# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8dac3975-7053-45a9-a103-68ecb55e5eec/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 Na3VS4 / P-42_1c (114) / materials id 29143](https://mdr.nims.go.jp/datasets/fd110c98-f02a-401a-94c8-375b118fa266) ## 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: "P-42_1c" number: 114 Hall_symbol: "P -4 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.366552400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.366552400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.850588420000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.074765110000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.925234890000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.425234890000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.574765110000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.214456820000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.785543180000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285543180000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714456820000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.455010920000000, 0.755510000000000, 0.350420580000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.755510000000000, 0.544989080000000, 0.649579420000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.244490000000000, 0.455010920000000, 0.649579420000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.544989080000000, 0.244490000000000, 0.350420580000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.044989080000000, 0.255510000000000, 0.149579420000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.955010920000000, 0.744490000000000, 0.149579420000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.255510000000000, 0.955010920000000, 0.850420580000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.744490000000000, 0.044989080000000, 0.850420580000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.199115900000000, 0.755227280000000, 0.433486400000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.755227280000000, 0.800884100000000, 0.566513600000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.244772720000000, 0.199115900000000, 0.566513600000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.800884100000000, 0.244772720000000, 0.433486400000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.300884100000000, 0.255227280000000, 0.066513600000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.699115900000000, 0.744772720000000, 0.066513600000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.255227280000000, 0.699115900000000, 0.933486400000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.744772720000000, 0.300884100000000, 0.933486400000000 ] mass: 22.989769 - symbol: S # 25 coordinates: [ 0.113206580000000, 0.609206360000000, 0.180048890000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.919479540000000, 0.161282530000000, 0.901427490000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.080520460000000, 0.838717470000000, 0.901427490000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.838717470000000, 0.919479540000000, 0.098572510000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.161282530000000, 0.080520460000000, 0.098572510000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.661282530000000, 0.419479540000000, 0.401427490000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.419479540000000, 0.338717470000000, 0.598572510000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.580520460000000, 0.661282530000000, 0.598572510000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.489227630000000, 0.684419010000000, 0.011097950000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.684419010000000, 0.510772370000000, 0.988902050000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.315580990000000, 0.489227630000000, 0.988902050000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.510772370000000, 0.315580990000000, 0.011097950000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.010772370000000, 0.184419010000000, 0.488902050000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.989227630000000, 0.815580990000000, 0.488902050000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.184419010000000, 0.989227630000000, 0.511097950000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.815580990000000, 0.010772370000000, 0.511097950000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.311161590000000, 0.870401390000000, 0.172767500000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.870401390000000, 0.688838410000000, 0.827232500000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.129598610000000, 0.311161590000000, 0.827232500000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.688838410000000, 0.129598610000000, 0.172767500000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.890793640000000, 0.386793420000000, 0.680048890000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.811161590000000, 0.629598610000000, 0.327232500000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.370401390000000, 0.811161590000000, 0.672767500000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.629598610000000, 0.188838410000000, 0.672767500000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.338717470000000, 0.580520460000000, 0.401427490000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.609206360000000, 0.886793420000000, 0.819951110000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.390793640000000, 0.113206580000000, 0.819951110000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.886793420000000, 0.390793640000000, 0.180048890000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.386793420000000, 0.109206360000000, 0.319951110000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.613206580000000, 0.890793640000000, 0.319951110000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.109206360000000, 0.613206580000000, 0.680048890000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.188838410000000, 0.370401390000000, 0.327232500000000 ] mass: 32.065000 - symbol: V # 57 coordinates: [ 0.261429550000000, 0.011221430000000, 0.276486210000000 ] mass: 50.941500 - symbol: V # 58 coordinates: [ 0.488778570000000, 0.238570450000000, 0.776486210000000 ] mass: 50.941500 - symbol: V # 59 coordinates: [ 0.511221430000000, 0.761429550000000, 0.776486210000000 ] mass: 50.941500 - symbol: V # 60 coordinates: [ 0.761429550000000, 0.488778570000000, 0.223513790000000 ] mass: 50.941500 - symbol: V # 61 coordinates: [ 0.238570450000000, 0.511221430000000, 0.223513790000000 ] mass: 50.941500 - symbol: V # 62 coordinates: [ 0.738570450000000, 0.988778570000000, 0.276486210000000 ] mass: 50.941500 - symbol: V # 63 coordinates: [ 0.988778570000000, 0.261429550000000, 0.723513790000000 ] mass: 50.941500 - symbol: V # 64 coordinates: [ 0.011221430000000, 0.738570450000000, 0.723513790000000 ] mass: 50.941500 reciprocal_lattice: # without 2pi - [ 0.074813607134776, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.074813607134776, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.127378986962610 ] # c*unit_cell: lattice: - [ 13.366552400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.366552400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.850588420000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.074765110000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.925234890000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.425234890000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.574765110000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.214456820000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.785543180000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285543180000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714456820000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.455010920000000, 0.755510000000000, 0.350420580000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.755510000000000, 0.544989080000000, 0.649579420000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.244490000000000, 0.455010920000000, 0.649579420000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.544989080000000, 0.244490000000000, 0.350420580000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.044989080000000, 0.255510000000000, 0.149579420000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.955010920000000, 0.744490000000000, 0.149579420000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.255510000000000, 0.955010920000000, 0.850420580000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.744490000000000, 0.044989080000000, 0.850420580000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.199115900000000, 0.755227280000000, 0.433486400000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.755227280000000, 0.800884100000000, 0.566513600000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.244772720000000, 0.199115900000000, 0.566513600000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.800884100000000, 0.244772720000000, 0.433486400000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.300884100000000, 0.255227280000000, 0.066513600000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.699115900000000, 0.744772720000000, 0.066513600000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.255227280000000, 0.699115900000000, 0.933486400000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.744772720000000, 0.300884100000000, 0.933486400000000 ] mass: 22.989769 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.113206580000000, 0.609206360000000, 0.180048890000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.919479540000000, 0.161282530000000, 0.901427490000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.080520460000000, 0.838717470000000, 0.901427490000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.838717470000000, 0.919479540000000, 0.098572510000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.161282530000000, 0.080520460000000, 0.098572510000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.661282530000000, 0.419479540000000, 0.401427490000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.419479540000000, 0.338717470000000, 0.598572510000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.580520460000000, 0.661282530000000, 0.598572510000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.489227630000000, 0.684419010000000, 0.011097950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.684419010000000, 0.510772370000000, 0.988902050000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.315580990000000, 0.489227630000000, 0.988902050000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.510772370000000, 0.315580990000000, 0.011097950000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.010772370000000, 0.184419010000000, 0.488902050000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.989227630000000, 0.815580990000000, 0.488902050000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.184419010000000, 0.989227630000000, 0.511097950000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.815580990000000, 0.010772370000000, 0.511097950000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.311161590000000, 0.870401390000000, 0.172767500000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.870401390000000, 0.688838410000000, 0.827232500000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.129598610000000, 0.311161590000000, 0.827232500000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.688838410000000, 0.129598610000000, 0.172767500000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.890793640000000, 0.386793420000000, 0.680048890000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.811161590000000, 0.629598610000000, 0.327232500000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.370401390000000, 0.811161590000000, 0.672767500000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.629598610000000, 0.188838410000000, 0.672767500000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.338717470000000, 0.580520460000000, 0.401427490000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.609206360000000, 0.886793420000000, 0.819951110000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.390793640000000, 0.113206580000000, 0.819951110000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.886793420000000, 0.390793640000000, 0.180048890000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.386793420000000, 0.109206360000000, 0.319951110000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.613206580000000, 0.890793640000000, 0.319951110000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.109206360000000, 0.613206580000000, 0.680048890000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.188838410000000, 0.370401390000000, 0.327232500000000 ] mass: 32.065000 reduced_to: 56 - symbol: V # 57 coordinates: [ 0.261429550000000, 0.011221430000000, 0.276486210000000 ] mass: 50.941500 reduced_to: 57 - symbol: V # 58 coordinates: [ 0.488778570000000, 0.238570450000000, 0.776486210000000 ] mass: 50.941500 reduced_to: 58 - symbol: V # 59 coordinates: [ 0.511221430000000, 0.761429550000000, 0.776486210000000 ] mass: 50.941500 reduced_to: 59 - symbol: V # 60 coordinates: [ 0.761429550000000, 0.488778570000000, 0.223513790000000 ] mass: 50.941500 reduced_to: 60 - symbol: V # 61 coordinates: [ 0.238570450000000, 