -0.0005978700000000, -0.0006134700000000, 0.0030387900000000 ] - [ -0.0010400700000000, 0.0016914800000000, -0.0026025800000000 ] - [ 0.0000802300000000, 0.0005164800000000, -0.0013380500000000 ] - [ 0.0018246400000000, 0.0117453900000000, -0.0009935400000000 ] - [ 0.0001780200000000, 0.0007033600000000, -0.0008350500000000 ] - [ 0.0003844200000000, -0.0010768300000000, 0.0011914400000000 ] - [ -0.0002583900000000, -0.0004940700000000, -0.0001507500000000 ] - [ -0.0056497300000000, -0.0233766400000000, 0.0039533000000000 ] - [ 0.0002582700000000, -0.0000219600000000, -0.0008886700000000 ] - [ -0.0016062200000000, 0.0009184300000000, 0.0072993200000000 ] - [ 0.0015364300000000, -0.0002104700000000, 0.0007974400000000 ] - [ -0.0001550500000000, -0.0005465700000000, 0.0013337900000000 ] - [ 0.0000024600000000, -0.0004631600000000, 0.0011196500000000 ] - [ -0.0000766200000000, 0.0010113100000000, -0.0009178400000000 ] - [ 0.0012205900000000, -0.0002070800000000, -0.0016266500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000870000000000, -0.0023535700000000, -0.0033591000000000 ] - [ 0.0012045900000000, 0.0038946500000000, -0.0244943600000000 ] - [ 0.0010323500000000, -0.0007058400000000, 0.0065474900000000 ] - [ 0.0002140200000000, 0.0010508100000000, 0.0023928300000000 ] - [ -0.0019495900000000, -0.0006350400000000, 0.0055057500000000 ] - [ 0.0006061800000000, 0.0007144700000000, 0.0001652200000000 ] - [ -0.0029000500000000, 0.0001046100000000, -0.0018621400000000 ] - [ 0.0007071100000000, -0.0006567000000000, -0.0006308300000000 ] - [ 0.0011226200000000, 0.0030568300000000, 0.0071329300000000 ] - [ 0.0001238900000000, 0.0015100600000000, 0.0007756800000000 ] - [ -0.0136298800000000, 0.0158579000000000, -0.0332235200000000 ] - [ -0.0011394000000000, -0.0022501800000000, -0.0006244800000000 ] - [ -0.0011039500000000, -0.0020628600000000, -0.0074192900000000 ] - [ 0.0007003400000000, -0.0013171500000000, -0.0008829700000000 ] - [ 0.0000313800000000, 0.0010030500000000, 0.0016230800000000 ] - [ -0.0003163800000000, 0.0009778200000000, 0.0026514900000000 ] - [ -0.0026441700000000, -0.0003921700000000, 0.0022009000000000 ] - [ -0.0002149900000000, -0.0002352000000000, 0.0003066100000000 ] - [ -0.0023920200000000, 0.0026945400000000, -0.0006168200000000 ] - [ 0.0002877700000000, 0.0002295300000000, -0.0001664600000000 ] - [ 0.0006867700000000, 0.0004973400000000, 0.0005663400000000 ] - [ -0.0004475000000000, 0.0002884200000000, -0.0001942600000000 ] - [ -0.0000240200000000, 0.0000657600000000, 0.0000821100000000 ] - [ 0.0006008700000000, -0.0001197000000000, -0.0001099100000000 ] - [ 0.0006712700000000, 0.0001321600000000, -0.0002433100000000 ] - [ -0.0015425500000000, 0.0001563200000000, 0.0010011500000000 ] - [ -0.0019177100000000, -0.0000843500000000, 0.0007644000000000 ] - [ 0.0019698300000000, -0.0006137600000000, -0.0012122000000000 ] - [ 0.0005186100000000, -0.0001205700000000, 0.0006047500000000 ] - [ 0.0004082900000000, -0.0002456900000000, 0.0002034600000000 ] - [ 0.0020779200000000, -0.0017306600000000, -0.0008637400000000 ] - [ -0.0001236200000000, 0.0002155500000000, -0.0001662600000000 ] - [ 0.1002665800000000, 0.1653016500000000, -0.2342583100000000 ] - [ -0.0000640200000000, 0.0003643400000000, -0.0004476800000000 ] - [ 0.0002325000000000, -0.0003681600000000, 0.0008524900000000 ] - [ 0.0002155900000000, -0.0002396600000000, 0.0002402700000000 ] - [ -0.0005388700000000, -0.0003272900000000, 0.0001099100000000 ] - [ 0.0004117500000000, -0.0015690500000000, 0.0010019900000000 ] - [ 0.0003956600000000, -0.0000822100000000, -0.0002027300000000 ] - [ 0.0000068800000000, -0.0000070900000000, -0.0000793800000000 ] - [ -0.0001083700000000, -0.0003434800000000, 0.0001954000000000 ] - [ 0.0005015900000000, 0.0000034700000000, -0.0000417600000000 ] - [ -0.0002850600000000, 0.0010828200000000, 0.0009141000000000 ] - [ -0.0016878700000000, 0.0012762900000000, 0.0012264800000000 ] - [ -0.0000816000000000, 0.0014119200000000, -0.0018333300000000 ] - [ 0.0001522000000000, 0.0002758400000000, -0.0001708000000000 ] - [ -0.0005142700000000, 0.0014531600000000, 0.0016458300000000 ] - [ -0.0001449400000000, -0.0000723300000000, 0.0003258800000000 ] - [ 0.0001717400000000, -0.0003418300000000, 0.0003956700000000 ] - [ 0.0000788900000000, -0.0005118200000000, 0.0005496200000000 ] - [ 0.0002794500000000, 0.0008955700000000, -0.0001692900000000 ] - [ -0.0003464600000000, 0.0006875000000000, -0.0004485900000000 ] - [ 0.0022658100000000, 0.0090277000000000, -0.0011189300000000 ] - [ 0.0001276100000000, 0.0008490800000000, 0.0000600000000000 ] - [ -0.0004291300000000, -0.0008294000000000, 0.0007850900000000 ] - [ -0.0001570200000000, -0.0007281300000000, 0.0002611800000000 ] - [ 0.0020989000000000, -0.0004817500000000, -0.0034427900000000 ] - [ -0.0001759300000000, 0.0004798700000000, -0.0000207500000000 ] - [ 0.0001610800000000, -0.0013313500000000, 0.0020503400000000 ] - [ 0.0002762200000000, -0.0009370700000000, 0.0004121900000000 ] - [ -0.0001140600000000, -0.0006067300000000, 0.0001558200000000 ] - [ -0.0000609300000000, -0.0003950400000000, 0.0001466200000000 ] - [ 0.0003541200000000, 0.0016793200000000, -0.0011822600000000 ] - [ 0.0010934200000000, 0.0010052800000000, -0.0019263800000000 ] - [ -0.0038103200000000, 0.0040986500000000, -0.0158117100000000 ] - [ -0.0000336400000000, 0.0006627800000000, 0.0001442400000000 ] - [ -0.0017464400000000, -0.0124607900000000, -0.0022693700000000 ] - [ 0.0004426200000000, -0.0009167300000000, 0.0014913700000000 ] - [ -0.0012162800000000, -0.0015598800000000, -0.0017200400000000 ] - [ 0.0004301300000000, -0.0012701000000000, -0.0014767500000000 ] - [ 0.0021090400000000, 0.0020903400000000, -0.0010918300000000 ] - [ -0.0000925500000000, 0.0006260100000000, -0.0008086400000000 ] - [ -0.0012375100000000, 0.0008147300000000, -0.0016162300000000 ] - [ 0.0015326000000000, -0.0006092400000000, -0.0017932900000000 ] - [ 0.0008893600000000, 0.0002935200000000, -0.0009060000000000 ] - [ -0.0125596900000000, -0.0001615600000000, -0.0069058600000000 ] - [ 0.0006120300000000, 0.0007022800000000, -0.0004384400000000 ] - [ 0.0000021000000000, 0.0005940800000000, 0.0006568300000000 ] - [ 0.0029557300000000, 0.0142931600000000, -0.0034167400000000 ] - [ -0.0007028400000000, -0.0007647500000000, 0.0013966800000000 ] - [ -0.0780747400000000, -0.2131514300000000, 0.3272750000000000 ] - [ 0.0001065800000000, 0.0003088000000000, 0.0011158100000000 ] - [ 0.0001298600000000, -0.0002250700000000, -0.0027235200000000 ] - [ -0.0003517800000000, -0.0004738400000000, -0.0006662300000000 ] - [ 0.0010389500000000, -0.0002685200000000, -0.0011211800000000 ] - [ -0.0001805100000000, 0.0004190200000000, -0.0011257200000000 ] - [ -0.0008522900000000, -0.0001205100000000, 0.0008586200000000 ] - [ -0.0000008400000000, 0.0009302300000000, 0.0007635600000000 ] - [ 0.0001193200000000, -0.0004160600000000, -0.0007762200000000 ] - [ -0.0009864300000000, -0.0008890800000000, -0.0013254500000000 ] - [ -0.0089250900000000, 0.0007502000000000, 0.0003569600000000 ] - [ 0.0104232900000000, 0.0004190500000000, 0.0003442200000000 ] - [ -0.0002879700000000, 0.0008167500000000, 0.0036853000000000 ] - [ -0.0004205600000000, 0.0004269600000000, 0.0003699000000000 ] - [ 0.0004089100000000, -0.0010615200000000, -0.0027397600000000 ] - [ 0.0000476500000000, -0.0003533500000000, -0.0006564000000000 ] - [ -0.0004887600000000, -0.0004434200000000, -0.0010677800000000 ] - [ 0.0007829300000000, -0.0003475700000000, -0.0021403500000000 ] - [ 0.0007915600000000, -0.0006786800000000, 0.0035077200000000 ] - [ -0.0002681100000000, 0.0004495500000000, 0.0022460700000000 ] - [ -0.0016146700000000, -0.0106575100000000, 0.0000707400000000 ] - [ 0.0000234700000000, 0.0002574700000000, -0.0000675000000000 ] - [ -0.0005798900000000, 0.0000985900000000, -0.0020780600000000 ] - [ 0.0000567400000000, -0.0004675700000000, -0.0007488400000000 ] - [ 0.0054088100000000, 0.0241589000000000, -0.0049382000000000 ] - [ -0.0004559000000000, 0.0009828700000000, -0.0000130200000000 ] - [ 0.0018146100000000, -0.0018990900000000, -0.0082682500000000 ] - [ -0.0013450500000000, -0.0007522400000000, -0.0017066300000000 ] - [ -0.0000445200000000, -0.0004141500000000, -0.0004296100000000 ] - [ -0.0002019700000000, -0.0004973000000000, -0.0002206500000000 ] - [ 0.0002737400000000, -0.0000440800000000, 0.0018171300000000 ] - [ -0.0010081000000000, 0.0011622800000000, 0.0025276500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0030811200000000, -0.0011504400000000, -0.0003827700000000 ] - [ -0.0031019600000000, -0.0002134600000000, 0.0002106900000000 ] - [ 0.0394095900000000, 0.0052289500000000, -0.0014258500000000 ] - [ -0.0086293600000000, 0.0055706100000000, -0.0004128200000000 ] - [ -0.0003579700000000, 0.0023782900000000, 0.0006085100000000 ] - [ -0.0016974900000000, -0.0007038900000000, -0.0017291400000000 ] - [ -0.0017421400000000, -0.0011538700000000, -0.0003264100000000 ] - [ 0.0022260100000000, -0.0011538400000000, 0.0004403000000000 ] - [ -0.0077859700000000, -0.0015047700000000, 0.0003117500000000 ] - [ 0.0244293200000000, 0.0012746400000000, 0.0076874700000000 ] - [ 0.0006470500000000, -0.0022042100000000, -0.0060460400000000 ] - [ -0.0019323300000000, 0.0026404000000000, 0.0061161000000000 ] - [ 0.0005935900000000, -0.0010305200000000, 0.0004382300000000 ] - [ -0.0008605300000000, -0.0014126200000000, 0.0001055400000000 ] - [ 0.0050427300000000, -0.0003426200000000, -0.0006463600000000 ] - [ -0.0033507400000000, 0.0013593400000000, 0.0000936800000000 ] - [ -0.0027743100000000, -0.0003861600000000, 0.0033709300000000 ] - [ -0.0093403100000000, 0.0002695200000000, 0.0102807700000000 ] - [ 0.0003522200000000, -0.0001317800000000, 0.0005392400000000 ] - [ 0.0000205500000000, 0.0005528200000000, -0.0004425800000000 ] - [ 0.0002173500000000, 0.0008564400000000, -0.0003473600000000 ] - [ -0.0008342700000000, -0.0001820200000000, 0.0000833900000000 ] - [ 0.0011873300000000, -0.0002636600000000, -0.0001486100000000 ] - [ -0.0003198400000000, -0.0002004400000000, 0.0000814300000000 ] - [ 0.0028576600000000, 0.0003264000000000, -0.0005212300000000 ] - [ -0.0009933000000000, -0.0000056400000000, 0.0001760400000000 ] - [ 0.0018174700000000, 0.0001152600000000, 0.0028417500000000 ] - [ -0.0034894300000000, -0.0004016300000000, -0.0021237900000000 ] - [ 0.0002028300000000, -0.0003073200000000, -0.0000572600000000 ] - [ 0.0000993900000000, -0.0001284000000000, 0.0002520800000000 ] - [ -0.0008808000000000, 0.0002921200000000, 0.0002401400000000 ] - [ 0.0004081400000000, 0.0000691900000000, -0.0001608300000000 ] - [ -0.0000551500000000, 0.0005899600000000, 0.0005735100000000 ] - [ -0.0002766600000000, -0.0002376300000000, -0.0005116100000000 ] - [ -0.0002983700000000, -0.0006570800000000, -0.0003227400000000 ] - [ 0.0012586500000000, 0.0009257600000000, 0.0010377300000000 ] - [ 0.0012922800000000, -0.0008659400000000, 0.0001735600000000 ] - [ -0.0007358100000000, -0.0002431300000000, -0.0000398200000000 ] - [ 0.0005466000000000, -0.0011441600000000, -0.0007593900000000 ] - [ -0.0000369000000000, 0.0006857500000000, 0.0003125500000000 ] - [ -0.0014160400000000, 0.0000187900000000, 0.0012792400000000 ] - [ -0.0000886300000000, 0.0000926700000000, -0.0002858000000000 ] - [ 0.0015350600000000, 0.0005957700000000, -0.0002993500000000 ] - [ -0.0013023400000000, 0.0000438700000000, -0.0000790000000000 ] - [ 0.0000474100000000, -0.0000334700000000, 0.0001343300000000 ] - [ 0.0003297300000000, 0.0005498800000000, -0.0001172900000000 ] - [ -0.0009259800000000, 0.0019801500000000, 0.0002999700000000 ] - [ -0.0010597400000000, -0.0028335400000000, -0.0000910400000000 ] - [ 0.0360807400000000, -0.0563453100000000, -0.0076752800000000 ] - [ -0.0009326600000000, -0.0006623500000000, -0.0001394500000000 ] - [ 0.0000556600000000, 0.0005162300000000, -0.0002995200000000 ] - [ -0.0003561900000000, 0.0007785300000000, -0.0001312800000000 ] - [ 0.0000600500000000, 0.0011436600000000, -0.0002875100000000 ] - [ 0.0002626600000000, 0.0000653500000000, 0.0007618400000000 ] - [ -0.0004766600000000, -0.0013333700000000, 0.0004466600000000 ] - [ 0.0005434500000000, 0.0008344800000000, -0.0006541200000000 ] - [ -0.0002210900000000, 0.0004627300000000, 0.0001914700000000 ] - [ -0.0001373300000000, 0.0008993900000000, 0.0000887900000000 ] - [ -0.0013101200000000, 0.0020136000000000, 0.0004728500000000 ] - [ -0.0016151900000000, -0.0040626500000000, -0.0009359300000000 ] - [ -0.0000470400000000, -0.0015796600000000, -0.0004565700000000 ] - [ -0.0005461700000000, -0.0004025200000000, -0.0002579200000000 ] - [ 0.0004328300000000, 0.0008849900000000, -0.0002945400000000 ] - [ -0.0001416000000000, 0.0003492500000000, -0.0000410500000000 ] - [ 0.0128357500000000, 0.0004867600000000, 0.0063468900000000 ] - [ 0.0181645600000000, -0.0007999200000000, -0.0099092600000000 ] - [ 0.0016250200000000, -0.0000751600000000, 0.0000934200000000 ] - [ -0.0010631200000000, -0.0015018300000000, 0.0022028600000000 ] - [ -0.0026129600000000, -0.0011719100000000, -0.0010354700000000 ] - [ 0.0010921400000000, -0.0003339000000000, -0.0009537000000000 ] - [ -0.0000694900000000, 0.0011369300000000, -0.0015657300000000 ] - [ 0.0009130400000000, 0.0007651500000000, -0.0008767900000000 ] - [ -0.0001676900000000, 