0.511221430000000, 0.223513790000000 ] mass: 50.941500 reduced_to: 61 - symbol: V # 62 coordinates: [ 0.738570450000000, 0.988778570000000, 0.276486210000000 ] mass: 50.941500 reduced_to: 62 - symbol: V # 63 coordinates: [ 0.988778570000000, 0.261429550000000, 0.723513790000000 ] mass: 50.941500 reduced_to: 63 - symbol: V # 64 coordinates: [ 0.011221430000000, 0.738570450000000, 0.723513790000000 ] mass: 50.941500 reduced_to: 64supercell: lattice: - [ 13.366552400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.366552400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.701176840000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.037382555000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.537382555000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.462617445000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.962617445000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.212617445000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.712617445000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.287382555000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.787382555000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.107228410000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.607228410000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.392771590000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.892771590000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142771590000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642771590000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357228410000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857228410000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.455010920000000, 0.755510000000000, 0.175210290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.455010920000000, 0.755510000000000, 0.675210290000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.755510000000000, 0.544989080000000, 0.324789710000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.755510000000000, 0.544989080000000, 0.824789710000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.244490000000000, 0.455010920000000, 0.324789710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.244490000000000, 0.455010920000000, 0.824789710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.544989080000000, 0.244490000000000, 0.175210290000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.544989080000000, 0.244490000000000, 0.675210290000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.044989080000000, 0.255510000000000, 0.074789710000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.044989080000000, 0.255510000000000, 0.574789710000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.955010920000000, 0.744490000000000, 0.074789710000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.955010920000000, 0.744490000000000, 0.574789710000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.255510000000000, 0.955010920000000, 0.425210290000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.255510000000000, 0.955010920000000, 0.925210290000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.744490000000000, 0.044989080000000, 0.425210290000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.744490000000000, 0.044989080000000, 0.925210290000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.199115900000000, 0.755227280000000, 0.216743200000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.199115900000000, 0.755227280000000, 0.716743200000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.755227280000000, 0.800884100000000, 0.283256800000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 36 coordinates: [ 0.755227280000000, 0.800884100000000, 0.783256800000000 ] mass: 22.989769 reduced_to: 35 - symbol: Na # 37 coordinates: [ 0.244772720000000, 0.199115900000000, 0.283256800000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.244772720000000, 0.199115900000000, 0.783256800000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.800884100000000, 0.244772720000000, 0.216743200000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 40 coordinates: [ 0.800884100000000, 0.244772720000000, 0.716743200000000 ] mass: 22.989769 reduced_to: 39 - symbol: Na # 41 coordinates: [ 0.300884100000000, 0.255227280000000, 0.033256800000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.300884100000000, 0.255227280000000, 0.533256800000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.699115900000000, 0.744772720000000, 0.033256800000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.699115900000000, 0.744772720000000, 0.533256800000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 45 coordinates: [ 0.255227280000000, 0.699115900000000, 0.466743200000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.255227280000000, 0.699115900000000, 0.966743200000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.744772720000000, 0.300884100000000, 0.466743200000000 ] mass: 22.989769 reduced_to: 47 - symbol: Na # 48 coordinates: [ 0.744772720000000, 0.300884100000000, 0.966743200000000 ] mass: 22.989769 reduced_to: 47 - symbol: S # 49 coordinates: [ 0.113206580000000, 0.609206360000000, 0.090024445000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.113206580000000, 0.609206360000000, 0.590024445000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.919479540000000, 0.161282530000000, 0.450713745000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.919479540000000, 0.161282530000000, 0.950713745000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 53 coordinates: [ 0.080520460000000, 0.838717470000000, 0.450713745000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.080520460000000, 0.838717470000000, 0.950713745000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.838717470000000, 0.919479540000000, 0.049286255000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.838717470000000, 0.919479540000000, 0.549286255000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.161282530000000, 0.080520460000000, 0.049286255000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.161282530000000, 0.080520460000000, 0.549286255000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.661282530000000, 0.419479540000000, 0.200713745000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.661282530000000, 0.419479540000000, 0.700713745000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 61 coordinates: [ 0.419479540000000, 0.338717470000000, 0.299286255000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.419479540000000, 0.338717470000000, 0.799286255000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.580520460000000, 0.661282530000000, 0.299286255000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.580520460000000, 0.661282530000000, 0.799286255000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 65 coordinates: [ 0.489227630000000, 0.684419010000000, 0.005548975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.489227630000000, 0.684419010000000, 0.505548975000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.684419010000000, 0.510772370000000, 0.494451025000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.684419010000000, 0.510772370000000, 0.994451025000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.315580990000000, 0.489227630000000, 0.494451025000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.315580990000000, 0.489227630000000, 0.994451025000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.510772370000000, 0.315580990000000, 0.005548975000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.510772370000000, 0.315580990000000, 0.505548975000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 73 coordinates: [ 0.010772370000000, 0.184419010000000, 0.244451025000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.010772370000000, 0.184419010000000, 0.744451025000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.989227630000000, 0.815580990000000, 0.244451025000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.989227630000000, 0.815580990000000, 0.744451025000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 77 coordinates: [ 0.184419010000000, 0.989227630000000, 0.255548975000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.184419010000000, 0.989227630000000, 0.755548975000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.815580990000000, 0.010772370000000, 0.255548975000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.815580990000000, 0.010772370000000, 0.755548975000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.311161590000000, 0.870401390000000, 0.086383750000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.311161590000000, 0.870401390000000, 0.586383750000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.870401390000000, 0.688838410000000, 0.413616250000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 84 coordinates: [ 0.870401390000000, 0.688838410000000, 0.913616250000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 85 coordinates: [ 0.129598610000000, 0.311161590000000, 0.413616250000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.129598610000000, 0.311161590000000, 0.913616250000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.688838410000000, 0.129598610000000, 0.086383750000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 88 coordinates: [ 0.688838410000000, 0.129598610000000, 0.586383750000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 89 coordinates: [ 0.890793640000000, 0.386793420000000, 0.340024445000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.890793640000000, 0.386793420000000, 0.840024445000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.811161590000000, 0.629598610000000, 0.163616250000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.811161590000000, 0.629598610000000, 0.663616250000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.370401390000000, 0.811161590000000, 0.336383750000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.370401390000000, 0.811161590000000, 0.836383750000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.629598610000000, 0.188838410000000, 0.336383750000000 ] mass: 32.065000 reduced_to: 95 - symbol: S # 96 coordinates: [ 0.629598610000000, 0.188838410000000, 0.836383750000000 ] mass: 32.065000 reduced_to: 95 - symbol: S # 97 coordinates: [ 0.338717470000000, 0.580520460000000, 0.200713745000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.338717470000000, 0.580520460000000, 0.700713745000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.609206360000000, 0.886793420000000, 0.409975555000000 ] mass: 32.065000 reduced_to: 99 - symbol: S # 100 coordinates: [ 0.609206360000000, 0.886793420000000, 0.909975555000000 ] mass: 32.065000 reduced_to: 99 - symbol: S # 101 coordinates: [ 0.390793640000000, 0.113206580000000, 0.409975555000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.390793640000000, 0.113206580000000, 0.909975555000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.886793420000000, 0.390793640000000, 0.090024445000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 104 coordinates: [ 0.886793420000000, 0.390793640000000, 0.590024445000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 105 coordinates: [ 0.386793420000000, 0.109206360000000, 0.159975555000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.386793420000000, 0.109206360000000, 0.659975555000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.613206580000000, 0.890793640000000, 0.159975555000000 ] mass: 32.065000 reduced_to: 107 - symbol: S # 108 coordinates: [ 0.613206580000000, 0.890793640000000, 0.659975555000000 ] mass: 32.065000 reduced_to: 107 - symbol: S # 109 coordinates: [ 0.109206360000000, 0.613206580000000, 0.340024445000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.109206360000000, 0.613206580000000, 0.840024445000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.188838410000000, 0.370401390000000, 0.163616250000000 ] mass: 32.065000 reduced_to: 111 - symbol: S # 112 coordinates: [ 0.188838410000000, 0.370401390000000, 0.663616250000000 ] mass: 32.065000 reduced_to: 111 - symbol: V # 113 coordinates: [ 0.261429550000000, 0.011221430000000, 0.138243105000000 ] mass: 50.941500 reduced_to: 113 - symbol: V # 114 coordinates: [ 0.261429550000000, 0.011221430000000, 0.638243105000000 ] mass: 50.941500 reduced_to: 113 - symbol: V # 115 coordinates: [ 0.488778570000000, 0.238570450000000, 0.388243105000000 ] mass: 50.941500 reduced_to: 115 - symbol: V # 116 coordinates: [ 0.488778570000000, 0.238570450000000, 0.888243105000000 ] mass: 50.941500 reduced_to: 115 - symbol: V # 117 coordinates: [ 0.511221430000000, 0.761429550000000, 0.388243105000000 ] mass: 50.941500 reduced_to: 117 - symbol: V # 118 coordinates: [ 0.511221430000000, 0.761429550000000, 0.888243105000000 ] mass: 50.941500 reduced_to: 117 - symbol: V # 119 coordinates: [ 0.761429550000000, 0.488778570000000, 0.111756895000000 ] mass: 50.941500 reduced_to: 119 - symbol: V # 120 coordinates: [ 0.761429550000000, 0.488778570000000, 0.611756895000000 ] mass: 50.941500 reduced_to: 119 - symbol: V # 121 coordinates: [ 0.238570450000000, 0.511221430000000, 0.111756895000000 ] mass: 50.941500 reduced_to: 121 - symbol: V # 122 coordinates: [ 0.238570450000000, 0.511221430000000, 0.611756895000000 ] mass: 50.941500 reduced_to: 121 - symbol: V # 123 coordinates: [ 0.738570450000000, 0.988778570000000, 0.138243105000000 ] mass: 50.941500 reduced_to: 123 - symbol: V # 124 coordinates: [ 0.738570450000000, 0.988778570000000, 0.638243105000000 ] mass: 50.941500 reduced_to: 123 - symbol: V # 125 coordinates: [ 0.988778570000000, 0.261429550000000, 0.361756895000000 ] mass: 50.941500 reduced_to: 125 - symbol: V # 126 coordinates: [ 0.988778570000000, 0.261429550000000, 0.861756895000000 ] mass: 50.941500 reduced_to: 125 - symbol: V # 127 coordinates: [ 0.011221430000000, 0.738570450000000, 0.361756895000000 ] mass: 50.941500 reduced_to: 127 - symbol: V # 128 coordinates: [ 0.011221430000000, 0.738570450000000, 0.861756895000000 ] mass: 50.941500 reduced_to: 127displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0170761200000000, 0.0078918500000000, -0.0002918500000000 ] - [ -0.0000864600000000, 0.0000588000000000, -0.0002326800000000 ] - [ 0.0000108700000000, 0.0000022400000000, 0.0002314700000000 ] - [ 0.0000739900000000, 0.0000022000000000, 0.0002307000000000 ] - [ 0.0001044000000000, 0.0000003500000000, 0.0002317900000000 ] - [ 0.0000363700000000, 0.0000018200000000, 0.0002329300000000 ] - [ -0.0007408200000000, 0.0003063300000000, -0.0002330500000000 ] - [ -0.0003125600000000, 0.0003059500000000, -0.0002290700000000 ] - [ -0.0000992800000000, -0.0001928000000000, 0.0000020100000000 ] - [ -0.0000325200000000, -0.0000701800000000, 0.0000037500000000 ] - [ -0.0000443000000000, -0.0000682000000000, -0.0000054300000000 ] - [ -0.0000717100000000, -0.0003183800000000, -0.0000049900000000 ] - [ 0.0008755000000000, 0.0000866400000000, -0.0000040300000000 ] - [ 0.0000694600000000, -0.0000113100000000, -0.0000024800000000 ] - [ 0.0005506500000000, -0.0000169700000000, 0.0000053700000000 ] - [ 0.0002087800000000, 0.0000320400000000, 0.0000045300000000 ] - [ -0.0009270100000000, -0.0002540900000000, -0.0004793500000000 ] - [ -0.0001964100000000, -0.0004334900000000, -0.0004059600000000 ] - [ -0.0004155600000000, 0.0000923400000000, 0.0003803200000000 ] - [ -0.0003661600000000, 0.0000371500000000, 0.0003199000000000 ] - [ 0.0004687100000000, -0.0001231300000000, 0.0002712600000000 ] - [ 0.0005183200000000, -0.0001803100000000, 0.0003340700000000 ] - [ -0.0007134700000000, 0.0006306300000000, -0.0001793300000000 ] - [ 0.0000193000000000, 0.0004533100000000, -0.0002501600000000 ] - [ 0.0004041200000000, -0.0006521800000000, 0.0003068700000000 ] - [ 0.0001451100000000, -0.0004508900000000, 0.0003328600000000 ] - [ 0.0001882700000000, 0.0002327500000000, 0.0003471100000000 ] - [ -0.0000706900000000, 0.0004368700000000, 0.0003241100000000 ] - [ -0.0005570700000000, -0.0000056900000000, -0.0006169800000000 ] - [ 0.0010230000000000, 0.0002979400000000, 0.0010164500000000 ] - [ 0.0003250100000000, 0.0002106800000000, -0.0000350200000000 ] - [ 0.0019242800000000, 0.0005176800000000, -0.0016861200000000 ] - [ 0.0001827800000000, 0.0007627700000000, -0.0004745600000000 ] - [ -0.0000593100000000, 0.0002924600000000, -0.0001401100000000 ] - [ 0.0004743900000000, -0.0004016900000000, 0.0004324600000000 ] - [ 0.0004862500000000, 0.0000205800000000, -0.0000478500000000 ] - [ -0.0000875600000000, -0.0004667600000000, -0.0002561100000000 ] - [ -0.0000761800000000, -0.0000459500000000, 0.0002244600000000 ] - [ 0.0002475400000000, 0.0002015900000000, 0.0002973500000000 ] - [ 0.0000047800000000, -0.0002735600000000, -0.0000373700000000 ] - [ 0.0002949400000000, -0.0003459000000000, 0.0002684900000000 ] - [ 0.0000560000000000, 0.0002492400000000, 0.0000998100000000 ] - [ 0.0002319800000000, -0.0009123700000000, -0.0000910900000000 ] - [ -0.0000091400000000, -0.0003131400000000, 0.0000782100000000 ] - [ 0.0002680700000000, -0.0000184300000000, -0.0000853800000000 ] - [ 0.0002415600000000, 0.0002401200000000, 0.0002627200000000 ] - [ -0.0002971300000000, 0.0000467300000000, -0.0000901600000000 ] - [ -0.0003207100000000, 0.0003074400000000, -0.0004395900000000 ] - [ 0.0009991000000000, -0.0011012000000000, 0.0011767800000000 ] - [ 0.0010838400000000, -0.0010017000000000, 0.0011772100000000 ] - [ -0.0001619800000000, 0.0000399600000000, 0.0001089800000000 ] - [ -0.0003495300000000, -0.0000447000000000, 0.0003135400000000 ] - [ -0.0001141500000000, -0.0002780000000000, 0.0000494200000000 ] - [ -0.0002850700000000, -0.0003366600000000, -0.0001292400000000 ] - [ -0.0011838400000000, 0.0005175200000000, 0.0005439900000000 ] - [ -0.0001990700000000, 0.0000012200000000, -0.0001010100000000 ] - [ -0.0008449300000000, 0.0005520600000000, -0.0006860100000000 ] - [ 0.0001295000000000, 0.0000411300000000, -0.0000446700000000 ] - [ 0.0002156700000000, -0.0000789600000000, 0.0000340400000000 ] - [ 0.0002096100000000, 0.0000404100000000, 0.0000354200000000 ] - [ 0.0001128600000000, -0.0001490100000000, 0.0002003500000000 ] - [ -0.0001502100000000, 0.0003354200000000, -0.0003692600000000 ] - [ 0.0001684800000000, 0.0001577800000000, -0.0003708600000000 ] - [ -0.0000906400000000, 0.0006320800000000, 0.0001899200000000 ] - [ -0.0005749700000000, 0.0016018700000000, 0.0001638400000000 ] - [ -0.0007752600000000, 0.0013051000000000, 0.0009362800000000 ] - [ 0.0012801900000000, 0.0008338900000000, -0.0009798500000000 ] - [ 0.0013904100000000, 0.0008801300000000, -0.0008170900000000 ] - [ -0.0012762700000000, -0.0008144200000000, -0.0009803600000000 ] - [ -0.0011641900000000, -0.0007689400000000, -0.0011485700000000 ] - [ 0.0010833400000000, -0.0009162900000000, 0.0018582600000000 ] - [ 0.0008817900000000, -0.0012195900000000, 0.0010803100000000 ] - [ 0.0005543200000000, 0.0012946200000000, -0.0009617600000000 ] - [ 0.0007952100000000, 0.0012986700000000, -0.0009487300000000 ] - [ -0.0010999300000000, -0.0012378800000000, -0.0010381900000000 ] - [ -0.0008630800000000, -0.0012170300000000, -0.0010831700000000 ] - [ 0.0003040300000000, -0.0008994300000000, 0.0028015400000000 ] - [ 0.0012917800000000, -0.0008651000000000, 0.0009481400000000 ] - [ -0.0022496400000000, 0.0007522200000000, -0.0008386600000000 ] - [ -0.0012577200000000, 0.0007851200000000, 0.0010239500000000 ] - [ -0.0004472200000000, 0.0005498700000000, 0.0009384800000000 ] - [ -0.0001824300000000, -0.0001030300000000, -0.0000738500000000 ] - [ -0.0001425900000000, 0.0002178100000000, 0.0001086200000000 ] - [ -0.0004445400000000, 0.0002177200000000, 0.0002575600000000 ] - [ -0.0001432800000000, -0.0002480400000000, 0.0000201500000000 ] - [ -0.0004118500000000, -0.0002361600000000, -0.0001147500000000 ] - [ 0.0000836900000000, 0.0005617300000000, -0.0010392700000000 ] - [ 0.0002868500000000, -0.0001159300000000, -0.0000478700000000 ] - [ 0.0009309000000000, -0.0010252300000000, 0.0011739800000000 ] - [ 0.0010013400000000, -0.0010816000000000, 0.0011819200000000 ] - [ -0.0002786300000000, 0.0002395700000000, 0.0000729100000000 ] - [ -0.0002623300000000, 0.0000831000000000, 0.0001271200000000 ] - [ 0.0005221200000000, -0.0004257800000000, 0.0001817400000000 ] - [ 0.0010514000000000, -0.0009269200000000, -0.0000540600000000 ] - [ 0.0005434400000000, 0.0000322200000000, -0.0003187600000000 ] - [ 0.0010797300000000, -0.0004722000000000, -0.0000855900000000 ] - [ -0.0001207800000000, -0.0000426500000000, 0.0001057300000000 ] - [ -0.0001295200000000, 0.0000743200000000, 0.0001013400000000 ] - [ -0.0007186100000000, -0.0007983400000000, -0.0013108900000000 ] - [ 0.0027335200000000, -0.0007616800000000, -0.0032563600000000 ] - [ 0.0012762900000000, 0.0013676600000000, -0.0010498700000000 ] - [ 0.0046989200000000, 0.0014489300000000, 0.0008348600000000 ] - [ -0.0012025200000000, 0.0009216400000000, 0.0011898200000000 ] - [ -0.0011207200000000, 0.0010230000000000, 0.0011885400000000 ] - [ 0.0013093900000000, -0.0032417500000000, -0.0039029900000000 ] - [ -0.0011770500000000, -0.0011133000000000, -0.0012342300000000 ] - [ 0.0035665000000000, -0.0012560600000000, 0.0016065700000000 ] - [ 0.0010176200000000, 0.0009051700000000, -0.0011307100000000 ] - [ -0.0010747100000000, 0.0011564400000000, 0.0011888700000000 ] - [ -0.0009827200000000, 0.0010717000000000, 0.0011752800000000 ] - [ 0.0001929800000000, 0.0002616500000000, 0.0000449000000000 ] - [ 0.0002103600000000, 0.0001094000000000, -0.0000119600000000 ] - [ 0.0039831800000000, -0.0004679500000000, -0.0019321400000000 ] - [ -0.0005968900000000, 0.0012058300000000, 0.0007805300000000 ] - [ -0.0017223000000000, 0.0006316900000000, 0.0007560800000000 ] - [ -0.0035642500000000, -0.0013233200000000, 0.0007000400000000 ] - [ 0.0004802600000000, -0.0006458200000000, 0.0008281300000000 ] - [ -0.0013568500000000, -0.0025886300000000, 0.0008953900000000 ] - [ -0.0007636200000000, -0.0011858600000000, -0.0009709600000000 ] - [ -0.0006885400000000, -0.0011828000000000, -0.0007847300000000 ] - [ 0.0005164800000000, 0.0010147900000000, -0.0006180100000000 ] - [ 0.0005934200000000, 0.0010184800000000, -0.0008056800000000 ] - [ 0.0053158700000000, -0.0026918700000000, 0.0035752400000000 ] - [ 0.0006828500000000, -0.0009962600000000, 0.0008105900000000 ] - [ -0.0010473400000000, -0.0006643300000000, -0.0008925700000000 ] - [ -0.0007904000000000, -0.0003500900000000, -0.0009220600000000 ] - [ 0.0011508200000000, 0.0006096000000000, -0.0006905800000000 ] - [ 0.0014078600000000, 0.0009199300000000, -0.0006613700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0078915400000000, -0.0109155100000000, -0.0002542500000000 ] - [ 0.0000580300000000, -0.0000537200000000, -0.0002331700000000 ] - [ -0.0000005700000000, 0.0000138900000000, 0.0002311300000000 ] - [ 0.0000005600000000, 0.0000763400000000, 0.0002310100000000 ] - [ 0.0000020600000000, 0.0000052700000000, 0.0002326200000000 ] - [ -0.0000001900000000, 0.0000489500000000, 0.0002335100000000 ] - [ 0.0001217100000000, -0.0003145400000000, -0.0002335600000000 ] - [ 0.0001216900000000, -0.0007421300000000, -0.0002288100000000 ] - [ -0.0000122200000000, 0.0004384000000000, 0.0000048400000000 ] - [ 0.0000314500000000, 0.0001370700000000, 0.0000051100000000 ] - [ 0.0000012900000000, 0.0000622100000000, -0.0000076300000000 ] - [ 0.0000703900000000, 0.0006996800000000, -0.0000071800000000 ] - [ -0.0001010000000000, -0.0000502200000000, -0.0000057100000000 ] - [ -0.0000474600000000, -0.0000379900000000, -0.0000039900000000 ] - [ -0.0000738900000000, -0.0000061900000000, 0.0000065500000000 ] - [ -0.0000298200000000, -0.0000770200000000, 0.0000070300000000 ] - [ 0.0001226000000000, 0.0003045900000000, -0.0011928700000000 ] - [ -0.0000406900000000, -0.0004637600000000, -0.0000502300000000 ] - [ -0.0004523800000000, 0.0001357800000000, 0.0003308300000000 ] - [ -0.0005929900000000, 0.0003056100000000, 0.0003019300000000 ] - [ 0.0004288300000000, -0.0000777500000000, 0.0003181400000000 ] - [ 0.0002885900000000, 0.0000898700000000, 0.0003486200000000 ] - [ 0.0003389100000000, 0.0011976700000000, 0.0005512000000000 ] - [ 0.0001744200000000, 0.0004226100000000, -0.0006017200000000 ] - [ 0.0001016700000000, -0.0004079300000000, 0.0003735000000000 ] - [ 0.0000950200000000, -0.0004312100000000, 0.0003053500000000 ] - [ -0.0001144200000000, 0.0004783200000000, 0.0002774900000000 ] - [ -0.0001191000000000, 0.0004547800000000, 0.0003481200000000 ] - [ -0.0004277100000000, -0.0001788900000000, -0.0002980000000000 ] - [ -0.0000746800000000, -0.0007216900000000, -0.0001183400000000 ] - [ 0.0004551000000000, 0.0000381200000000, -0.0003513100000000 ] - [ 0.0008050000000000, -0.0005051700000000, -0.0005264000000000 ] - [ 0.0000313400000000, 0.0003481800000000, -0.0001682300000000 ] - [ 0.0000802500000000, 0.0002925900000000, 0.0000562800000000 ] - [ 0.0001996300000000, 0.0001445400000000, 0.0000284300000000 ] - [ -0.0000464100000000, 0.0000523600000000, 0.0003270100000000 ] - [ -0.0003635400000000, 0.0000768700000000, 0.0001462700000000 ] - [ -0.0006098900000000, -0.0000159600000000, -0.0001518100000000 ] - [ 0.0000972400000000, -0.0002149400000000, -0.0000099100000000 ] - [ 0.0001464300000000, -0.0002710100000000, -0.0002343000000000 ] - [ -0.0005352700000000, 0.0007306600000000, 0.0002471600000000 ] - [ 0.0000035600000000, 0.0003022200000000, 0.0000615000000000 ] - [ -0.0005946800000000, 0.0001640900000000, -0.0000688500000000 ] - [ -0.0000628600000000, -0.0002606900000000, 0.0001147800000000 ] - [ 0.0003052300000000, -0.0000289100000000, -0.0001104400000000 ] - [ 0.0005573300000000, 0.0001229200000000, -0.0001662500000000 ] - [ -0.0002581500000000, 0.0000384400000000, -0.0000659800000000 ] - [ -0.0000035000000000, 0.0001905900000000, -0.0000083600000000 ] - [ 0.0011490200000000, -0.0010894500000000, 0.0011886800000000 ] - [ 0.0011339900000000, -0.0010437400000000, 0.0011845500000000 ] - [ -0.0000037500000000, 0.0001741900000000, 0.0000683800000000 ] - [ -0.0000695300000000, 0.0001543100000000, 0.0000900200000000 ] - [ 0.0000351400000000, -0.0001566400000000, 0.0000780300000000 ] - [ -0.0000188100000000, -0.0001577900000000, 0.0000744800000000 ] - [ -0.0000412600000000, 0.0000964600000000, 0.0001330500000000 ] - [ -0.0001493200000000, -0.0000116800000000, -0.0000589700000000 ] - [ 0.0003114700000000, 0.0001188600000000, -0.0002558600000000 ] - [ 0.0002126900000000, 0.0000050600000000, -0.0000533700000000 ] - [ 0.0000817900000000, -0.0001501300000000, 0.0000792000000000 ] - [ 0.0000826500000000, -0.0001954600000000, 0.0001743600000000 ] - [ 0.0000032400000000, -0.0001974100000000, -0.0001142400000000 ] - [ 0.0004037600000000, -0.0009890900000000, 0.0005990800000000 ] - [ 0.0000400600000000, 