0.0059600400000000, 0.0042299800000000 ] - [ 0.0027931300000000, -0.0026860000000000, -0.0017619500000000 ] - [ -0.0058039500000000, 0.0009744600000000, 0.0001872800000000 ] - [ 0.0039902300000000, 0.0003421500000000, -0.0005391800000000 ] - [ 0.0011793400000000, 0.0011310700000000, 0.0013690300000000 ] - [ -0.0007468500000000, 0.0001588900000000, 0.0002421900000000 ] - [ -0.0001252800000000, -0.0012289300000000, 0.0004935600000000 ] - [ -0.0002317900000000, 0.0000249200000000, 0.0015891800000000 ] - [ 0.0009212500000000, 0.0000882700000000, 0.0005248300000000 ] - [ -0.0004395900000000, 0.0006108800000000, -0.0007678100000000 ] - [ 0.0021662400000000, 0.0019693800000000, -0.0002438500000000 ] - [ 0.0031043800000000, -0.0095455100000000, 0.0008567900000000 ] - [ -0.0035911300000000, -0.0047943800000000, -0.0016756800000000 ] - [ 0.0019778000000000, -0.0001844600000000, -0.0000109500000000 ] - [ -0.0011705100000000, 0.0013290300000000, 0.0005517500000000 ] - [ 0.0004379500000000, 0.0000903100000000, -0.0000916400000000 ] - [ -0.0022475900000000, 0.0088986300000000, -0.0054768900000000 ] - [ 0.0022197300000000, -0.0008566800000000, 0.0004260900000000 ] - [ -0.0019843100000000, 0.0000400400000000, 0.0017780600000000 ] - [ 0.0028087100000000, 0.0004517000000000, -0.0013806500000000 ] - [ 0.0001212800000000, 0.0005913900000000, -0.0001733800000000 ] - [ -0.0006198300000000, 0.0002212000000000, -0.0000135200000000 ] - [ 0.0015894100000000, -0.0027829300000000, -0.0002412500000000 ] - [ 0.0009765100000000, 0.0048078000000000, 0.0010474800000000 ] - [ -0.1368088200000000, 0.0432942800000000, -0.0069111100000000 ] - [ 0.0054513500000000, -0.0003379900000000, 0.0003433700000000 ] - [ -0.0010470900000000, 0.0003331500000000, 0.0010189100000000 ] - [ 0.0007989500000000, 0.0002084100000000, 0.0002671500000000 ] - [ 0.0001159400000000, 0.0000160800000000, -0.0001803900000000 ] - [ 0.0001053900000000, 0.0011957300000000, -0.0009811500000000 ] - [ 0.0009001800000000, -0.0004003500000000, -0.0007326200000000 ] - [ -0.0016490500000000, -0.0010004300000000, 0.0002718100000000 ] - [ 0.0015941200000000, 0.0013141900000000, 0.0000918100000000 ] - [ -0.0019314700000000, -0.0006742200000000, -0.0010284600000000 ] - [ 0.0144233900000000, 0.0010613500000000, -0.0087116600000000 ] - [ 0.0146235800000000, -0.0010213400000000, 0.0080949900000000 ] - [ -0.0006667900000000, 0.0000593600000000, 0.0007732600000000 ] - [ 0.0009586100000000, -0.0004626800000000, 0.0004634000000000 ] - [ -0.0009060100000000, 0.0005945300000000, 0.0004165500000000 ] - [ 0.0010282900000000, 0.0006158400000000, 0.0003821600000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031597600000000, -0.0008263900000000, 0.0006711400000000 ] - [ 0.0029843300000000, -0.0017255700000000, 0.0000435700000000 ] - [ -0.0421219400000000, -0.0051403500000000, 0.0016154600000000 ] - [ 0.0087502900000000, -0.0035815800000000, 0.0006506800000000 ] - [ 0.0001713800000000, -0.0004117700000000, -0.0008691200000000 ] - [ 0.0016033700000000, 0.0026451800000000, 0.0014698400000000 ] - [ 0.0018471000000000, -0.0007983600000000, 0.0000758200000000 ] - [ -0.0020917700000000, -0.0007857500000000, -0.0007007500000000 ] - [ 0.0079103900000000, 0.0034838800000000, -0.0005708400000000 ] - [ -0.0241187100000000, 0.0001336900000000, -0.0073584500000000 ] - [ -0.0008033300000000, 0.0002739400000000, 0.0058206300000000 ] - [ 0.0018360500000000, -0.0045615800000000, -0.0063274200000000 ] - [ -0.0005020900000000, -0.0009194000000000, -0.0001714700000000 ] - [ 0.0009811500000000, -0.0005366300000000, 0.0001532500000000 ] - [ -0.0051103300000000, 0.0023217400000000, 0.0008750500000000 ] - [ 0.0032336000000000, 0.0005812200000000, 0.0001603500000000 ] - [ 0.0022042700000000, -0.0000191700000000, -0.0032925900000000 ] - [ 0.0088207800000000, -0.0006556600000000, -0.0101282200000000 ] - [ 0.0001960100000000, 0.0005415300000000, -0.0004387800000000 ] - [ 0.0005453800000000, -0.0001418500000000, 0.0005474400000000 ] - [ -0.0007797900000000, -0.0004533200000000, 0.0002432200000000 ] - [ 0.0002842100000000, 0.0005858000000000, -0.0001844300000000 ] - [ -0.0006264200000000, -0.0001384400000000, 0.0000472900000000 ] - [ 0.0008805000000000, -0.0002067400000000, -0.0001862600000000 ] - [ -0.0022968300000000, 0.0000786400000000, 0.0004292100000000 ] - [ 0.0015449600000000, 0.0004142800000000, -0.0002775000000000 ] - [ -0.0024204700000000, -0.0005234100000000, -0.0029499000000000 ] - [ 0.0029146400000000, -0.0000071400000000, 0.0020103700000000 ] - [ 0.0003401900000000, -0.0000991300000000, 0.0001578800000000 ] - [ 0.0004634500000000, -0.0002795000000000, -0.0001467400000000 ] - [ 0.0003210800000000, 0.0001134200000000, -0.0001370300000000 ] - [ -0.0009554300000000, 0.0003390000000000, 0.0002663700000000 ] - [ -0.0003117200000000, -0.0001476500000000, -0.0005261100000000 ] - [ -0.0000817100000000, 0.0006792900000000, 0.0005644100000000 ] - [ 0.0006585400000000, 0.0002152200000000, 0.0003785800000000 ] - [ -0.0009043400000000, -0.0013723300000000, -0.0009909900000000 ] - [ -0.0016459400000000, 0.0004224100000000, -0.0002055600000000 ] - [ 0.0003749300000000, -0.0002097200000000, -0.0000120100000000 ] - [ -0.0001881700000000, 0.0015915000000000, 0.0007091600000000 ] - [ 0.0003965100000000, -0.0002322500000000, -0.0003590300000000 ] - [ 0.0017490700000000, -0.0004621200000000, -0.0012981900000000 ] - [ 0.0004512200000000, -0.0005373000000000, 0.0002332400000000 ] - [ -0.0019043000000000, -0.0001386700000000, 0.0002261700000000 ] - [ 0.0009386100000000, 0.0003955500000000, 0.0000283500000000 ] - [ 0.0003097200000000, 0.0004857300000000, -0.0000856000000000 ] - [ 0.0000321600000000, -0.0001017900000000, 0.0001696900000000 ] - [ 0.0005687200000000, -0.0024494200000000, -0.0002552200000000 ] - [ 0.0007023300000000, 0.0023662400000000, 0.0001374000000000 ] - [ -0.0344139100000000, 0.0524950800000000, 0.0066810700000000 ] - [ 0.0012363100000000, -0.0006513700000000, -0.0001894400000000 ] - [ -0.0003573700000000, 0.0007871100000000, -0.0000260300000000 ] - [ 0.0000537400000000, 0.0005249300000000, -0.0001938400000000 ] - [ 0.0002398600000000, 0.0001559700000000, 0.0006178200000000 ] - [ 0.0000448200000000, 0.0012368700000000, -0.0004302800000000 ] - [ 0.0001722900000000, 0.0000405000000000, -0.0001225300000000 ] - [ -0.0008452400000000, -0.0021304100000000, 0.0009773200000000 ] - [ -0.0000851800000000, 0.0008434300000000, 0.0001343700000000 ] - [ -0.0001656800000000, 0.0004039400000000, 0.0002376100000000 ] - [ 0.0016220500000000, -0.0033390100000000, -0.0001554600000000 ] - [ 0.0019167900000000, 0.0027325300000000, 0.0012571900000000 ] - [ -0.0002556900000000, 