0.0001345200000000, -0.0000301100000000 ] - [ 0.0004478600000000, -0.0006725000000000, -0.0007563700000000 ] - [ -0.0008124100000000, 0.0004460500000000, 0.0011922600000000 ] - [ -0.0008446300000000, 0.0012384500000000, 0.0010361000000000 ] - [ 0.0013037300000000, 0.0008004300000000, -0.0009427700000000 ] - [ 0.0013169700000000, 0.0006390100000000, -0.0009026300000000 ] - [ -0.0012707700000000, -0.0008431400000000, -0.0009839500000000 ] - [ -0.0012540200000000, -0.0010054300000000, -0.0010307200000000 ] - [ 0.0008425700000000, -0.0020977000000000, 0.0008108900000000 ] - [ 0.0008065500000000, -0.0013095000000000, 0.0009385600000000 ] - [ 0.0008373900000000, 0.0013359200000000, -0.0009562100000000 ] - [ 0.0008237300000000, 0.0013186800000000, -0.0008954700000000 ] - [ -0.0008133900000000, -0.0012118400000000, -0.0010175800000000 ] - [ -0.0008303800000000, -0.0012124000000000, -0.0011071200000000 ] - [ 0.0016025900000000, -0.0004998200000000, 0.0008428100000000 ] - [ 0.0012885400000000, -0.0007197500000000, 0.0009064900000000 ] - [ -0.0009661100000000, 0.0011466900000000, 0.0010950100000000 ] - [ -0.0012910500000000, 0.0009228100000000, 0.0010121300000000 ] - [ -0.0013981200000000, 0.0033653500000000, 0.0011076300000000 ] - [ -0.0003307100000000, 0.0002331500000000, -0.0000505700000000 ] - [ 0.0000448500000000, 0.0002313200000000, 0.0000476100000000 ] - [ 0.0001950100000000, 0.0001910200000000, 0.0000417100000000 ] - [ 0.0000297700000000, -0.0002403600000000, 0.0000748200000000 ] - [ 0.0002057500000000, -0.0002718700000000, 0.0000917100000000 ] - [ -0.0008890700000000, 0.0033490200000000, -0.0012062700000000 ] - [ 0.0001537000000000, 0.0001786900000000, -0.0000531500000000 ] - [ 0.0010011100000000, -0.0011001600000000, 0.0011826200000000 ] - [ 0.0010122100000000, -0.0011833000000000, 0.0011953100000000 ] - [ -0.0002633800000000, -0.0002089900000000, 0.0000021200000000 ] - [ -0.0002258300000000, -0.0002412200000000, -0.0000761700000000 ] - [ -0.0000369500000000, -0.0002264900000000, 0.0000069900000000 ] - [ -0.0006352800000000, -0.0002150000000000, -0.0006318200000000 ] - [ -0.0000507900000000, 0.0002454500000000, -0.0001282000000000 ] - [ -0.0006342100000000, 0.0002493600000000, 0.0005036400000000 ] - [ -0.0002748600000000, -0.0001288100000000, 0.0000397400000000 ] - [ -0.0002750200000000, -0.0001749000000000, -0.0000559200000000 ] - [ -0.0010294100000000, -0.0011053200000000, -0.0011404500000000 ] - [ -0.0032783700000000, -0.0000763300000000, 0.0008713800000000 ] - [ 0.0009857400000000, 0.0010867200000000, -0.0012236300000000 ] - [ -0.0013137500000000, 0.0021423600000000, -0.0033023900000000 ] - [ -0.0010715900000000, 0.0009486800000000, 0.0011814700000000 ] - [ -0.0010892300000000, 0.0009951400000000, 0.0011848800000000 ] - [ -0.0008409900000000, 0.0033720100000000, 0.0022923700000000 ] - [ -0.0008918700000000, -0.0007819600000000, -0.0010824000000000 ] - [ 0.0014425900000000, 0.0053809600000000, -0.0045880800000000 ] - [ 0.0013341200000000, 0.0012609800000000, -0.0012875900000000 ] - [ -0.0010117800000000, 0.0010904300000000, 0.0011820500000000 ] - [ -0.0009828800000000, 0.0009855100000000, 0.0011646000000000 ] - [ 0.0002184500000000, -0.0001605700000000, 0.0001049900000000 ] - [ 0.0002569100000000, -0.0001906600000000, 0.0001815700000000 ] - [ -0.0025688300000000, -0.0041831400000000, -0.0006849800000000 ] - [ -0.0007883000000000, 0.0008799300000000, 0.0008513900000000 ] - [ -0.0010784900000000, 0.0006930700000000, 0.0008496400000000 ] - [ -0.0003836600000000, 0.0030853600000000, -0.0005359700000000 ] - [ 0.0011215600000000, -0.0005909000000000, 0.0007372500000000 ] - [ 0.0018335300000000, 0.0018081100000000, 0.0021022300000000 ] - [ -0.0006483100000000, -0.0009993000000000, -0.0008756900000000 ] - [ -0.0005201000000000, -0.0009262100000000, -0.0008583800000000 ] - [ 0.0006363600000000, 0.0012004500000000, -0.0007137200000000 ] - [ 0.0007674100000000, 0.0012729800000000, -0.0007362900000000 ] - [ -0.0012978400000000, -0.0063952000000000, 0.0022737800000000 ] - [ 0.0005050000000000, -0.0013195700000000, 0.0007431700000000 ] - [ -0.0011222600000000, -0.0006613800000000, -0.0008471400000000 ] - [ -0.0012051800000000, -0.0006643200000000, -0.0009403100000000 ] - [ 0.0010744300000000, 0.0006214600000000, -0.0007424100000000 ] - [ 0.0009918100000000, 0.0006131000000000, -0.0006429500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0209598500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000464500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003562000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001901600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001949500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001869300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015153100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014873300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002373400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002120400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000526400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001416100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000220700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000360300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002101300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001714900000000 ] - [ -0.0002227800000000, -0.0015195600000000, -0.0001769400000000 ] - [ -0.0001059300000000, -0.0004344000000000, 0.0000414000000000 ] - [ -0.0004614500000000, 0.0000702500000000, 0.0003421400000000 ] - [ -0.0006536100000000, 0.0002257800000000, 0.0002640700000000 ] - [ 0.0004614500000000, -0.0000702500000000, 0.0003421400000000 ] - [ 0.0006536100000000, -0.0002257800000000, 0.0002640700000000 ] - [ 0.0002227800000000, 0.0015195600000000, -0.0001769400000000 ] - [ 0.0001059300000000, 0.0004344000000000, 0.0000414000000000 ] - [ 0.0000241600000000, -0.0002428600000000, 0.0002674900000000 ] - [ 0.0001340800000000, -0.0004260700000000, 0.0004181700000000 ] - [ -0.0000241600000000, 0.0002428600000000, 0.0002674900000000 ] - [ -0.0001340800000000, 0.0004260700000000, 0.0004181700000000 ] - [ -0.0003986600000000, -0.0001441400000000, -0.0000244600000000 ] - [ 0.0009320200000000, 0.0000720500000000, -0.0005874500000000 ] - [ 0.0003986600000000, 0.0001441400000000, -0.0000244600000000 ] - [ -0.0009320200000000, -0.0000720500000000, -0.0005874500000000 ] - [ -0.0000843100000000, 0.0000040300000000, 0.0000419400000000 ] - [ 0.0001583800000000, 0.0003256200000000, 0.0000188000000000 ] - [ 0.0004091000000000, -0.0002660900000000, 0.0003687300000000 ] - [ -0.0001142400000000, 0.0000323000000000, 0.0003270400000000 ] - [ -0.0004091000000000, 0.0002660900000000, 0.0003687300000000 ] - [ 0.0001142400000000, -0.0000323000000000, 0.0003270400000000 ] - [ 0.0000843100000000, -0.0000040300000000, 0.0000419400000000 ] - [ -0.0001583800000000, -0.0003256200000000, 0.0000188000000000 ] - [ 0.0003460900000000, 0.0005099000000000, -0.0005903900000000 ] - [ 0.0000019200000000, 0.0002812000000000, 0.0002449700000000 ] - [ -0.0003460900000000, -0.0005099000000000, -0.0005903900000000 ] - [ -0.0000019200000000, -0.0002812000000000, 0.0002449700000000 ] - [ 0.0002723600000000, -0.0000764700000000, 0.0000337000000000 ] - [ 0.0005311400000000, -0.0001464100000000, -0.0004302000000000 ] - [ -0.0002723600000000, 0.0000764700000000, 0.0000337000000000 ] - [ -0.0005311400000000, 0.0001464100000000, -0.0004302000000000 ] - [ 0.0010055800000000, -0.0008698000000000, 0.0012185800000000 ] - [ 0.0009588500000000, -0.0008916700000000, 0.0011222900000000 ] - [ 0.0000125200000000, 0.0002305500000000, -0.0001075800000000 ] - [ -0.0001329800000000, -0.0001428600000000, 0.0004448900000000 ] - [ -0.0000125200000000, -0.0002305500000000, -0.0001075800000000 ] - [ 0.0001329800000000, 0.0001428600000000, 0.0004448900000000 ] - [ -0.0008812200000000, 0.0004781500000000, 0.0009078500000000 ] - [ -0.0000001200000000, -0.0001207800000000, -0.0003115200000000 ] - [ 0.0008812200000000, -0.0004781500000000, 0.0009078500000000 ] - [ 0.0000001200000000, 0.0001207800000000, -0.0003115200000000 ] - [ 0.0001239100000000, -0.0000977200000000, 0.0001725100000000 ] - [ 0.0004694200000000, 0.0001405500000000, -0.0002396900000000 ] - [ -0.0000576800000000, -0.0002444400000000, -0.0001678200000000 ] - [ -0.0003202200000000, 0.0005992500000000, -0.0006825700000000 ] - [ 0.0000576800000000, 0.0002444400000000, -0.0001678200000000 ] - [ 0.0003202200000000, -0.0005992500000000, -0.0006825700000000 ] - [ -0.0009906200000000, 0.0005766300000000, 0.0024765600000000 ] - [ -0.0007814500000000, 0.0014695400000000, 0.0005604300000000 ] - [ 0.0011232600000000, 0.0008603900000000, -0.0012982500000000 ] - [ 0.0017023500000000, 0.0007674100000000, -0.0003729400000000 ] - [ -0.0011232600000000, -0.0008603900000000, -0.0012982500000000 ] - [ -0.0017023500000000, -0.0007674100000000, -0.0003729400000000 ] - [ 0.0009906200000000, -0.0005766300000000, 0.0024765600000000 ] - [ 0.0007814500000000, -0.0014695400000000, 0.0005604300000000 ] - [ 0.0008361600000000, 0.0009661200000000, -0.0013659900000000 ] - [ 0.0008176300000000, 0.0013489800000000, -0.0008357800000000 ] - [ -0.0008361600000000, -0.0009661200000000, -0.0013659900000000 ] - [ -0.0008176300000000, -0.0013489800000000, -0.0008357800000000 ] - [ 0.0017846200000000, -0.0006116200000000, 0.0001115800000000 ] - [ 0.0012613100000000, -0.0007689000000000, 0.0006977000000000 ] - [ -0.0017846200000000, 0.0006116200000000, 0.0001115800000000 ] - [ -0.0012613100000000, 0.0007689000000000, 0.0006977000000000 ] - [ -0.0004548200000000, 0.0007633200000000, 0.0009875500000000 ] - [ -0.0002430200000000, -0.0000231000000000, -0.0002169300000000 ] - [ 0.0001627800000000, 0.0003231000000000, -0.0000711000000000 ] - [ 0.0001944500000000, 0.0002820800000000, 0.0001382200000000 ] - [ -0.0001627800000000, -0.0003231000000000, -0.0000711000000000 ] - [ -0.0001944500000000, -0.0002820800000000, 0.0001382200000000 ] - [ 0.0004548200000000, -0.0007633200000000, 0.0009875500000000 ] - [ 0.0002430200000000, 0.0000231000000000, -0.0002169300000000 ] - [ 0.0010967200000000, -0.0012400800000000, 0.0011690700000000 ] - [ 0.0011519500000000, -0.0011899300000000, 0.0012227700000000 ] - [ -0.0001770800000000, 0.0003728600000000, 0.0001928800000000 ] - [ -0.0001719500000000, -0.0001090100000000, -0.0000432200000000 ] - [ -0.0001670200000000, -0.0000200800000000, -0.0003604900000000 ] - [ -0.0006195800000000, -0.0003732400000000, -0.0005339100000000 ] - [ 0.0001670200000000, 0.0000200800000000, -0.0003604900000000 ] - [ 0.0006195800000000, 0.0003732400000000, -0.0005339100000000 ] - [ -0.0001239100000000, 0.0000977200000000, 0.0001725100000000 ] - [ -0.0004694200000000, -0.0001405500000000, -0.0002396900000000 ] - [ -0.0009112700000000, -0.0009442800000000, -0.0013385600000000 ] - [ -0.0045230700000000, -0.0012644500000000, 0.0017210000000000 ] - [ 0.0009112700000000, 0.0009442800000000, -0.0013385600000000 ] - [ 0.0045230700000000, 0.0012644500000000, 0.0017210000000000 ] - [ -0.0010055800000000, 0.0008698000000000, 0.0012185800000000 ] - [ -0.0009588500000000, 0.0008916700000000, 0.0011222900000000 ] - [ -0.0020965600000000, 0.0030435600000000, 0.0033876400000000 ] - [ -0.0013795100000000, -0.0011783100000000, -0.0013833100000000 ] - [ 0.0020965600000000, -0.0030435600000000, 0.0033876400000000 ] - [ 0.0013795100000000, 0.0011783100000000, -0.0013833100000000 ] - [ -0.0010967200000000, 0.0012400800000000, 0.0011690700000000 ] - [ -0.0011519500000000, 0.0011899300000000, 0.0012227700000000 ] - [ 0.0001770800000000, -0.0003728600000000, 0.0001928800000000 ] - [ 0.0001719500000000, 0.0001090100000000, -0.0000432200000000 ] - [ -0.0041137600000000, -0.0008593500000000, 0.0004901300000000 ] - [ -0.0004621900000000, 0.0011578700000000, 0.0010766600000000 ] - [ -0.0011914400000000, 0.0009053400000000, 0.0011526700000000 ] - [ -0.0031379900000000, -0.0027010500000000, 0.0012725900000000 ] - [ 0.0011914400000000, -0.0009053400000000, 0.0011526700000000 ] - [ 0.0031379900000000, 0.0027010500000000, 0.0012725900000000 ] - [ -0.0009575600000000, -0.0011504300000000, -0.0014128300000000 ] - [ -0.0007912000000000, -0.0011113700000000, -0.0003699000000000 ] - [ 0.0009575600000000, 0.0011504300000000, -0.0014128300000000 ] - [ 0.0007912000000000, 0.0011113700000000, -0.0003699000000000 ] - [ 0.0041137600000000, 0.0008593500000000, 0.0004901300000000 ] - [ 0.0004621900000000, -0.0011578700000000, 0.0010766600000000 ] - [ -0.0011323800000000, -0.0004710700000000, -0.0003798600000000 ] - [ -0.0009569000000000, -0.0003377200000000, -0.0010438500000000 ] - [ 0.0011323800000000, 0.0004710700000000, -0.0003798600000000 ] - [ 0.0009569000000000, 0.0003377200000000, -0.0010438500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0204776500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004258600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001041100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002726400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002713300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002789600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019542400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019786400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002476700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002143800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000602700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001346500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000302700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000320700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002027500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001813200000000 ] - [ 0.0000061600000000, 0.0006299300000000, -0.0004672700000000 ] - [ -0.0001129400000000, -0.0004561300000000, -0.0006913700000000 ] - [ -0.0004231800000000, 0.0001454500000000, 0.0003061400000000 ] - [ -0.0002252800000000, -0.0000095700000000, 0.0003860300000000 ] - [ 0.0004231800000000, -0.0001454500000000, 0.0003061400000000 ] - [ 0.0002252800000000, 0.0000095700000000, 0.0003860300000000 ] - [ -0.0000061600000000, -0.0006299300000000, -0.0004672700000000 ] - [ 0.0001129400000000, 0.0004561300000000, -0.0006913700000000 ] - [ 0.0001900800000000, -0.0006399100000000, 0.0003817600000000 ] - [ 0.0000808000000000, -0.0004568700000000, 0.0002334500000000 ] - [ -0.0001900800000000, 0.0006399100000000, 0.0003817600000000 ] - [ -0.0000808000000000, 0.0004568700000000, 0.0002334500000000 ] - [ -0.0004801600000000, -0.0000718700000000, -0.0006238000000000 ] - [ -0.0018233900000000, -0.0002885100000000, -0.0000521900000000 ] - [ 0.0004801600000000, 0.0000718700000000, -0.0006238000000000 ] - [ 0.0018233900000000, 0.0002885100000000, -0.0000521900000000 ] - [ 0.0000166600000000, 0.0005639800000000, -0.0002150500000000 ] - [ -0.0002304700000000, 0.0002394800000000, -0.0001967900000000 ] - [ 0.0001544000000000, 0.0003351700000000, -0.0001925700000000 ] - [ 0.0006811700000000, 0.0000368900000000, -0.0001533000000000 ] - [ -0.0001544000000000, -0.0003351700000000, -0.0001925700000000 ] - [ -0.0006811700000000, -0.0000368900000000, -0.0001533000000000 ] - [ -0.0000166600000000, -0.0005639800000000, -0.0002150500000000 ] - [ 0.0002304700000000, -0.0002394800000000, -0.0001967900000000 ] - [ -0.0002794500000000, 0.0000569300000000, 0.0007639900000000 ] - [ 0.0000669300000000, 0.0002866500000000, -0.0000699800000000 ] - [ 0.0002794500000000, -0.0000569300000000, 0.0007639900000000 ] - [ -0.0000669300000000, -0.0002866500000000, -0.0000699800000000 ] - [ 0.0002934600000000, 0.0000062200000000, -0.0002123500000000 ] - [ 0.0000368300000000, 0.0000739700000000, 0.0002572700000000 ] - [ -0.0002934600000000, -0.0000062200000000, -0.0002123500000000 ] - [ -0.0000368300000000, -0.0000739700000000, 0.0002572700000000 ] - [ 0.0012112100000000, -0.0011596500000000, 0.0011509100000000 ] - [ 0.0012551200000000, -0.0011356700000000, 0.0012471300000000 ] - [ -0.0000394100000000, 0.0001148300000000, 0.0002328200000000 ] - [ 0.0000911200000000, 0.0004669600000000, -0.0002960700000000 ] - [ 0.0000394100000000, -0.0001148300000000, 0.0002328200000000 ] - [ -0.0000911200000000, -0.0004669600000000, -0.0002960700000000 ] - [ 0.0005061700000000, -0.0004862600000000, -0.0010045700000000 ] - [ -0.0003845400000000, 0.0001218200000000, 0.0002254600000000 ] - [ -0.0005061700000000, 0.0004862600000000, -0.0010045700000000 ] - [ 0.0003845400000000, -0.0001218200000000, 0.0002254600000000 ] - [ 0.0002332400000000, 0.0000785200000000, -0.0000583200000000 ] - [ -0.0001171900000000, -0.0001622200000000, 0.0003578700000000 ] - [ 0.0000173600000000, -0.0000810600000000, 0.0000214000000000 ] - [ 0.0003160600000000, -0.0009726900000000, 0.0005869400000000 ] - [ -0.0000173600000000, 0.0000810600000000, 0.0000214000000000 ] - [ -0.0003160600000000, 0.0009726900000000, 0.0005869400000000 ] - [ -0.0006477200000000, 0.0020131700000000, -0.0005867900000000 ] - [ -0.0008691500000000, 0.0010784200000000, 0.0014131000000000 ] - [ 0.0014509500000000, 0.0007825800000000, -0.0006236500000000 ] - [ 0.0008667800000000, 0.0008757700000000, -0.0015520600000000 ] - [ -0.0014509500000000, -0.0007825800000000, -0.0006236500000000 ] - [ -0.0008667800000000, -0.0008757700000000, -0.0015520600000000 ] - [ 0.0006477200000000, -0.0020131700000000, -0.0005867900000000 ] - [ 0.0008691500000000, -0.0010784200000000, 0.0014131000000000 ] - [ 0.0008088100000000, 0.0015974400000000, -0.0005720100000000 ] - [ 0.0008318600000000, 0.0011946700000000, -0.0011399200000000 ] - [ -0.0008088100000000, -0.0015974400000000, -0.0005720100000000 ] - [ -0.0008318600000000, -0.0011946700000000, -0.0011399200000000 ] - [ 0.0008027100000000, -0.0010284700000000, 0.0017812800000000 ] - [ 0.0013388500000000, -0.0008701200000000, 0.0011819900000000 ] - [ -0.0008027100000000, 0.0010284700000000, 0.0017812800000000 ] - [ -0.0013388500000000, 0.0008701200000000, 0.0011819900000000 ] - [ -0.0000415100000000, -0.0006847800000000, -0.0010782600000000 ] - [ -0.0002548100000000, 0.0001078200000000, 0.0001239200000000 ] - [ -0.0001283200000000, 0.0001572100000000, 0.0001862400000000 ] - [ -0.0001901200000000, 0.0001882500000000, -0.0000106500000000 ] - [ 0.0001283200000000, -0.0001572100000000, 0.0001862400000000 ] - [ 0.0001901200000000, -0.0001882500000000, -0.0000106500000000 ] - [ 0.0000415100000000, 0.0006847800000000, -0.0010782600000000 ] - [ 0.0002548100000000, -0.0001078200000000, 0.0001239200000000 ] - [ 0.0009214100000000, -0.0009624200000000, 0.0011995000000000 ] - [ 0.0008448100000000, -0.0009839100000000, 0.0011389300000000 ] - [ -0.0003079300000000, -0.0004222100000000, -0.0000847100000000 ] - [ -0.0003125900000000, 0.0000618200000000, 0.0001533900000000 ] - [ 0.0001709300000000, -0.0004486200000000, 0.0002332200000000 ] - [ 0.0006907700000000, -0.0001152500000000, 0.0004359000000000 ] - [ -0.0001709300000000, 0.0004486200000000, 0.0002332200000000 ] - [ -0.0006907700000000, 0.0001152500000000, 0.0004359000000000 ] - [ -0.0002332400000000, -0.0000785200000000, -0.0000583200000000 ] - [ 0.0001171900000000, 0.0001622200000000, 0.0003578700000000 ] - [ -0.0010863200000000, -0.0012298900000000, -0.0010242400000000 ] - [ 0.0025709100000000, -0.0010626500000000, -0.0041947800000000 ] - [ 0.0010863200000000, 0.0012298900000000, -0.0010242400000000 ] - [ -0.0025709100000000, 0.0010626500000000, -0.0041947800000000 ] - [ -0.0012112100000000, 0.0011596500000000, 0.0011509100000000 ] - [ -0.0012551200000000, 0.0011356700000000, 0.0012471300000000 ] - [ -0.0002509000000000, -0.0049855900000000, -0.0056553600000000 ] - [ -0.0008665000000000, -0.0008761500000000, -0.0009910000000000 ] - [ 0.0002509000000000, 0.0049855900000000, -0.0056553600000000 ] - [ 0.0008665000000000, 0.0008761500000000, -0.0009910000000000 ] - [ -0.0009214100000000, 0.0009624200000000, 0.0011995000000000 ] - [ -0.0008448100000000, 0.0009839100000000, 0.0011389300000000 ] - [ 0.0003079300000000, 0.0004222100000000, -0.0000847100000000 ] - [ 0.0003125900000000, -0.0000618200000000, 0.0001533900000000 ] - [ 0.0028101100000000, 0.0030441100000000, 0.0011153600000000 ] - [ -0.0008347300000000, 0.0010314100000000, 0.0005362300000000 ] - [ -0.0009970000000000, 0.0003820700000000, 0.0004527600000000 ] - [ 0.0009461300000000, 0.0040032900000000, 0.0003351000000000 ] - [ 0.0009970000000000, -0.0003820700000000, 0.0004527600000000 ] - [ -0.0009461300000000, -0.0040032900000000, 0.0003351000000000 ] - [ -0.0003322700000000, -0.0010386700000000, -0.0001946400000000 ] - [ -0.0005018500000000, -0.0010754500000000, -0.0012435300000000 ] - [ 0.0003322700000000, 0.0010386700000000, -0.0001946400000000 ] - [ 0.0005018500000000, 0.0010754500000000, -0.0012435300000000 ] - [ -0.0028101100000000, -0.0030441100000000, 0.0011153600000000 ] - [ 0.0008347300000000, -0.0010314100000000, 0.0005362300000000 ] - [ -0.0010536300000000, -0.0008189700000000, -0.0012255300000000 ] - [ -0.0012293700000000, -0.0009509000000000, -0.0005622500000000 ] - [ 0.0010536300000000, 0.0008189700000000, -0.0012255300000000 ] - [ 0.0012293700000000, 0.0009509000000000, -0.0005622500000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001016200000000, -0.0000125800000000, -0.0002330500000000 ] - [ -0.0000350100000000, 0.0000307000000000, -0.0002311100000000 ] - [ 0.0000617900000000, 0.0000687600000000, 0.0002314600000000 ] - [ 0.0007009200000000, 0.0003184600000000, 0.0002305800000000 ] - [ 0.0008779200000000, 0.0000985700000000, 0.0002341400000000 ] - [ 0.0000729000000000, 0.0000460300000000, 0.0002336000000000 ] - [ -0.0000780600000000, 0.0000304400000000, -0.0002317100000000 ] - [ -0.0000071400000000, -0.0000192900000000, -0.0002315000000000 ] - [ -0.0215495300000000, 0.0068353400000000, -0.0001195000000000 ] - [ -0.0000609400000000, -0.0000417800000000, 0.0000054500000000 ] - [ -0.0003560200000000, -0.0000012700000000, -0.0000063600000000 ] - [ -0.0012534300000000, -0.0000006300000000, -0.0000001100000000 ] - [ 0.0001012300000000, -0.0000350500000000, -0.0000046400000000 ] - [ 0.0000163000000000, -0.0000254400000000, -0.0000042400000000 ] - [ 0.0000514600000000, -0.0000482700000000, 0.0000067900000000 ] - [ 0.0000447600000000, -0.0000488100000000, 0.0000053000000000 ] - [ -0.0007912700000000, -0.0010225300000000, -0.0004296500000000 ] - [ -0.0001473700000000, -0.0004388500000000, -0.0003106300000000 ] - [ -0.0002634600000000, 0.0003124000000000, 0.0009735200000000 ] - [ -0.0002736700000000, 0.0002529100000000, -0.0001964900000000 ] - [ 0.0006150000000000, 0.0000999400000000, -0.0003189700000000 ] - [ 0.0006069200000000, 0.0000387700000000, 0.0008471100000000 ] - [ -0.0005827200000000, -0.0001320200000000, -0.0002274500000000 ] - [ 0.0000675600000000, 0.0004446700000000, -0.0003422100000000 ] - [ 0.0007321400000000, -0.0004895500000000, 0.0004181900000000 ] - [ 0.0001489400000000, -0.0004424500000000, 0.0003260000000000 ] - [ 0.0005177200000000, 0.0003989300000000, 0.0002349900000000 ] - [ -0.0000650000000000, 0.0004446300000000, 0.0003293400000000 ] - [ -0.0004555600000000, -0.0000880500000000, -0.0003460500000000 ] - [ -0.0004672000000000, -0.0001312900000000, -0.0002695000000000 ] - [ 0.0004282000000000, 0.0001270300000000, -0.0003046600000000 ] - [ 0.0004165500000000, 0.0000852400000000, -0.0003834100000000 ] - [ 0.0001214400000000, -0.0002780900000000, -0.0003707700000000 ] - [ -0.0000432500000000, 0.0002539500000000, -0.0000823800000000 ] - [ 0.0002901700000000, 0.0002480900000000, 0.0003162100000000 ] - [ 0.0002852800000000, 0.0000589200000000, 0.0000823300000000 ] - [ -0.0002736000000000, 0.0001811000000000, -0.0001384700000000 ] - [ -0.0002778900000000, -0.0000078400000000, 0.0000938200000000 ] - [ 0.0001879300000000, -0.0008402400000000, 0.0001934700000000 ] - [ 0.0000213600000000, -0.0003113200000000, -0.0000947500000000 ] - [ 0.0000507300000000, 0.0010393700000000, 0.0004592700000000 ] - [ 0.0000527500000000, 0.0002990200000000, 0.0000870100000000 ] - [ -0.0000132900000000, 0.0004804700000000, -0.0002836300000000 ] - [ -0.0000115200000000, -0.0002639100000000, 0.0000905400000000 ] - [ 0.0002495100000000, -0.0000885200000000, -0.0001570700000000 ] - [ 0.0002752500000000, -0.0006407000000000, 0.0002743200000000 ] - [ -0.0003138400000000, -0.0000236200000000, -0.0000172600000000 ] - [ -0.0002862000000000, -0.0005765400000000, -0.0004519900000000 ] - [ -0.0010000600000000, 0.0001939000000000, 0.0009439000000000 ] - [ 0.0010715400000000, -0.0010050300000000, 0.0011751700000000 ] - [ -0.0000198500000000, 0.0001985600000000, 0.0000597300000000 ] - [ -0.0001347000000000, 0.0001773800000000, 0.0003139700000000 ] - [ 0.0000264300000000, -0.0001195600000000, 0.0000971900000000 ] - [ -0.0000834000000000, -0.0001330600000000, -0.0001483500000000 ] - [ -0.0002069700000000, -0.0000663500000000, -0.0000146600000000 ] - [ -0.0001838900000000, -0.0000049000000000, -0.0000633300000000 ] - [ 0.0001408600000000, -0.0000405600000000, -0.0001101100000000 ] - [ 0.0001539000000000, 0.0000270400000000, -0.0000706100000000 ] - [ 0.0052658600000000, -0.0031461900000000, 0.0046104300000000 ] - [ 0.0001783300000000, 0.0000048400000000, 0.0001412900000000 ] - [ 0.0005091100000000, -0.0006371900000000, 0.0005411300000000 ] - [ 0.0002193700000000, -0.0003204300000000, -0.0000649300000000 ] - [ 0.0005473300000000, -0.0003057400000000, -0.0006824900000000 ] - [ 0.0002712700000000, -0.0000104200000000, -0.0000983500000000 ] - [ -0.0007503200000000, 0.0009300100000000, 0.0012496700000000 ] - [ -0.0007750500000000, 0.0013672000000000, 0.0008217300000000 ] - [ 0.0012540600000000, 0.0008178300000000, -0.0010737600000000 ] - [ 0.0027506200000000, 0.0012953100000000, -0.0020436700000000 ] - [ -0.0013118200000000, -0.0008288200000000, -0.0008702800000000 ] - [ 0.0000833700000000, -0.0003528700000000, 0.0000463800000000 ] - [ 0.0008994200000000, -0.0015860500000000, 0.0007563700000000 ] - [ 0.0008763800000000, -0.0011770100000000, 0.0011569000000000 ] - [ 0.0006491000000000, 0.0013066300000000, -0.0008716300000000 ] - [ 0.0007822500000000, 0.0013168400000000, -0.0009284600000000 ] - [ -0.0010054100000000, -0.0012269600000000, -0.0011293900000000 ] - [ -0.0008724600000000, -0.0012141100000000, -0.0010757100000000 ] - [ 0.0011991100000000, -0.0008419400000000, 0.0011258700000000 ] - [ 0.0012657000000000, -0.0008211700000000, 0.0009885700000000 ] - [ -0.0013626500000000, 0.0008050100000000, 0.0008203800000000 ] - [ -0.0012905300000000, 0.0008270300000000, 0.0009701600000000 ] - [ -0.0002323400000000, 0.0003549800000000, -0.0000423400000000 ] - [ -0.0002188400000000, 0.0000042000000000, -0.0000586200000000 ] - [ -0.0003403800000000, 0.0001001100000000, 0.0000480200000000 ] - [ -0.0006483900000000, -0.0000469700000000, 