0.0002708500000000, 0.0001257300000000 ] - [ 0.0002439800000000, -0.0008972700000000, -0.0000677100000000 ] - [ -0.0001300400000000, 0.0004206100000000, -0.0000282500000000 ] - [ 0.0004442100000000, 0.0009472500000000, -0.0002834000000000 ] - [ -0.0136164800000000, 0.0009646300000000, -0.0044742100000000 ] - [ -0.0183925400000000, 0.0022517900000000, 0.0116805700000000 ] - [ -0.0010356400000000, -0.0013816200000000, 0.0019129800000000 ] - [ 0.0016237100000000, 0.0000587800000000, -0.0002075400000000 ] - [ 0.0020228000000000, -0.0002950300000000, -0.0009465500000000 ] - [ -0.0016764100000000, -0.0011020700000000, -0.0010461100000000 ] - [ 0.0006625100000000, 0.0002999800000000, -0.0004461800000000 ] - [ -0.0003366200000000, 0.0006789400000000, -0.0011207600000000 ] - [ 0.0007677100000000, -0.0074117100000000, -0.0062271500000000 ] - [ -0.0022013500000000, 0.0012218900000000, -0.0002397000000000 ] - [ 0.0052161700000000, 0.0004804300000000, -0.0023485800000000 ] - [ -0.0045646300000000, 0.0011036200000000, -0.0014468800000000 ] - [ -0.0005888200000000, 0.0003134800000000, 0.0006292300000000 ] - [ 0.0013173700000000, 0.0012811700000000, 0.0017559200000000 ] - [ -0.0004426700000000, -0.0002076000000000, 0.0015012000000000 ] - [ -0.0003602300000000, -0.0014697800000000, 0.0004089500000000 ] - [ -0.0003794800000000, 0.0006739900000000, -0.0006639900000000 ] - [ 0.0009531400000000, 0.0001505100000000, 0.0006145100000000 ] - [ -0.0026937600000000, -0.0027477300000000, 0.0001074400000000 ] - [ -0.0035987200000000, 0.0087226400000000, -0.0009745000000000 ] - [ 0.0041821200000000, 0.0039068100000000, 0.0017610900000000 ] - [ -0.0014534200000000, -0.0005623500000000, 0.0001422200000000 ] - [ 0.0006426500000000, -0.0005757600000000, -0.0004145700000000 ] - [ -0.0009681800000000, 0.0006619900000000, 0.0002225300000000 ] - [ 0.0017768100000000, -0.0096082100000000, 0.0055811700000000 ] - [ -0.0027530400000000, 0.0000895900000000, -0.0002885600000000 ] - [ 0.0025273900000000, 0.0007158000000000, -0.0016441600000000 ] - [ -0.0022701200000000, 0.0003075200000000, 0.0014990300000000 ] - [ -0.0006444300000000, 0.0001620200000000, 0.0000332000000000 ] - [ 0.0000841400000000, 0.0005339100000000, -0.0001224400000000 ] - [ -0.0010456300000000, 0.0020445300000000, 0.0001115500000000 ] - [ -0.0004548700000000, -0.0055288100000000, -0.0011805500000000 ] - [ 0.1380149600000000, -0.0392097400000000, 0.0081767700000000 ] - [ -0.0052600900000000, -0.0006351500000000, 0.0005702000000000 ] - [ 0.0008586400000000, 0.0006508000000000, -0.0001189400000000 ] - [ -0.0009998400000000, 0.0007592800000000, 0.0006368000000000 ] - [ 0.0000907500000000, 0.0009633400000000, -0.0007282500000000 ] - [ 0.0000799800000000, -0.0002173900000000, 0.0000711900000000 ] - [ -0.0010915000000000, -0.0005830600000000, -0.0001664500000000 ] - [ 0.0014384100000000, 0.0000176100000000, -0.0011751500000000 ] - [ -0.0017864900000000, -0.0003486300000000, -0.0010018900000000 ] - [ 0.0017237600000000, 0.0016461900000000, 0.0001177500000000 ] - [ -0.0144360800000000, -0.0020542900000000, 0.0079662000000000 ] - [ -0.0142362500000000, 0.0000451800000000, -0.0088582700000000 ] - [ 0.0004822000000000, -0.0010427800000000, 0.0001454900000000 ] - [ -0.0011602600000000, -0.0005123900000000, 0.0004414400000000 ] - [ 0.0010984400000000, 0.0003763100000000, 0.0004863800000000 ] - [ -0.0008289400000000, 0.0003650000000000, 0.0005210100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005091300000000, 0.0020475800000000, 0.0002802800000000 ] - [ -0.0002476000000000, 0.0002242800000000, 0.0001764000000000 ] - [ 0.0160462100000000, 0.0330459000000000, -0.0013775600000000 ] - [ 0.0028871300000000, 0.0058558400000000, -0.0009472700000000 ] - [ 0.0068528600000000, -0.0055411600000000, -0.0007187200000000 ] - [ -0.0013552000000000, -0.0014135500000000, -0.0012825500000000 ] - [ 0.0001772500000000, -0.0020132000000000, -0.0001835400000000 ] - [ -0.0011043000000000, -0.0041860900000000, 0.0013043700000000 ] - [ -0.0006194900000000, 0.0027161000000000, 0.0002230900000000 ] - [ -0.0028915400000000, 0.0295350300000000, -0.0094151700000000 ] - [ -0.0015268600000000, 0.0042540200000000, -0.0019106600000000 ] - [ 0.0003386500000000, 0.0011775300000000, 0.0008033600000000 ] - [ 0.0000790500000000, -0.0029784400000000, -0.0000740800000000 ] - [ -0.0001507900000000, -0.0021064400000000, 0.0001437300000000 ] - [ -0.0034258900000000, -0.0081660900000000, 0.0032381400000000 ] - [ 0.0003747800000000, -0.0004315900000000, 0.0002631000000000 ] - [ -0.0003631700000000, -0.0004248800000000, -0.0005462500000000 ] - [ -0.0042755700000000, 0.0074201700000000, 0.0030218900000000 ] - [ -0.0002004800000000, 0.0003452300000000, 0.0003823100000000 ] - [ 0.0007115500000000, 0.0002402300000000, 0.0000479500000000 ] - [ 0.0009559900000000, -0.0001634700000000, 0.0006205500000000 ] - [ -0.0004732100000000, 0.0001299100000000, 0.0000004800000000 ] - [ 0.0003331600000000, -0.0018502600000000, -0.0002359100000000 ] - [ 0.0002922100000000, -0.0003194000000000, -0.0000459000000000 ] - [ 0.0025852600000000, -0.0008016100000000, -0.0031462300000000 ] - [ 0.0001789600000000, 0.0001628900000000, 0.0000421800000000 ] - [ 0.0000532800000000, 0.0012968200000000, -0.0000201100000000 ] - [ -0.0005043400000000, -0.0001214200000000, -0.0001800800000000 ] - [ 0.0003723800000000, -0.0006983800000000, 0.0001763200000000 ] - [ 0.0003585400000000, -0.0006781700000000, 0.0000061300000000 ] - [ -0.0000019900000000, 0.0002380300000000, 0.0001581800000000 ] - [ -0.0006480600000000, 0.0000559100000000, -0.0003437100000000 ] - [ -0.0000373200000000, 0.0005653000000000, -0.0000890100000000 ] - [ -0.0002282400000000, 0.0004007600000000, -0.0001066100000000 ] - [ -0.0000035800000000, -0.0008164000000000, -0.0002089800000000 ] - [ 0.0004881500000000, -0.0028933400000000, -0.0015723400000000 ] - [ -0.0013526000000000, 0.0012378800000000, -0.0045419700000000 ] - [ -0.0001225800000000, 0.0000282900000000, -0.0001403000000000 ] - [ 0.0006453300000000, -0.0021663200000000, -0.0010499800000000 ] - [ 0.0002271900000000, 0.0000434900000000, -0.0000840500000000 ] - [ -0.0011245600000000, -0.0003351400000000, 0.0038517100000000 ] - [ 0.0004096700000000, -0.0005665900000000, 0.0002892900000000 ] - [ 0.0000181100000000, 0.0004770600000000, 0.0027312100000000 ] - [ -0.0002171800000000, 0.0003015100000000, 0.0000459500000000 ] - [ 0.0001447500000000, -0.0000053400000000, 0.0001092800000000 ] - [ 0.0003023600000000, -0.0002928400000000, 0.0002051500000000 ] - [ 0.0006621100000000, -0.0000229500000000, 0.0004544700000000 ] - [ -0.0013231300000000, -0.0002428000000000, 0.0006301700000000 ] - [ -0.0618816900000000, 0.3734793000000000, 0.0811378100000000 ] - [ 0.0000956800000000, -0.0004438300000000, -0.0001556900000000 ] - [ -0.0001468400000000, 0.0000250400000000, -0.0003252300000000 ] - [ -0.0001182800000000, 0.0004379900000000, -0.0001296400000000 ] - [ 0.0003209300000000, 0.0009112200000000, 0.0002864700000000 ] - [ -0.0000224600000000, 0.0008592500000000, 0.0004505900000000 ] - [ -0.0004760100000000, -0.0013495700000000, 0.0003505600000000 ] - [ -0.0000330600000000, -0.0030002800000000, 0.0011987900000000 ] - [ -0.0004362800000000, 0.0003017300000000, -0.0000696900000000 ] - [ -0.0000048100000000, 0.0001000600000000, 0.0000221700000000 ] - [ 0.0013476400000000, 0.0000715600000000, -0.0004078000000000 ] - [ -0.0014081800000000, -0.0002373300000000, -0.0008682200000000 ] - [ -0.0009787300000000, -0.0043355300000000, -0.0017207300000000 ] - [ 0.0003014400000000, -0.0011527800000000, -0.0002439800000000 ] - [ 0.0001249100000000, 0.0009205900000000, -0.0001022500000000 ] - [ 0.0001426900000000, 0.0007807700000000, -0.0001685400000000 ] - [ -0.0026165000000000, -0.0018629500000000, 0.0001129100000000 ] - [ 0.0032346600000000, -0.0037760700000000, -0.0007745900000000 ] - [ 0.0006989500000000, -0.0011010400000000, 0.0006856200000000 ] - [ -0.0005912900000000, -0.0012809400000000, -0.0004908700000000 ] - [ 0.0001517700000000, 0.0041743900000000, -0.0045787700000000 ] - [ -0.0002451700000000, -0.0004569300000000, -0.0011211600000000 ] - [ 0.0003631500000000, 0.0064828400000000, -0.0012612400000000 ] - [ 0.0003883800000000, 0.0013162400000000, -0.0010688800000000 ] - [ 0.0079394100000000, 0.0078477300000000, 0.0118153500000000 ] - [ 0.0000993100000000, -0.0015340300000000, -0.0005977000000000 ] - [ -0.0003312300000000, -0.0045024500000000, 0.0010899600000000 ] - [ -0.0000197700000000, 0.0002084900000000, -0.0009219200000000 ] - [ 0.0003992100000000, 0.0016756800000000, 0.0009940500000000 ] - [ 0.0009122400000000, 0.0033269200000000, 0.0014117800000000 ] - [ -0.0013023700000000, -0.0003121600000000, 0.0018220600000000 ] - [ 0.0001863300000000, -0.0003002100000000, 0.0014811800000000 ] - [ 0.0000648300000000, -0.0003630300000000, -0.0001057000000000 ] - [ 0.0002991000000000, -0.0004502400000000, -0.0002035200000000 ] - [ 0.0019562500000000, -0.0002838500000000, -0.0001015800000000 ] - [ -0.0123516800000000, 0.0092354700000000, -0.0012366800000000 ] - [ -0.0060644700000000, 0.0223765400000000, 0.0112913700000000 ] - [ 0.0005840100000000, -0.0003417900000000, 0.0002880800000000 ] - [ -0.0009541200000000, 0.0029961300000000, 0.0006515500000000 ] - [ -0.0002567200000000, 0.0008179800000000, 0.0000783800000000 ] - [ 0.0127153600000000, 0.0287558300000000, -0.0235039800000000 ] - [ -0.0010774600000000, -0.0007069300000000, -0.0004348000000000 ] - [ -0.0001896500000000, -0.0016523400000000, -0.0013504900000000 ] - [ 0.0004946800000000, -0.0000697200000000, -0.0002024600000000 ] - [ -0.0002287400000000, 0.0010791400000000, -0.0000505700000000 ] - [ -0.0004537200000000, 0.0013203400000000, -0.0001324900000000 ] - [ -0.0014807900000000, -0.0001521300000000, -0.0005907200000000 ] - [ 0.0035681900000000, 0.0022396500000000, 0.0006270200000000 ] - [ 0.0448176200000000, -0.4982452900000000, -0.0652914100000000 ] - [ 0.0002478300000000, -0.0012337200000000, 0.0007629000000000 ] - [ -0.0002576400000000, -0.0005518700000000, 0.0010490600000000 ] - [ -0.0003757100000000, 0.0002165800000000, 0.0003533200000000 ] - [ -0.0006091300000000, 0.0009446000000000, -0.0007996800000000 ] - [ 0.0005751000000000, 0.0009438800000000, -0.0008276700000000 ] - [ -0.0001907000000000, 0.0005728600000000, -0.0003955700000000 ] - [ 0.0004049100000000, 0.0032542600000000, -0.0003912900000000 ] - [ 0.0007306400000000, -0.0000881600000000, -0.0001033200000000 ] - [ -0.0012601900000000, -0.0002126800000000, 0.0004258900000000 ] - [ -0.0004105600000000, -0.0038470000000000, -0.0002489300000000 ] - [ 0.0016283400000000, -0.0038560800000000, 0.0003991700000000 ] - [ -0.0006499500000000, 0.0048068600000000, -0.0001918200000000 ] - [ -0.0001237400000000, 0.0006664300000000, 0.0003926100000000 ] - [ -0.0000101100000000, 0.0012999500000000, 0.0004834400000000 ] - [ -0.0000239100000000, 0.0006907300000000, 0.0005227600000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003963400000000, -0.0040098000000000, -0.0000006600000000 ] - [ 0.0001365800000000, -0.0021782700000000, 0.0000827500000000 ] - [ -0.0169853200000000, -0.0313518500000000, 0.0016302000000000 ] - [ -0.0027627900000000, -0.0039272500000000, 0.0012014600000000 ] - [ -0.0070197600000000, 0.0075220800000000, 0.0004567000000000 ] - [ 0.0012378900000000, 0.0033537600000000, 0.0010128100000000 ] - [ -0.0000604400000000, 0.0000621500000000, -0.0000696600000000 ] - [ 0.0012077400000000, 0.0022233600000000, -0.0015390400000000 ] - [ 0.0007260900000000, -0.0007845700000000, -0.0004804200000000 ] - [ 0.0034502700000000, -0.0278508200000000, 0.0099446800000000 ] - [ 0.0014200100000000, -0.0062055000000000, 0.0016466200000000 ] - [ -0.0004496100000000, -0.0031368400000000, -0.0010674800000000 ] - [ 0.0000340700000000, 0.0010297700000000, 0.0003409300000000 ] - [ 0.0002612000000000, 0.0001555500000000, 0.0001155600000000 ] - [ 0.0033400700000000, 0.0100798200000000, -0.0030430700000000 ] - [ -0.0004906100000000, 0.0023822400000000, -0.0000074900000000 ] - [ -0.0001933400000000, 0.0000091900000000, 0.0006554300000000 ] - [ 0.0037762400000000, -0.0076920500000000, -0.0029355000000000 ] - [ 0.0007599000000000, 0.0000580600000000, -0.0002802100000000 ] - [ -0.0001528100000000, 0.0001653100000000, 0.0000571400000000 ] - [ -0.0014971000000000, 0.0005599200000000, -0.0007143000000000 ] - [ -0.0000811600000000, 0.0002768600000000, -0.0001027400000000 ] - [ 0.0002233700000000, 0.0014525800000000, 0.0001331100000000 ] - [ 0.0002688400000000, -0.0000884100000000, -0.0000584800000000 ] - [ -0.0020428700000000, 0.0011964600000000, 0.0030471000000000 ] - [ 0.0003741600000000, 0.0002417600000000, -0.0001454400000000 ] - [ -0.0006151300000000, -0.0017036100000000, -0.0000839300000000 ] - [ -0.0000437100000000, -0.0002862100000000, 0.0000809000000000 ] - [ 0.0001791400000000, 0.0002906300000000, -0.0000741100000000 ] - [ 0.0001991000000000, 0.0002700500000000, 0.0000986500000000 ] - [ -0.0005551000000000, 0.0001679700000000, -0.0000546400000000 ] - [ 0.0000948700000000, 0.0003505400000000, 0.0004490000000000 ] - [ -0.0003223800000000, -0.0001154500000000, 0.0001398000000000 ] - [ -0.0001317900000000, 0.0000475000000000, 0.0001604600000000 ] - [ 0.0003639600000000, 0.0003682000000000, 0.0002604200000000 ] - [ -0.0001359400000000, 0.0024435000000000, 0.0016177200000000 ] - [ 0.0010097300000000, -0.0017051800000000, 0.0044908900000000 ] - [ -0.0002368800000000, -0.0004752100000000, 0.0000894500000000 ] - [ -0.0002885900000000, 0.0026153100000000, 0.0010024100000000 ] - [ 0.0001304300000000, 0.0004050200000000, 0.0000374600000000 ] - [ 0.0014580200000000, -0.0001618900000000, -0.0038621700000000 ] - [ -0.0000504800000000, 0.0001151100000000, -0.0003386700000000 ] - [ -0.0003774900000000, -0.0000200700000000, -0.0027340400000000 ] - [ -0.0001420200000000, 0.0001476200000000, -0.0000973800000000 ] - [ 0.0002136700000000, 0.0004543400000000, -0.0000614400000000 ] - [ 0.0000564800000000, 0.0007405700000000, -0.0001562000000000 ] - [ -0.0010067300000000, -0.0004303700000000, -0.0004071100000000 ] - [ 0.0009367700000000, -0.0002078200000000, -0.0005708300000000 ] - [ 0.0563128200000000, -0.3478283100000000, -0.0738230100000000 ] - [ 0.0002088400000000, -0.0008621000000000, -0.0001714800000000 ] - [ -0.0001567700000000, 0.0012782600000000, -0.0000019100000000 ] - [ -0.0001849000000000, 0.0008638500000000, -0.0001966100000000 ] - [ -0.0000151300000000, 0.0003981100000000, 0.0000429200000000 ] - [ 0.0003244700000000, 0.0004513000000000, -0.0001207000000000 ] - [ 0.0001744300000000, 0.0000473600000000, -0.0000233400000000 ] - [ -0.0002720500000000, 0.0016998100000000, -0.0008735400000000 ] - [ 0.0001333400000000, 0.0010023100000000, 0.0003965500000000 ] - [ -0.0002988200000000, 0.0012017400000000, 0.0003054400000000 ] - [ -0.0010398700000000, -0.0013712400000000, 0.0007273500000000 ] - [ 0.0016928700000000, -0.0010557500000000, 0.0011814200000000 ] - [ 0.0006772800000000, 0.0030420700000000, 0.0014048300000000 ] - [ -0.0006062800000000, -0.0001551700000000, -0.0000834400000000 ] - [ 0.0001786200000000, 0.0003838300000000, -0.0002177600000000 ] - [ 0.0001613300000000, 0.0005251200000000, -0.0001580900000000 ] - [ 0.0020522700000000, 0.0033022600000000, 0.0018907700000000 ] - [ -0.0038981200000000, 0.0051862300000000, 0.0028030700000000 ] - [ -0.0001128900000000, -0.0003512500000000, 0.0013099300000000 ] - [ 0.0011755300000000, -0.0001712700000000, 0.0024860000000000 ] - [ -0.0007402300000000, -0.0055481900000000, 0.0025380900000000 ] - [ -0.0003422800000000, -0.0010024500000000, -0.0008753600000000 ] - [ 0.0002263700000000, -0.0050623000000000, -0.0007340600000000 ] - [ 0.0001971600000000, 0.0001415000000000, -0.0009265600000000 ] - [ -0.0074347000000000, -0.0093673000000000, -0.0139438500000000 ] - [ 0.0004918200000000, 0.0000793400000000, -0.0013991700000000 ] - [ -0.0002608100000000, 0.0059511400000000, -0.0031769400000000 ] - [ -0.0005704800000000, 0.0012487300000000, -0.0010779600000000 ] - [ 0.0001876600000000, -0.0002189800000000, 0.0010027300000000 ] - [ -0.0003217400000000, -0.0018622000000000, 0.0005858500000000 ] - [ 0.0007182700000000, -0.0011486600000000, 0.0001703600000000 ] - [ -0.0007731500000000, -0.0011616300000000, 0.0005165300000000 ] - [ 0.0004627200000000, 0.0011287300000000, -0.0000303300000000 ] - [ 0.0002327600000000, 0.0012162400000000, 0.0000620100000000 ] - [ -0.0024914300000000, -0.0004792200000000, -0.0000333900000000 ] - [ 0.0119696200000000, -0.0100983100000000, 0.0011337700000000 ] - [ 0.0065935200000000, -0.0231462400000000, -0.0111058600000000 ] - [ -0.0000514500000000, -0.0004295400000000, -0.0001559300000000 ] - [ 0.0004219200000000, -0.0022266500000000, -0.0005248800000000 ] - [ -0.0002737700000000, -0.0000523700000000, 0.0000534100000000 ] - [ -0.0134679000000000, -0.0300113000000000, 0.0240388200000000 ] - [ 0.0005487200000000, -0.0000555300000000, 0.0005709500000000 ] - [ 0.0007212700000000, 0.0024025300000000, 0.0014642700000000 ] - [ 0.0000322200000000, 0.0008351700000000, 0.0003385400000000 ] - [ -0.0003035500000000, -0.0003125500000000, -0.0000873700000000 ] - [ -0.0000770400000000, -0.0005535000000000, -0.0000030200000000 ] - [ 0.0020157300000000, -0.0006188400000000, 0.0004611400000000 ] - [ -0.0029985500000000, -0.0029654900000000, -0.0007461500000000 ] - [ -0.0379385100000000, 0.4715645000000000, 0.0575195500000000 ] - [ -0.0000515300000000, 0.0002729700000000, 0.0001416100000000 ] - [ 0.0000583200000000, 0.0015218000000000, -0.0001525600000000 ] - [ 0.0001773500000000, 0.0007474900000000, 0.0005487400000000 ] - [ 0.0008009700000000, 0.0000198800000000, -0.0001084000000000 ] - [ -0.0003706000000000, 0.0000184000000000, -0.0000793800000000 ] - [ -0.0000096400000000, -0.0015447700000000, -0.0005017100000000 ] - [ -0.0006105900000000, -0.0042258000000000, -0.0005052700000000 ] - [ -0.0009338000000000, 0.0010534600000000, -0.0007986400000000 ] - [ 0.0010631100000000, 0.0011798300000000, -0.0013268100000000 ] - [ 0.0006534300000000, 0.0028809300000000, -0.0006655700000000 ] - [ -0.0014832900000000, 0.0028728900000000, -0.0013286200000000 ] - [ 0.0004513600000000, -0.0057893800000000, 0.0011041900000000 ] - [ -0.0000721900000000, -0.0016294500000000, 0.0005088000000000 ] - [ 0.0002080500000000, -0.0003388200000000, 0.0004064600000000 ] - [ 0.0002250300000000, 0.0002727200000000, 0.0003769900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0013729200000000, 0.0012703600000000, -0.0096227300000000 ] - [ -0.0000189500000000, -0.0011165300000000, -0.0018213000000000 ] - [ 0.0011928800000000, -0.0007329400000000, 0.0199783800000000 ] - [ 0.0002653500000000, -0.0005242900000000, 0.0058683800000000 ] - [ 0.0026627100000000, 0.0001905300000000, 0.0004368500000000 ] - [ -0.0004421800000000, 0.0010508000000000, 0.0004473300000000 ] - [ -0.0001193000000000, -0.0006625600000000, -0.0004196900000000 ] - [ 0.0012011400000000, -0.0000157500000000, -0.0018702700000000 ] - [ 0.0020437700000000, 0.0024000000000000, 0.0009829500000000 ] - [ 0.0047735000000000, -0.0017462300000000, 0.0311300800000000 ] - [ -0.0028107700000000, -0.0018552000000000, -0.0056346800000000 ] - [ 0.0011688200000000, -0.0025864800000000, -0.0045128200000000 ] - [ 0.0000428700000000, -0.0010093400000000, -0.0021633000000000 ] - [ -0.0000220100000000, -0.0009505900000000, -0.0008393800000000 ] - [ -0.0011495000000000, 0.0019224200000000, 0.0046566900000000 ] - [ 0.0000843100000000, 0.0011257300000000, 0.0009094100000000 ] - [ -0.0009604800000000, -0.0002394700000000, 0.0022594600000000 ] - [ 0.0113930400000000, -0.0004351300000000, -0.0009033500000000 ] - [ 0.0004055400000000, 0.0003426500000000, -0.0004794500000000 ] - [ -0.0003297200000000, 0.0001593200000000, -0.0003768000000000 ] - [ -0.0011218300000000, 0.0008177500000000, -0.0004218200000000 ] - [ -0.0001747400000000, 0.0004085300000000, -0.0000757600000000 ] - [ -0.0000668800000000, -0.0000627100000000, -0.0002726400000000 ] - [ 0.0003275100000000, -0.0001789700000000, -0.0000815200000000 ] - [ 0.0019643200000000, -0.0015959300000000, -0.0013356500000000 ] - [ 0.0003080200000000, 0.0002120000000000, -0.0000850000000000 ] - [ 0.0034642200000000, -0.0004867800000000, -0.0017191300000000 ] - [ -0.0014459800000000, -0.0002732300000000, -0.0007006400000000 ] - [ 0.0004709900000000, -0.0003412700000000, 0.0004176700000000 ] - [ 0.0003986600000000, -0.0002488500000000, 0.0002021200000000 ] - [ -0.0000176100000000, 0.0001754800000000, -0.0001265400000000 ] - [ -0.0003149200000000, -0.0001231000000000, -0.0003539900000000 ] - [ 0.0001588600000000, 0.0002140700000000, -0.0006457500000000 ] - [ -0.0005408900000000, 0.0001272100000000, -0.0004812000000000 ] - [ -0.0000173400000000, -0.0003179200000000, 0.0003695900000000 ] - [ 0.0005408400000000, -0.0005344700000000, 0.0006871100000000 ] - [ -0.0003184400000000, -0.0030681800000000, -0.0006458800000000 ] - [ -0.0001723900000000, -0.0004764100000000, 0.0000546800000000 ] - [ 0.0004976200000000, -0.0014181500000000, -0.0008424000000000 ] - [ 0.0002182300000000, -0.0000325200000000, -0.0001656000000000 ] - [ 0.0010362100000000, -0.0007325000000000, -0.0030402600000000 ] - [ 0.0000837600000000, -0.0000785400000000, -0.0000611700000000 ] - [ -0.0003282300000000, 0.0029397400000000, -0.0033820800000000 ] - [ -0.0000308400000000, 0.0004976900000000, -0.0001261200000000 ] - [ 0.0002210500000000, 0.0003862600000000, -0.0002485500000000 ] - [ 0.0000510900000000, 0.0007713400000000, -0.0005857600000000 ] - [ -0.0007877400000000, 0.0009656600000000, 0.0010523500000000 ] - [ 0.0001380400000000, 0.0012253000000000, 0.0012287500000000 ] - [ -0.0068252000000000, 0.0698684500000000, 0.0331545500000000 ] - [ 0.0001874300000000, -0.0005265800000000, 0.0002968900000000 ] - [ -0.0003315900000000, 0.0008986200000000, -0.0007022300000000 ] - [ -0.0001736700000000, 0.0007066800000000, -0.0003222700000000 ] - [ -0.0000564900000000, 0.0007286600000000, -0.0003121500000000 ] - [ 0.0002194000000000, 0.0006622100000000, -0.0005064000000000 ] - [ -0.0000147000000000, -0.0006847300000000, 0.0002628500000000 ] - [ -0.0004274700000000, -0.0006135300000000, 0.0004195500000000 ] - [ -0.0002308200000000, 0.0003894400000000, -0.0000547600000000 ] - [ -0.0000550300000000, 0.0001450000000000, -0.0000278500000000 ] - [ 0.0006798100000000, -0.0018481200000000, 0.0010457800000000 ] - [ -0.0007270700000000, -0.0025056100000000, 0.0010583200000000 ] - [ 0.0002537600000000, 0.0008031800000000, 0.0013209400000000 ] - [ -0.0001355400000000, -0.0005513500000000, 0.0000204800000000 ] - [ 0.0004742100000000, 0.0011886600000000, -0.0016513200000000 ] - [ 0.0001935500000000, 0.0008668300000000, -0.0004399700000000 ] - [ 0.0082782800000000, 0.0003232700000000, 0.0009349200000000 ] - [ -0.0128784800000000, 0.0017209400000000, 0.0031733500000000 ] - [ 0.0000408400000000, -0.0011318300000000, 0.0018690600000000 ] - [ 0.0020662200000000, -0.0025634300000000, 0.0029481100000000 ] - [ -0.0006589200000000, -0.0054553700000000, 0.0002627200000000 ] - [ -0.0003881300000000, -0.0010835600000000, -0.0011283800000000 ] - [ -0.0000434100000000, 0.0000320600000000, 0.0003393700000000 ] - [ 0.0004232300000000, 0.0007113600000000, -0.0008687500000000 ] - [ 0.0047383000000000, 0.0096537200000000, 0.0049110400000000 ] - [ -0.0004538300000000, 0.0005559800000000, -0.0010237200000000 ] - [ -0.0000353400000000, 0.0008785800000000, 0.0263294300000000 ] - [ 0.0000261300000000, 0.0007620700000000, -0.0002963100000000 ] - [ 0.0001656600000000, 0.0007244200000000, 0.0005386100000000 ] - [ -0.0002808600000000, 0.0001978700000000, 0.0003063500000000 ] - [ -0.0009710000000000, -0.0006094600000000, 0.0017387800000000 ] - [ -0.0000494700000000, -0.0003433900000000, 0.0015316800000000 ] - [ 0.0005171600000000, 0.0003236300000000, 0.0014507500000000 ] - [ 0.0011169500000000, 0.0002111700000000, 0.0025243400000000 ] - [ -0.0005662200000000, -0.0005528300000000, -0.0018590000000000 ] - [ -0.0000308200000000, -0.0001165100000000, -0.0031114600000000 ] - [ -0.0016770200000000, 0.0081680900000000, -0.0004902300000000 ] - [ 0.0002946800000000, -0.0002170500000000, -0.0003210900000000 ] - [ -0.0004231400000000, 0.0010245100000000, 0.0017007600000000 ] - [ -0.0003112600000000, 0.0004839700000000, 0.0003646400000000 ] - [ -0.0053622700000000, -0.0162414000000000, 0.0044774700000000 ] - [ 0.0000216900000000, -0.0006787600000000, -0.0003719300000000 ] - [ 0.0005221700000000, 0.0000844100000000, 0.0078162100000000 ] - [ -0.0002854700000000, 0.0003961100000000, 0.0013178600000000 ] - [ -0.0003084500000000, 0.0003622600000000, 0.0006018700000000 ] - [ -0.0003405400000000, 0.0002606100000000, 0.0008157400000000 ] - [ -0.0001608800000000, -0.0005189300000000, -0.0014330900000000 ] - [ 0.0003610700000000, -0.0008111600000000, -0.0021446000000000 ] - [ -0.0084315500000000, -0.0602130600000000, -0.1183356900000000 ] - [ -0.0000100400000000, -0.0001689400000000, -0.0016053500000000 ] - [ -0.0006749300000000, -0.0001277000000000, 0.0032008000000000 ] - [ 0.0000882100000000, 0.0005777500000000, 0.0013445400000000 ] - [ 0.0006241100000000, 0.0001072600000000, 0.0002910400000000 ] - [ -0.0001728900000000, 0.0001362800000000, 0.0002910200000000 ] - [ -0.0003819400000000, -0.0005379600000000, -0.0006987100000000 ] - [ 0.0006200400000000, -0.0005427200000000, -0.0008764900000000 ] - [ 0.0004470100000000, 0.0008284100000000, 0.0004821200000000 ] - [ -0.0006722900000000, 0.0013535400000000, 0.0013288100000000 ] - [ -0.0083880700000000, -0.0013474200000000, -0.0001873900000000 ] - [ 0.0084539000000000, -0.0006899800000000, -0.0001781700000000 ] - [ -0.0004138000000000, -0.0011316700000000, -0.0013674900000000 ] - [ -0.0001108400000000, -0.0005406700000000, 0.0000749300000000 ] - [ 0.0000638300000000, 0.0004499600000000, 0.0022027600000000 ] - [ 0.0000321400000000, 0.0004089800000000, 0.0009257300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0012297300000000, -0.0031724700000000, 0.0098603700000000 ] - [ -0.0000963100000000, -0.0008310500000000, 0.0020805300000000 ] - [ -0.0008750200000000, 0.0026732000000000, -0.0197243700000000 ] - [ -0.0001538500000000, 0.0024786100000000, -0.0056213500000000 ] - [ -0.0028078100000000, 0.0017780100000000, -0.0006896900000000 ] - [ 0.0003338100000000, 0.0008983200000000, -0.0006977000000000 ] - [ 0.0002325500000000, -0.0012900000000000, 0.0001631500000000 ] - [ -0.0010866100000000, -0.0019389200000000, 0.0016117800000000 ] - [ -0.0019468000000000, -0.0004546700000000, -0.0012372800000000 ] - [ -0.0035988300000000, 0.0025652700000000, -0.0300023800000000 ] - [ 0.0027308400000000, -0.0000802000000000, 0.0053564300000000 ] - [ -0.0012925200000000, 0.0006421800000000, 0.0042544800000000 ] - [ 0.0000736600000000, -0.0009465300000000, 0.0024292700000000 ] - [ 0.0001313200000000, -0.0010016800000000, 0.0010965500000000 ] - [ 0.0010519300000000, 0.0000380300000000, -0.0044322100000000 ] - [ -0.0002063400000000, 0.0008270400000000, -0.0006571800000000 ] - [ 0.0003913600000000, -0.0001682800000000, -0.0021515900000000 ] - [ -0.0119479000000000, 0.0000285300000000, 0.0009272700000000 ] - [ 0.0001554000000000, 0.0000646600000000, 0.0005863300000000 ] - [ 0.0008843500000000, 0.0002460800000000, 0.0004796000000000 ] - [ 0.0005723000000000, -0.0004168100000000, 0.0003182100000000 ] - [ -0.0003791700000000, -0.0000027900000000, -0.0000283400000000 ] - [ 0.0006239000000000, -0.0003408400000000, 0.0001717100000000 ] - [ 0.0002302600000000, -0.0002275500000000, -0.0000220300000000 ] - [ -0.0014136500000000, 0.0019897300000000, 0.0012232000000000 ] - [ 0.0002435800000000, 0.0001939900000000, -0.0000188200000000 ] - [ -0.0039650400000000, 0.0000810900000000, 0.0016236300000000 ] - [ 0.0008913700000000, -0.0001333700000000, 0.0005972200000000 ] - [ 0.0000786400000000, -0.0000647400000000, -0.0003175200000000 ] - [ 0.0001593200000000, -0.0001574200000000, -0.0000995700000000 ] - [ -0.0005381700000000, 0.0002313600000000, 0.0002295500000000 ] - [ -0.0002388200000000, 0.0005260500000000, 0.0004596100000000 ] - [ -0.0005109300000000, 0.0002341600000000, 0.0006949500000000 ] - [ 0.0001773300000000, 0.0003173400000000, 0.0005324100000000 ] - [ 0.0003759500000000, -0.0001323600000000, -0.0003232600000000 ] - [ -0.0001913400000000, 0.0000890100000000, -0.0006447200000000 ] - [ -0.0000324000000000, 0.0025936900000000, 0.0006181200000000 ] - [ -0.0001871400000000, 0.0000259200000000, -0.0001027400000000 ] - [ -0.0001420000000000, 0.0018717400000000, 0.0007973900000000 ] - [ 0.0001376200000000, 0.0004856500000000, 0.0001208000000000 ] - [ -0.0006886400000000, 0.0002847900000000, 0.0030279000000000 ] - [ 0.0002738700000000, -0.0003724900000000, 0.0000147300000000 ] - [ -0.0000351300000000, -0.0025240800000000, 0.0033563800000000 ] - [ -0.0003292000000000, -0.0000493900000000, 0.0000758400000000 ] - [ 0.0001351100000000, 0.0000661100000000, 0.0002935800000000 ] - [ 0.0003069200000000, -0.0003169600000000, 0.0006315100000000 ] - [ 0.0004304900000000, -0.0014153500000000, -0.0010122500000000 ] - [ -0.0004944000000000, -0.0016788500000000, -0.0011868200000000 ] - [ 0.0077551300000000, -0.0729389800000000, -0.0354577800000000 ] - [ 0.0001162200000000, -0.0007844700000000, -0.0006261400000000 ] - [ 0.0000253300000000, 0.0004111400000000, 0.0003754500000000 ] - [ -0.0001304000000000, 0.0005989300000000, -0.0000052400000000 ] - [ 0.0003631600000000, 0.0005798000000000, 0.0006382700000000 ] - [ 0.0000830400000000, 0.0006427400000000, 0.0008329200000000 ] - [ -0.0002902400000000, -0.0006204300000000, 0.0000645000000000 ] - [ 0.0001244700000000, -0.0006881700000000, -0.0000940700000000 ] - [ -0.0000725100000000, 0.0009179500000000, 0.0003812100000000 ] - [ -0.0002486200000000, 0.0011629400000000, 0.0003542800000000 ] - [ -0.0003798400000000, 0.0005469500000000, -0.0007162300000000 ] - [ 0.0010300700000000, 0.0011968000000000, -0.0007273200000000 ] - [ -0.0005559300000000, -0.0021105700000000, -0.0016506900000000 ] - [ -0.0001694700000000, -0.0007560000000000, -0.0003481700000000 ] - [ -0.0001721800000000, 0.0000981900000000, 0.0013216700000000 ] - [ 0.0001103500000000, 0.0004393200000000, 0.0001126400000000 ] - [ -0.0088911500000000, 0.0011416500000000, 0.0010878700000000 ] - [ 0.0124124200000000, -0.0002493400000000, -0.0011664800000000 ] - [ 0.0005484100000000, -0.0003273300000000, 0.0001207200000000 ] - [ -0.0014735400000000, 0.0010867500000000, -0.0009561900000000 ] - [ 0.0000694700000000, 0.0040316500000000, -0.0022556000000000 ] - [ -0.0001983500000000, -0.0003756200000000, -0.0008656500000000 ] - [ 0.0006348900000000, 0.0014277200000000, -0.0023483300000000 ] - [ 0.0001648400000000, 0.0007510600000000, -0.0011293100000000 ] - [ -0.0041941300000000, -0.0112054900000000, -0.0069462100000000 ] - [ 0.0010480300000000, -0.0020196600000000, -0.0009714700000000 ] - [ -0.0005657700000000, 0.0006219400000000, -0.0277618000000000 ] - [ -0.0006110600000000, 0.0006995500000000, -0.0017025100000000 ] - [ 0.0004246200000000, 0.0007371200000000, 0.0014599400000000 ] - [ 0.0008682300000000, 0.0012625200000000, 0.0016929600000000 ] - [ 0.0003853600000000, -0.0008488000000000, 0.0002497200000000 ] - [ -0.0005360000000000, -0.0011157200000000, 0.0004591800000000 ] - [ 0.0000029200000000, 0.0004464800000000, -0.0015838500000000 ] - [ -0.0005664900000000, 0.0005620900000000, -0.0026554600000000 ] - [ 0.0000419800000000, -0.0002128200000000, 0.0017250400000000 ] - [ -0.0004790100000000, -0.0006639700000000, 0.0029983200000000 ] - [ 0.0022114800000000, -0.0089725900000000, 0.0005771900000000 ] - [ 0.0002360700000000, -0.0005523600000000, 0.0004479600000000 ] - [ -0.0001081000000000, -0.0002571100000000, -0.0015692300000000 ] - [ -0.0002176500000000, 0.0002840100000000, -0.0002331400000000 ] - [ 0.0048280400000000, 0.0153951700000000, -0.0044133800000000 ] - [ -0.0005491300000000, -0.0000914100000000, 0.0005047700000000 ] - [ -0.0000131500000000, 0.0006968300000000, -0.0077520000000000 ] - [ 0.0008194500000000, 0.0003748600000000, -0.0011859700000000 ] - [ -0.0002223700000000, 0.0004075400000000, -0.0007386700000000 ] - [ -0.0001891300000000, 0.0005061500000000, -0.0009483900000000 ] - [ 0.0007009900000000, -0.0002566300000000, 0.0013013300000000 ] - [ 0.0001647100000000, 0.0000415200000000, 0.0020089400000000 ] - [ 0.0066723400000000, 0.0623047400000000, 0.1195815200000000 ] - [ 0.0002152900000000, -0.0007886500000000, 0.0025088800000000 ] - [ 0.0004630600000000, 0.0010700100000000, -0.0023009300000000 ] - [ -0.0002832900000000, 0.0003806400000000, -0.0004450500000000 ] - [ -0.0004276200000000, 0.0008549900000000, -0.0011913200000000 ] - [ 0.0003747200000000, 0.0008273400000000, -0.0011909300000000 ] - [ 0.0001836500000000, -0.0004285500000000, -0.0001994400000000 ] - [ -0.0008267200000000, -0.0004254300000000, -0.0000242100000000 ] - [ -0.0006472300000000, 0.0001326100000000, -0.0013784500000000 ] - [ 0.0004742600000000, -0.0003997000000000, -0.0022238500000000 ] - [ 0.0085646700000000, 0.0003836000000000, -0.0007399300000000 ] - [ -0.0082225400000000, -0.0002708100000000, -0.0007311800000000 ] - [ 0.0002145100000000, 0.0001657900000000, 0.0022755700000000 ] - [ -0.0000897100000000, -0.0004217200000000, 0.0008237600000000 ] - [ 0.0001347700000000, 0.0005258100000000, -0.0013050200000000 ] - [ 0.0001707600000000, 0.0005536300000000, -0.0000276900000000 ]