0.0003232500000000 ] - [ -0.0003415500000000, -0.0003660100000000, 0.0000793200000000 ] - [ -0.0006369600000000, -0.0005088400000000, -0.0001895500000000 ] - [ 0.0002488000000000, 0.0003145900000000, -0.0000667600000000 ] - [ 0.0002561100000000, -0.0000222100000000, -0.0000567100000000 ] - [ 0.0005245700000000, -0.0006786200000000, 0.0010000500000000 ] - [ 0.0005871000000000, -0.0006424400000000, 0.0013101800000000 ] - [ -0.0011570500000000, -0.0014157800000000, -0.0005281900000000 ] - [ -0.0002697400000000, -0.0000791300000000, 0.0000518800000000 ] - [ 0.0006144300000000, -0.0002495600000000, 0.0002642900000000 ] - [ 0.0000555200000000, -0.0002287800000000, 0.0000048900000000 ] - [ 0.0006001500000000, 0.0002235800000000, -0.0003859800000000 ] - [ 0.0000622800000000, 0.0002355500000000, -0.0001358000000000 ] - [ 0.0047068200000000, -0.0030192500000000, -0.0043562100000000 ] - [ -0.0001739200000000, 0.0000275800000000, -0.0000182500000000 ] - [ -0.0010227200000000, -0.0011585600000000, -0.0011914900000000 ] - [ -0.0008912300000000, -0.0009780600000000, -0.0012085600000000 ] - [ 0.0009940300000000, 0.0010378000000000, -0.0011733100000000 ] - [ 0.0011066700000000, 0.0011949700000000, -0.0011524000000000 ] - [ -0.0032271700000000, 0.0022359700000000, 0.0014262200000000 ] - [ -0.0011473800000000, 0.0010299800000000, 0.0011941500000000 ] - [ -0.0010386500000000, -0.0011172000000000, -0.0011802900000000 ] - [ -0.0011043600000000, -0.0010244500000000, -0.0011749500000000 ] - [ 0.0011804900000000, 0.0009166800000000, -0.0011886100000000 ] - [ 0.0011012100000000, 0.0010002600000000, -0.0011923000000000 ] - [ -0.0014800100000000, 0.0015011400000000, 0.0013629900000000 ] - [ -0.0014098100000000, 0.0015290900000000, 0.0010520400000000 ] - [ -0.0006693100000000, -0.0013649200000000, 0.0006320600000000 ] - [ 0.0002109600000000, -0.0000355600000000, 0.0000562200000000 ] - [ -0.0004803400000000, 0.0009650800000000, 0.0006059400000000 ] - [ -0.0006241500000000, 0.0011077000000000, 0.0008013000000000 ] - [ -0.0017141800000000, 0.0011268400000000, 0.0004809000000000 ] - [ -0.0009362600000000, 0.0006072400000000, 0.0006490700000000 ] - [ 0.0004890200000000, -0.0001537100000000, 0.0011049600000000 ] - [ 0.0012582700000000, -0.0006714500000000, 0.0009443000000000 ] - [ 0.0061368200000000, -0.0011839800000000, -0.0005793000000000 ] - [ -0.0005534200000000, -0.0010704200000000, -0.0007715800000000 ] - [ 0.0073114400000000, 0.0010376100000000, -0.0009917700000000 ] - [ 0.0007304900000000, 0.0011308400000000, -0.0008165100000000 ] - [ 0.0007995600000000, -0.0012359800000000, 0.0009877000000000 ] - [ 0.0006569400000000, -0.0010936400000000, 0.0007916000000000 ] - [ -0.0006925500000000, -0.0009540700000000, -0.0008334200000000 ] - [ -0.0003800700000000, -0.0007966700000000, -0.0007348300000000 ] - [ 0.0015054500000000, 0.0003186600000000, -0.0007474300000000 ] - [ 0.0018196400000000, 0.0004814800000000, -0.0008551800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001960700000000, 0.0004342500000000, -0.0002301800000000 ] - [ -0.0000726100000000, 0.0001346900000000, -0.0002314000000000 ] - [ -0.0000016400000000, -0.0000415800000000, 0.0002282600000000 ] - [ -0.0000733900000000, -0.0000659400000000, 0.0002302500000000 ] - [ -0.0000846400000000, -0.0000472700000000, 0.0002307800000000 ] - [ 0.0000097300000000, -0.0000362500000000, 0.0002323300000000 ] - [ -0.0000298800000000, 0.0002059800000000, -0.0002295800000000 ] - [ -0.0000734500000000, 0.0005475300000000, -0.0002306100000000 ] - [ 0.0068328000000000, -0.0151750500000000, 0.0000561400000000 ] - [ -0.0000413200000000, -0.0002253900000000, 0.0000053800000000 ] - [ -0.0000007500000000, -0.0003562900000000, -0.0000079200000000 ] - [ -0.0000031400000000, -0.0012522800000000, 0.0000000400000000 ] - [ 0.0000325600000000, 0.0000372400000000, -0.0000056000000000 ] - [ 0.0000225400000000, 0.0000275600000000, -0.0000034400000000 ] - [ 0.0000148400000000, 0.0000417300000000, 0.0000063500000000 ] - [ 0.0000139000000000, 0.0000510400000000, 0.0000071400000000 ] - [ -0.0008296400000000, 0.0020002700000000, 0.0005481400000000 ] - [ -0.0002059400000000, -0.0004155000000000, -0.0005623400000000 ] - [ -0.0003640700000000, -0.0000818000000000, 0.0001835800000000 ] - [ -0.0002774400000000, -0.0000544100000000, 0.0004159800000000 ] - [ 0.0005207100000000, -0.0002998200000000, 0.0004597800000000 ] - [ 0.0006063900000000, -0.0002745100000000, 0.0002326800000000 ] - [ -0.0006025800000000, 0.0028509700000000, -0.0011828500000000 ] - [ 0.0000132800000000, 0.0004751200000000, -0.0000867600000000 ] - [ 0.0000467200000000, -0.0004635000000000, 0.0003035900000000 ] - [ 0.0001177400000000, -0.0004506400000000, 0.0003229700000000 ] - [ -0.0001764300000000, 0.0004277900000000, 0.0003433200000000 ] - [ -0.0000998400000000, 0.0004383900000000, 0.0003276400000000 ] - [ -0.0004525700000000, 0.0000312700000000, -0.0003026600000000 ] - [ -0.0004116900000000, 0.0002622500000000, -0.0002663000000000 ] - [ 0.0004337500000000, 0.0002533600000000, -0.0003418800000000 ] - [ 0.0004785000000000, 0.0004853400000000, -0.0003776000000000 ] - [ -0.0001351100000000, 0.0003728600000000, -0.0000882400000000 ] - [ -0.0001555500000000, 0.0002529300000000, -0.0002254700000000 ] - [ 0.0004250700000000, 0.0000359500000000, 0.0000145500000000 ] - [ 0.0005345400000000, 0.0000719000000000, -0.0000396700000000 ] - [ -0.0001468100000000, -0.0000330500000000, 0.0001584500000000 ] - [ -0.0000375100000000, 0.0000015100000000, 0.0002093100000000 ] - [ -0.0000659700000000, -0.0001910600000000, -0.0000853000000000 ] - [ -0.0000861300000000, -0.0003166600000000, 0.0000505300000000 ] - [ 0.0007219600000000, 0.0004675300000000, 0.0001174100000000 ] - [ 0.0001228700000000, 0.0002762900000000, 0.0000432600000000 ] - [ 0.0006616500000000, -0.0000993300000000, 0.0000565100000000 ] - [ 0.0000546500000000, -0.0002913600000000, 0.0001301800000000 ] - [ 0.0002067800000000, -0.0000704700000000, -0.0000103500000000 ] - [ -0.0001514600000000, -0.0000818400000000, -0.0000503900000000 ] - [ -0.0003622900000000, -0.0000008000000000, -0.0001623500000000 ] - [ -0.0007149600000000, -0.0000095000000000, -0.0001191300000000 ] - [ 0.0012335300000000, -0.0010891900000000, 0.0012896600000000 ] - [ 0.0010694300000000, -0.0009792600000000, 0.0011792700000000 ] - [ -0.0000015300000000, 0.0001681400000000, 0.0000765500000000 ] - [ 0.0000470700000000, 0.0001705200000000, 0.0000599000000000 ] - [ 0.0000283000000000, -0.0001751100000000, 0.0000594500000000 ] - [ 0.0000942700000000, -0.0001459400000000, 0.0001010200000000 ] - [ -0.0002012300000000, -0.0000713800000000, -0.0001999400000000 ] - [ -0.0001931600000000, -0.0000355400000000, -0.0000958000000000 ] - [ 0.0001572600000000, -0.0000520700000000, 0.0000800200000000 ] - [ 0.0001760700000000, -0.0000245900000000, -0.0000119900000000 ] - [ -0.0014458800000000, 0.0027386000000000, -0.0030188000000000 ] - [ 0.0002763700000000, 0.0001899700000000, -0.0000179100000000 ] - [ 0.0001471600000000, -0.0009283100000000, 0.0012883000000000 ] - [ -0.0005955500000000, 0.0007415600000000, -0.0008880400000000 ] - [ 0.0001768200000000, -0.0005860300000000, -0.0014325300000000 ] - [ -0.0005624000000000, 0.0010791600000000, 0.0007471100000000 ] - [ -0.0013668300000000, 0.0039472900000000, 0.0013216400000000 ] - [ -0.0007508600000000, 0.0014211400000000, 0.0006641200000000 ] - [ 0.0012658500000000, 0.0008939400000000, -0.0009729500000000 ] - [ 0.0008626200000000, 0.0012913500000000, -0.0018696400000000 ] - [ -0.0013219300000000, -0.0007464100000000, -0.0009324300000000 ] - [ -0.0017281400000000, -0.0003447000000000, -0.0000154100000000 ] - [ 0.0002926800000000, 0.0012351100000000, 0.0005284500000000 ] - [ 0.0008968900000000, -0.0011400300000000, 0.0012904300000000 ] - [ 0.0008471400000000, 0.0012514200000000, -0.0010116700000000 ] - [ 0.0008335000000000, 0.0012343900000000, -0.0010519000000000 ] - [ -0.0007997300000000, -0.0013094400000000, -0.0009385500000000 ] - [ -0.0008185800000000, -0.0013040600000000, -0.0009389600000000 ] - [ 0.0012622300000000, -0.0008804700000000, 0.0010135000000000 ] - [ 0.0012827000000000, -0.0009185700000000, 0.0010351800000000 ] - [ -0.0013150600000000, 0.0007627900000000, 0.0009115400000000 ] - [ -0.0013056100000000, 0.0007217500000000, 0.0008711400000000 ] - [ -0.0000345900000000, -0.0005270900000000, -0.0001974500000000 ] - [ -0.0001362600000000, -0.0002216500000000, -0.0000776000000000 ] - [ -0.0000208200000000, 0.0002626700000000, 0.0000791300000000 ] - [ -0.0000514600000000, 0.0002977300000000, 0.0000307900000000 ] - [ -0.0000553900000000, -0.0002167800000000, 0.0000363700000000 ] - [ -0.0000516300000000, -0.0001703300000000, 0.0000976400000000 ] - [ 0.0004487300000000, -0.0005799100000000, 0.0000919800000000 ] - [ 0.0003532200000000, -0.0002890200000000, -0.0000216300000000 ] - [ 0.0011373300000000, -0.0011886100000000, 0.0012357300000000 ] - [ 0.0010543600000000, -0.0010785700000000, 0.0011662000000000 ] - [ -0.0003251100000000, 0.0007183200000000, 0.0002328400000000 ] - [ -0.0002636900000000, 0.0001490500000000, 0.0001446200000000 ] - [ 0.0004132000000000, -0.0004128200000000, 0.0000824800000000 ] - [ 0.0010505400000000, -0.0006808500000000, 0.0004006800000000 ] - [ 0.0003798900000000, 0.0000648300000000, -0.0001955600000000 ] - [ 0.0010207800000000, -0.0002042300000000, -0.0005162700000000 ] - [ -0.0018724500000000, 0.0027392100000000, 0.0031408200000000 ] - [ -0.0000939600000000, 0.0002014600000000, 0.0001258800000000 ] - [ -0.0011896700000000, -0.0014581100000000, -0.0012542100000000 ] - [ -0.0017261200000000, -0.0022943900000000, -0.0013202400000000 ] - [ 0.0008356800000000, 0.0007475900000000, -0.0011122100000000 ] - [ 0.0002956000000000, -0.0000915800000000, -0.0010466100000000 ] - [ -0.0010126700000000, 0.0009682600000000, 0.0010853400000000 ] - [ -0.0011714200000000, 0.0010727800000000, 0.0011935600000000 ] - [ -0.0015584800000000, -0.0014867500000000, -0.0011436000000000 ] - [ -0.0013874200000000, -0.0013080300000000, -0.0012638300000000 ] - [ 0.0006618700000000, 0.0005492400000000, -0.0012253700000000 ] - [ 0.0008478500000000, 0.0007415100000000, -0.0011080000000000 ] - [ -0.0008892600000000, 0.0010195500000000, 0.0011331800000000 ] - [ -0.0009479400000000, 0.0010991400000000, 0.0011950200000000 ] - [ 0.0001707900000000, 0.0007976200000000, -0.0001381000000000 ] - [ 0.0002267900000000, 0.0002200200000000, -0.0000471100000000 ] - [ -0.0004487200000000, 0.0017098800000000, 0.0009218200000000 ] - [ -0.0004910700000000, 0.0014154600000000, 0.0007651900000000 ] - [ -0.0018100900000000, 0.0014579500000000, 0.0002033900000000 ] - [ -0.0003714900000000, 0.0022466600000000, 0.0038099600000000 ] - [ 0.0003816000000000, 0.0001600300000000, 0.0013993100000000 ] - [ 0.0018185800000000, 0.0009589700000000, -0.0022145800000000 ] - [ -0.0012425200000000, -0.0026472400000000, 0.0011837400000000 ] - [ -0.0007271100000000, -0.0012306100000000, -0.0007200900000000 ] - [ 0.0000827500000000, -0.0004446200000000, -0.0027866000000000 ] - [ 0.0005870600000000, 0.0009661800000000, -0.0008887400000000 ] - [ 0.0008605800000000, -0.0004863300000000, 0.0006858100000000 ] - [ 0.0008133600000000, -0.0007821600000000, 0.0008407200000000 ] - [ -0.0011371300000000, -0.0005510400000000, -0.0007566200000000 ] - [ -0.0011180800000000, -0.0006115000000000, -0.0007217800000000 ] - [ 0.0010583800000000, 0.0007428700000000, -0.0008437100000000 ] - [ 0.0010741000000000, 0.0006897700000000, -0.0008776200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004780900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000201200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002861500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000939100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002605200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002647000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004076800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000247800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0143457700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002217900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007577200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036046200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000505000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000321300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000073200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000066000000000 ] - [ -0.0002935600000000, 0.0004541300000000, -0.0007218300000000 ] - [ -0.0000746200000000, -0.0004240300000000, -0.0000126600000000 ] - [ -0.0002201700000000, 0.0000626200000000, 0.0004870900000000 ] - [ -0.0006071000000000, 0.0001601600000000, 0.0003527400000000 ] - [ 0.0002201700000000, -0.0000626200000000, 0.0004870900000000 ] - [ 0.0006071000000000, -0.0001601600000000, 0.0003527400000000 ] - [ 0.0002935600000000, -0.0004541300000000, -0.0007218300000000 ] - [ 0.0000746200000000, 0.0004240300000000, -0.0000126600000000 ] - [ 0.0001288000000000, -0.0005001600000000, 0.0002302000000000 ] - [ 0.0001094100000000, -0.0004453900000000, 0.0003848200000000 ] - [ -0.0001288000000000, 0.0005001600000000, 0.0002302000000000 ] - [ -0.0001094100000000, 0.0004453900000000, 0.0003848200000000 ] - [ -0.0005746800000000, -0.0000986600000000, -0.0002409300000000 ] - [ -0.0002717800000000, -0.0001044300000000, -0.0004083000000000 ] - [ 0.0005746800000000, 0.0000986600000000, -0.0002409300000000 ] - [ 0.0002717800000000, 0.0001044300000000, -0.0004083000000000 ] - [ -0.0001454900000000, 0.0004107100000000, -0.0000955600000000 ] - [ 0.0000385800000000, 0.0003074600000000, 0.0000073500000000 ] - [ 0.0004251000000000, 0.0001343200000000, -0.0000082100000000 ] - [ 0.0001178300000000, 0.0000034200000000, 0.0001861200000000 ] - [ -0.0004251000000000, -0.0001343200000000, -0.0000082100000000 ] - [ -0.0001178300000000, -0.0000034200000000, 0.0001861200000000 ] - [ 0.0001454900000000, -0.0004107100000000, -0.0000955600000000 ] - [ -0.0000385800000000, -0.0003074600000000, 0.0000073500000000 ] - [ 0.0002834500000000, 0.0003408100000000, -0.0001303100000000 ] - [ -0.0000629100000000, 0.0002744600000000, 0.0002452500000000 ] - [ -0.0002834500000000, -0.0003408100000000, -0.0001303100000000 ] - [ 0.0000629100000000, -0.0002744600000000, 0.0002452500000000 ] - [ 0.0001860900000000, -0.0000640800000000, 0.0000096900000000 ] - [ 0.0005280800000000, -0.0000642900000000, -0.0002112200000000 ] - [ -0.0001860900000000, 0.0000640800000000, 0.0000096900000000 ] - [ -0.0005280800000000, 0.0000642900000000, -0.0002112200000000 ] - [ 0.0012901900000000, -0.0010330500000000, 0.0014986300000000 ] - [ 0.0010722800000000, -0.0009818300000000, 0.0011375900000000 ] - [ -0.0000197500000000, 0.0002012400000000, 0.0000143000000000 ] - [ 0.0000089300000000, 0.0001447100000000, 0.0001094900000000 ] - [ 0.0000197500000000, -0.0002012400000000, 0.0000143000000000 ] - [ -0.0000089300000000, -0.0001447100000000, 0.0001094900000000 ] - [ -0.0002054800000000, 0.0000462300000000, 0.0000895900000000 ] - [ -0.0001188200000000, -0.0000722600000000, -0.0001951300000000 ] - [ 0.0002054800000000, -0.0000462300000000, 0.0000895900000000 ] - [ 0.0001188200000000, 0.0000722600000000, -0.0001951300000000 ] - [ 0.0021062500000000, -0.0035313100000000, 0.0049617800000000 ] - [ 0.0003818100000000, 0.0000624000000000, -0.0002055000000000 ] - [ -0.0002909900000000, 0.0010727600000000, -0.0013896300000000 ] - [ -0.0004085900000000, 0.0003039600000000, -0.0006442300000000 ] - [ 0.0002909900000000, -0.0010727600000000, -0.0013896300000000 ] - [ 0.0004085900000000, -0.0003039600000000, -0.0006442300000000 ] - [ -0.0004974300000000, -0.0004225600000000, 0.0014364700000000 ] - [ -0.0007549600000000, 0.0015489900000000, 0.0003786800000000 ] - [ 0.0010263700000000, 0.0008759700000000, -0.0013930300000000 ] - [ 0.0017020600000000, 0.0003290400000000, 0.0034917700000000 ] - [ -0.0010263700000000, -0.0008759700000000, -0.0013930300000000 ] - [ -0.0017020600000000, -0.0003290400000000, 0.0034917700000000 ] - [ 0.0004974300000000, 0.0004225600000000, 0.0014364700000000 ] - [ 0.0007549600000000, -0.0015489900000000, 0.0003786800000000 ] - [ 0.0008052800000000, 0.0013236000000000, -0.0009656500000000 ] - [ 0.0008322300000000, 0.0012645600000000, -0.0010198600000000 ] - [ -0.0008052800000000, -0.0013236000000000, -0.0009656500000000 ] - [ -0.0008322300000000, -0.0012645600000000, -0.0010198600000000 ] - [ 0.0012302700000000, -0.0008494400000000, 0.0011761700000000 ] - [ 0.0013339000000000, -0.0007833400000000, 0.0007410800000000 ] - [ -0.0012302700000000, 0.0008494400000000, 0.0011761700000000 ] - [ -0.0013339000000000, 0.0007833400000000, 0.0007410800000000 ] - [ -0.0003317100000000, 0.0000769100000000, 0.0001501900000000 ] - [ -0.0001925200000000, -0.0000812500000000, -0.0002199800000000 ] - [ -0.0000850100000000, 0.0002305800000000, 0.0000342700000000 ] - [ 0.0000868300000000, 0.0002352300000000, 0.0000862000000000 ] - [ 0.0000850100000000, -0.0002305800000000, 0.0000342700000000 ] - [ -0.0000868300000000, -0.0002352300000000, 0.0000862000000000 ] - [ 0.0003317100000000, -0.0000769100000000, 0.0001501900000000 ] - [ 0.0001925200000000, 0.0000812500000000, -0.0002199800000000 ] - [ 0.0009312400000000, -0.0010462000000000, 0.0011466500000000 ] - [ 0.0010335300000000, -0.0010797400000000, 0.0011853500000000 ] - [ -0.0003699900000000, -0.0000420700000000, 0.0001415500000000 ] - [ -0.0002316300000000, -0.0001140300000000, -0.0000279700000000 ] - [ 0.0004762700000000, -0.0004197400000000, 0.0001410400000000 ] - [ -0.0005060500000000, -0.0000568700000000, -0.0003110200000000 ] - [ -0.0004762700000000, 0.0004197400000000, 0.0001410400000000 ] - [ 0.0005060500000000, 0.0000568700000000, -0.0003110200000000 ] - [ -0.0021062500000000, 0.0035313100000000, 0.0049617800000000 ] - [ -0.0003818100000000, -0.0000624000000000, -0.0002055000000000 ] - [ -0.0012299700000000, -0.0014563600000000, -0.0012851300000000 ] - [ -0.0006361200000000, -0.0006386000000000, -0.0011976500000000 ] - [ 0.0012299700000000, 0.0014563600000000, -0.0012851300000000 ] - [ 0.0006361200000000, 0.0006386000000000, -0.0011976500000000 ] - [ -0.0012901900000000, 0.0010330500000000, 0.0014986300000000 ] - [ -0.0010722800000000, 0.0009818300000000, 0.0011375900000000 ] - [ -0.0010749600000000, -0.0009666900000000, -0.0010363500000000 ] - [ -0.0012065500000000, -0.0010900900000000, -0.0013275000000000 ] - [ 0.0010749600000000, 0.0009666900000000, -0.0010363500000000 ] - [ 0.0012065500000000, 0.0010900900000000, -0.0013275000000000 ] - [ -0.0009312400000000, 0.0010462000000000, 0.0011466500000000 ] - [ -0.0010335300000000, 0.0010797400000000, 0.0011853500000000 ] - [ 0.0003699900000000, 0.0000420700000000, 0.0001415500000000 ] - [ 0.0002316300000000, 0.0001140300000000, -0.0000279700000000 ] - [ -0.0006463700000000, 0.0010484700000000, 0.0006060300000000 ] - [ -0.0006162200000000, 0.0011661100000000, 0.0010200000000000 ] - [ -0.0001705200000000, -0.0002213000000000, 0.0017618200000000 ] - [ -0.0006980500000000, 0.0013239400000000, 0.0029388700000000 ] - [ 0.0001705200000000, 0.0002213000000000, 0.0017618200000000 ] - [ 0.0006980500000000, -0.0013239400000000, 0.0029388700000000 ] - [ 0.0003038400000000, 0.0007705800000000, -0.0062487700000000 ] - [ -0.0006511100000000, -0.0011526800000000, -0.0003581500000000 ] - [ -0.0003038400000000, -0.0007705800000000, -0.0062487700000000 ] - [ 0.0006511100000000, 0.0011526800000000, -0.0003581500000000 ] - [ 0.0006463700000000, -0.0010484700000000, 0.0006060300000000 ] - [ 0.0006162200000000, -0.0011661100000000, 0.0010200000000000 ] - [ -0.0011087800000000, -0.0007283200000000, -0.0008380200000000 ] - [ -0.0010508000000000, -0.0005985500000000, -0.0007624500000000 ] - [ 0.0011087800000000, 0.0007283200000000, -0.0008380200000000 ] - [ 0.0010508000000000, 0.0005985500000000, -0.0007624500000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000123700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004431100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001771700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003717000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002058400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001989000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000497600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004356200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0143603900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002091700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007519700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036787100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000474000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000414200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000028100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000063600000000 ] - [ 0.0000773200000000, -0.0013440400000000, 0.0000719800000000 ] - [ -0.0001419900000000, -0.0004631700000000, -0.0006326700000000 ] - [ -0.0006585200000000, 0.0001528800000000, 0.0001651600000000 ] - [ -0.0002733400000000, 0.0000531700000000, 0.0002998700000000 ] - [ 0.0006585200000000, -0.0001528800000000, 0.0001651600000000 ] - [ 0.0002733400000000, -0.0000531700000000, 0.0002998700000000 ] - [ -0.0000773200000000, 0.0013440400000000, 0.0000719800000000 ] - [ 0.0001419900000000, 0.0004631700000000, -0.0006326700000000 ] - [ 0.0000839800000000, -0.0003789500000000, 0.0004239300000000 ] - [ 0.0001050900000000, -0.0004329900000000, 0.0002666800000000 ] - [ -0.0000839800000000, 0.0003789500000000, 0.0004239300000000 ] - [ -0.0001050900000000, 0.0004329900000000, 0.0002666800000000 ] - [ -0.0003067700000000, -0.0001180100000000, -0.0004029900000000 ] - [ -0.0006098500000000, -0.0001141500000000, -0.0002349300000000 ] - [ 0.0003067700000000, 0.0001180100000000, -0.0004029900000000 ] - [ 0.0006098500000000, 0.0001141500000000, -0.0002349300000000 ] - [ 0.0000758900000000, 0.0001501400000000, -0.0000796600000000 ] - [ -0.0001077900000000, 0.0002558400000000, -0.0001822600000000 ] - [ 0.0001431000000000, -0.0000677500000000, 0.0001842400000000 ] - [ 0.0004477700000000, 0.0000632800000000, -0.0000110000000000 ] - [ -0.0001431000000000, 0.0000677500000000, 0.0001842400000000 ] - [ -0.0004477700000000, -0.0000632800000000, -0.0000110000000000 ] - [ -0.0000758900000000, -0.0001501400000000, -0.0000796600000000 ] - [ 0.0001077900000000, -0.0002558400000000, -0.0001822600000000 ] - [ -0.0002145500000000, 0.0002268600000000, 0.0003078600000000 ] - [ 0.0001285600000000, 0.0002928800000000, -0.0000689300000000 ] - [ 0.0002145500000000, -0.0002268600000000, 0.0003078600000000 ] - [ -0.0001285600000000, -0.0002928800000000, -0.0000689300000000 ] - [ 0.0003766100000000, -0.0000069800000000, -0.0001878900000000 ] - [ 0.0000365900000000, -0.0000087900000000, 0.0000355800000000 ] - [ -0.0003766100000000, 0.0000069800000000, -0.0001878900000000 ] - [ -0.0000365900000000, 0.0000087900000000, 0.0000355800000000 ] - [ 0.0009161000000000, -0.0009874200000000, 0.0008708100000000 ] - [ 0.0011136300000000, -0.0010230600000000, 0.0012282100000000 ] - [ -0.0000227900000000, 0.0001220400000000, 0.0001320800000000 ] - [ -0.0000366700000000, 0.0001989200000000, 0.0000178900000000 ] - [ 0.0000227900000000, -0.0001220400000000, 0.0001320800000000 ] - [ 0.0000366700000000, -0.0001989200000000, 0.0000178900000000 ] - [ -0.0001751300000000, -0.0000491200000000, -0.0001764700000000 ] - [ -0.0002591800000000, 0.0000681700000000, 0.0001048800000000 ] - [ 0.0001751300000000, 0.0000491200000000, -0.0001764700000000 ] - [ 0.0002591800000000, -0.0000681700000000, 0.0001048800000000 ] - [ -0.0016405700000000, 0.0034586500000000, -0.0048166900000000 ] - [ -0.0000499800000000, -0.0000996800000000, 0.0003443000000000 ] - [ 0.0002612100000000, -0.0014055500000000, 0.0012567800000000 ] - [ 0.0003865400000000, -0.0006556700000000, 0.0005266500000000 ] - [ -0.0002612100000000, 0.0014055500000000, 0.0012567800000000 ] - [ -0.0003865400000000, 0.0006556700000000, 0.0005266500000000 ] - [ -0.0011510500000000, 0.0030631200000000, 0.0004584400000000 ] - [ -0.0008920800000000, 0.0010180400000000, 0.0015631100000000 ] - [ 0.0015252500000000, 0.0007725900000000, -0.0005686300000000 ] - [ 0.0009169600000000, 0.0013189000000000, -0.0054641500000000 ] - [ -0.0015252500000000, -0.0007725900000000, -0.0005686300000000 ] - [ -0.0009169600000000, -0.0013189000000000, -0.0054641500000000 ] - [ 0.0011510500000000, -0.0030631200000000, 0.0004584400000000 ] - [ 0.0008920800000000, -0.0010180400000000, 0.0015631100000000 ] - [ 0.0008446200000000, 0.0012188700000000, -0.0010077900000000 ] - [ 0.0008124600000000, 0.0012955500000000, -0.0009194600000000 ] - [ -0.0008446200000000, -0.0012188700000000, -0.0010077900000000 ] - [ -0.0008124600000000, -0.0012955500000000, -0.0009194600000000 ] - [ 0.0013653400000000, -0.0007884000000000, 0.0007049300000000 ] - [ 0.0012587800000000, -0.0008568800000000, 0.0011466900000000 ] - [ -0.0013653400000000, 0.0007884000000000, 0.0007049300000000 ] - [ -0.0012587800000000, 0.0008568800000000, 0.0011466900000000 ] - [ -0.0001633300000000, 0.0000008100000000, -0.0002449500000000 ] - [ -0.0002997700000000, 0.0001516000000000, 0.0001213600000000 ] - [ 0.0000850800000000, 0.0002382100000000, 0.0000957900000000 ] - [ -0.0000574300000000, 0.0002445600000000, 0.0000329700000000 ] - [ -0.0000850800000000, -0.0002382100000000, 0.0000957900000000 ] - [ 0.0000574300000000, -0.0002445600000000, 0.0000329700000000 ] - [ 0.0001633300000000, -0.0000008100000000, -0.0002449500000000 ] - [ 0.0002997700000000, -0.0001516000000000, 0.0001213600000000 ] - [ 0.0010666700000000, -0.0011286900000000, 0.0012174400000000 ] - [ 0.0009823500000000, -0.0011185900000000, 0.0011815100000000 ] - [ -0.0001109300000000, 0.0000034000000000, -0.0000277600000000 ] - [ -0.0002410400000000, 0.0001013700000000, 0.0001530400000000 ] - [ -0.0004479500000000, -0.0000582700000000, -0.0002550200000000 ] - [ 0.0005415400000000, -0.0004227900000000, 0.0001985200000000 ] - [ 0.0004479500000000, 0.0000582700000000, -0.0002550200000000 ] - [ -0.0005415400000000, 0.0004227900000000, 0.0001985200000000 ] - [ 0.0016405700000000, -0.0034586500000000, -0.0048166900000000 ] - [ 0.0000499800000000, 0.0000996800000000, 0.0003443000000000 ] - [ -0.0007845600000000, -0.0007428900000000, -0.0010820800000000 ] - [ -0.0013833900000000, -0.0015644100000000, -0.0011691100000000 ] - [ 0.0007845600000000, 0.0007428900000000, -0.0010820800000000 ] - [ 0.0013833900000000, 0.0015644100000000, -0.0011691100000000 ] - [ -0.0009161000000000, 0.0009874200000000, 0.0008708100000000 ] - [ -0.0011136300000000, 0.0010230600000000, 0.0012282100000000 ] - [ -0.0011671100000000, -0.0010829400000000, -0.0013366200000000 ] - [ -0.0010295600000000, -0.0009554900000000, -0.0010447900000000 ] - [ 0.0011671100000000, 0.0010829400000000, -0.0013366200000000 ] - [ 0.0010295600000000, 0.0009554900000000, -0.0010447900000000 ] - [ -0.0010666700000000, 0.0011286900000000, 0.0012174400000000 ] - [ -0.0009823500000000, 0.0011185900000000, 0.0011815100000000 ] - [ 0.0001109300000000, -0.0000034000000000, -0.0000277600000000 ] - [ 0.0002410400000000, -0.0001013700000000, 0.0001530400000000 ] - [ -0.0006539800000000, 0.0011396100000000, 0.0010114000000000 ] - [ -0.0006837200000000, 0.0010230500000000, 0.0005953900000000 ] - [ -0.0020117500000000, 0.0014908300000000, -0.0001443600000000 ] - [ -0.0014882900000000, -0.0000275200000000, -0.0013258600000000 ] - [ 0.0020117500000000, -0.0014908300000000, -0.0001443600000000 ] - [ 0.0014882900000000, 0.0000275200000000, -0.0013258600000000 ] - [ -0.0016059600000000, -0.0029599900000000, 0.0046505100000000 ] - [ -0.0006321800000000, -0.0010349700000000, -0.0012511000000000 ] - [ 0.0016059600000000, 0.0029599900000000, 0.0046505100000000 ] - [ 0.0006321800000000, 0.0010349700000000, -0.0012511000000000 ] - [ 0.0006539800000000, -0.0011396100000000, 0.0010114000000000 ] - [ 0.0006837200000000, -0.0010230500000000, 0.0005953900000000 ] - [ -0.0010819400000000, -0.0005508300000000, -0.0007684400000000 ] - [ -0.0011340600000000, -0.0007013200000000, -0.0008510000000000 ] - [ 0.0010819400000000, 0.0005508300000000, -0.0007684400000000 ] - [ 0.0011340600000000, 0.0007013200000000, -0.0008510000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008203500000000, 0.0002287200000000, -0.0003458000000000 ] - [ -0.0000886700000000, 0.0000671600000000, -0.0002293000000000 ] - [ 0.0000276100000000, 0.0000180000000000, 0.0001920000000000 ] - [ 0.0001972300000000, 0.0000767200000000, 0.0003498900000000 ] - [ 0.0002985000000000, 0.0000084300000000, 0.0001483600000000 ] - [ 0.0000398000000000, 0.0000125800000000, 0.0002591100000000 ] - [ -0.0006118300000000, 0.0004052700000000, -0.0000496800000000 ] - [ -0.0000673700000000, 0.0001006700000000, -0.0002682900000000 ] - [ -0.0006879200000000, -0.0007106800000000, -0.0001817200000000 ] - [ -0.0000363000000000, -0.0000945600000000, 0.0000372300000000 ] - [ -0.0001927000000000, -0.0002069300000000, -0.0000497400000000 ] - [ -0.0001674600000000, -0.0001442700000000, 0.0000485000000000 ] - [ 0.0006251900000000, 0.0000634800000000, 0.0000179000000000 ] - [ 0.0000414000000000, -0.0000117000000000, -0.0000001100000000 ] - [ 0.0003769500000000, -0.0000216400000000, 0.0000113700000000 ] - [ 0.0001459100000000, 0.0000195900000000, 0.0000148300000000 ] - [ -0.0226550200000000, -0.0030162500000000, -0.0014336600000000 ] - [ -0.0001614900000000, -0.0004277600000000, -0.0002964800000000 ] - [ -0.0002846400000000, 0.0000457100000000, 0.0004177600000000 ] - [ -0.0003777000000000, 0.0000910500000000, 0.0003064100000000 ] - [ 0.0005082100000000, -0.0000436100000000, -0.0000235800000000 ] - [ 0.0004757300000000, -0.0000864900000000, 0.0004944800000000 ] - [ -0.0002606800000000, 0.0004584700000000, -0.0002465400000000 ] - [ 0.0000749900000000, 0.0004474500000000, -0.0003284200000000 ] - [ 0.0004391200000000, -0.0004955700000000, 0.0003865200000000 ] - [ 0.0001335200000000, -0.0004540700000000, 0.0003178600000000 ] - [ 0.0003036300000000, 0.0001896300000000, 0.0003709100000000 ] - [ -0.0000667500000000, 0.0004456600000000, 0.0003163900000000 ] - [ -0.0005171700000000, -0.0000507600000000, -0.0005220500000000 ] - [ -0.0004672900000000, -0.0000513700000000, 0.0001489000000000 ] - [ 0.0003987300000000, 0.0002430200000000, -0.0001108400000000 ] - [ 0.0004727500000000, 0.0002420700000000, -0.0006051900000000 ] - [ 0.0030448000000000, 0.0003299300000000, -0.0010805700000000 ] - [ -0.0000744600000000, 0.0002758600000000, -0.0001008900000000 ] - [ 0.0008413100000000, -0.0001748100000000, 0.0004969400000000 ] - [ 0.0003762200000000, 0.0000053900000000, 0.0000322500000000 ] - [ -0.0002776800000000, -0.0001437300000000, -0.0001674500000000 ] - [ -0.0002829000000000, -0.0000388300000000, 0.0001313600000000 ] - [ 0.0001351100000000, -0.0000681500000000, 0.0000781500000000 ] - [ 0.0000470700000000, -0.0002780800000000, -0.0000628200000000 ] - [ -0.0000913100000000, 0.0002665600000000, 0.0003071700000000 ] - [ 0.0000396900000000, 0.0002735700000000, 0.0000732300000000 ] - [ 0.0008657300000000, -0.0005364500000000, -0.0009264000000000 ] - [ 0.0000518600000000, -0.0002908000000000, 0.0001338500000000 ] - [ 0.0002547100000000, -0.0000473700000000, -0.0001667200000000 ] - [ 0.0003738900000000, 0.0000105800000000, 0.0006199900000000 ] - [ -0.0002814100000000, 0.0000232500000000, -0.0001035900000000 ] - [ -0.0002609300000000, 0.0001124600000000, -0.0002512500000000 ] - [ 0.0002727400000000, -0.0006214000000000, 0.0010988200000000 ] - [ 0.0011235300000000, -0.0010349000000000, 0.0011867700000000 ] - [ -0.0001440900000000, 0.0000563200000000, 0.0001383300000000 ] - [ -0.0002332500000000, 0.0000265500000000, 0.0002398500000000 ] - [ -0.0000194400000000, -0.0001833800000000, 0.0001165800000000 ] - [ -0.0001785900000000, -0.0002285300000000, -0.0001095100000000 ] - [ -0.0010917700000000, 0.0005389200000000, 0.0007069500000000 ] - [ -0.0002127400000000, 0.0000008800000000, -0.0000958000000000 ] - [ -0.0005461700000000, 0.0004952800000000, -0.0006949800000000 ] - [ 0.0001941700000000, 0.0000014800000000, -0.0000108900000000 ] - [ 0.0001429500000000, 0.0000508400000000, 0.0000520500000000 ] - [ 0.0001811400000000, 0.0000143400000000, 0.0000614500000000 ] - [ 0.0001747800000000, -0.0002894000000000, 0.0001779700000000 ] - [ 0.0000348000000000, -0.0001727500000000, -0.0000858100000000 ] - [ 0.0042081400000000, -0.0037842600000000, 0.0010846900000000 ] - [ -0.0000563800000000, 0.0002593600000000, -0.0000042200000000 ] - [ -0.0004238500000000, 0.0005960700000000, 0.0006773900000000 ] - [ -0.0005525700000000, 0.0013683400000000, 0.0004914800000000 ] - [ 0.0012041800000000, 0.0008555900000000, -0.0010811900000000 ] - [ 0.0012667100000000, 0.0008805000000000, -0.0008514000000000 ] - [ -0.0012552800000000, -0.0008147300000000, -0.0009346800000000 ] - [ -0.0008019100000000, -0.0009690900000000, -0.0018939500000000 ] - [ 0.0009855400000000, -0.0013344700000000, 0.0010184700000000 ] - [ 0.0008722600000000, -0.0011836700000000, 0.0011325700000000 ] - [ 0.0005810600000000, 0.0012608800000000, -0.0008814400000000 ] - [ 0.0008107900000000, 0.0012572500000000, -0.0010294400000000 ] - [ -0.0010641600000000, -0.0012168000000000, -0.0009933100000000 ] - [ -0.0008651800000000, -0.0011846000000000, -0.0011399400000000 ] - [ 0.0007271800000000, -0.0009473200000000, 0.0020754000000000 ] - [ 0.0013112500000000, -0.0008379700000000, 0.0009316000000000 ] - [ -0.0020239600000000, 0.0006495000000000, -0.0002961800000000 ] - [ -0.0013025000000000, 0.0008052200000000, 0.0009854000000000 ] - [ 0.0037072600000000, -0.0008985600000000, 0.0038808500000000 ] - [ -0.0001865600000000, -0.0000554700000000, -0.0000503600000000 ] - [ -0.0002941100000000, 0.0001814800000000, 0.0001385100000000 ] - [ -0.0004114800000000, 0.0002330600000000, 0.0002395100000000 ] - [ -0.0001618700000000, -0.0002888700000000, 0.0000771200000000 ] - [ -0.0003384900000000, -0.0003195400000000, -0.0001484400000000 ] - [ 0.0005943200000000, -0.0011059300000000, 0.0003224800000000 ] - [ 0.0002557900000000, -0.0000745900000000, -0.0000526400000000 ] - [ 0.0009006800000000, -0.0010113400000000, 0.0011824800000000 ] - [ 0.0009255500000000, -0.0010209700000000, 0.0011737400000000 ] - [ -0.0004934500000000, 0.0004533100000000, 0.0001046600000000 ] - [ -0.0002749400000000, -0.0000239600000000, 0.0000627900000000 ] - [ 0.0045632400000000, -0.0019838500000000, -0.0015799500000000 ] - [ 0.0003386500000000, -0.0004275200000000, -0.0000294200000000 ] - [ 0.0003764100000000, 0.0000722400000000, -0.0002431200000000 ] - [ 0.0002117300000000, 0.0001269900000000, -0.0000847100000000 ] - [ 0.0015265700000000, 0.0030519600000000, -0.0019377000000000 ] - [ -0.0001069900000000, 0.0000713300000000, 0.0000823500000000 ] - [ -0.0007998100000000, -0.0010038400000000, -0.0013915600000000 ] - [ -0.0009642400000000, -0.0011802000000000, -0.0011349200000000 ] - [ 0.0011373700000000, 0.0011828500000000, -0.0011180400000000 ] - [ 0.0012234200000000, 0.0012748300000000, -0.0012784400000000 ] - [ -0.0014798200000000, 0.0011652500000000, 0.0012398300000000 ] - [ -0.0011765100000000, 0.0010598100000000, 0.0011937900000000 ] - [ -0.0001082600000000, -0.0003645200000000, -0.0010445900000000 ] - [ -0.0010907100000000, -0.0010279200000000, -0.0011751400000000 ] - [ 0.0052100700000000, 0.0048108900000000, -0.0016845900000000 ] - [ 0.0010111400000000, 0.0009264200000000, -0.0011852400000000 ] - [ -0.0012654600000000, 0.0012947200000000, 0.0012940200000000 ] - [ -0.0010870100000000, 0.0011844300000000, 0.0011143700000000 ] - [ -0.0001457600000000, -0.0007187500000000, 0.0003241300000000 ] - [ 0.0002432800000000, 0.0000380600000000, 0.0000369800000000 ] - [ 0.0006674100000000, -0.0019800600000000, -0.0009873300000000 ] - [ -0.0006811900000000, 0.0011431700000000, 0.0008066300000000 ] - [ -0.0015056400000000, 0.0007370700000000, 0.0006573700000000 ] - [ -0.0012921400000000, 0.0005205500000000, 0.0007923500000000 ] - [ -0.0032419600000000, 0.0021428500000000, 0.0032827700000000 ] - [ 0.0014024900000000, -0.0000838100000000, 0.0003524600000000 ] - [ -0.0005878900000000, -0.0015184900000000, -0.0010071800000000 ] - [ -0.0005701200000000, -0.0011338700000000, -0.0007005000000000 ] - [ 0.0025899100000000, 0.0021209600000000, 0.0012104900000000 ] - [ 0.0006130900000000, 0.0010776400000000, -0.0008169400000000 ] - [ 0.0038847800000000, 0.0009056900000000, 0.0002503900000000 ] - [ 0.0007019300000000, -0.0010147100000000, 0.0008014400000000 ] - [ -0.0009938100000000, -0.0006936500000000, -0.0009129100000000 ] - [ -0.0007857600000000, -0.0004867400000000, -0.0008085500000000 ] - [ 0.0013239300000000, 0.0004973000000000, -0.0008228000000000 ] - [ 0.0014579500000000, 0.0007628300000000, -0.0006597400000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008173200000000, -0.0002337400000000, -0.0001185900000000 ] - [ 0.0000877700000000, -0.0000677000000000, -0.0002367100000000 ] - [ -0.0000276500000000, -0.0000137600000000, 0.0002710800000000 ] - [ -0.0001950400000000, -0.0000720500000000, 0.0001116700000000 ] - [ -0.0002913500000000, -0.0000089600000000, 0.0003159400000000 ] - [ -0.0000353900000000, -0.0000123700000000, 0.0002069200000000 ] - [ 0.0006100300000000, -0.0004143500000000, -0.0004137200000000 ] - [ 0.0000690100000000, -0.0001058700000000, -0.0001946400000000 ] - [ 0.0006838600000000, 0.0007205200000000, 0.0001896400000000 ] - [ 0.0000395100000000, 0.0000991600000000, -0.0000292600000000 ] - [ 0.0001925800000000, 0.0002066300000000, 0.0000373700000000 ] - [ 0.0001620100000000, 0.0001436900000000, -0.0000583300000000 ] - [ -0.0006258400000000, -0.0000694500000000, -0.0000282300000000 ] - [ -0.0000428400000000, 0.0000068000000000, -0.0000060200000000 ] - [ -0.0003756900000000, 0.0000221200000000, 0.0000015700000000 ] - [ -0.0001440100000000, -0.0000189900000000, -0.0000041700000000 ] - [ 0.0223071900000000, 0.0019638600000000, 0.0007654300000000 ] - [ -0.0000522200000000, -0.0004593800000000, -0.0003569800000000 ] - [ -0.0006001600000000, 0.0001727500000000, 0.0002347500000000 ] - [ -0.0005071400000000, 0.0001296900000000, 0.0003429000000000 ] - [ 0.0003747300000000, -0.0001688600000000, 0.0006720300000000 ] - [ 0.0004073700000000, -0.0001267800000000, 0.0001610500000000 ] - [ 0.0004753000000000, 0.0004270300000000, -0.0004073700000000 ] - [ 0.0001429800000000, 0.0004401600000000, -0.0003261700000000 ] - [ -0.0002186100000000, -0.0003875700000000, 0.0002664100000000 ] - [ 0.0000820400000000, -0.0004324000000000, 0.0003372300000000 ] - [ -0.0005142500000000, 0.0006970800000000, 0.0002811300000000 ] - [ -0.0001467100000000, 0.0004417400000000, 0.0003390400000000 ] - [ -0.0003628100000000, -0.0001697200000000, -0.0001271500000000 ] - [ -0.0004170800000000, -0.0001700600000000, -0.0007985500000000 ] - [ 0.0004817900000000, -0.0000306800000000, -0.0005402000000000 ] - [ 0.0004117200000000, -0.0000295100000000, -0.0000478800000000 ] - [ -0.0031633300000000, 0.0002304300000000, 0.0009174600000000 ] - [ 0.0000104100000000, 0.0002916300000000, -0.0000749000000000 ] - [ -0.0002743700000000, 0.0002407000000000, -0.0003139300000000 ] - [ 0.0001889400000000, 0.0000610300000000, 0.0001412100000000 ] - [ -0.0002861100000000, 0.0000779700000000, 0.0003404900000000 ] - [ -0.0002813700000000, -0.0000304800000000, 0.0000429900000000 ] - [ -0.0000684000000000, -0.0004950800000000, -0.0002540400000000 ] - [ 0.0000190400000000, -0.0002875500000000, -0.0001157700000000 ] - [ 0.0001550100000000, 0.0002994000000000, -0.0001291700000000 ] - [ 0.0000278400000000, 0.0002876500000000, 0.0001039700000000 ] - [ -0.0009195800000000, -0.0000257400000000, 0.0010898500000000 ] - [ -0.0001177900000000, -0.0002732100000000, 0.0000431100000000 ] - [ 0.0003140500000000, -0.0000185500000000, -0.0000098000000000 ] - [ 0.0001882700000000, -0.0000798800000000, -0.0008031300000000 ] - [ -0.0002834400000000, 0.0000428600000000, -0.0000710900000000 ] - [ -0.0003018300000000, -0.0000454400000000, 0.0000757200000000 ] - [ 0.0019097900000000, -0.0013851600000000, 0.0012637500000000 ] - [ 0.0010896100000000, -0.0009964100000000, 0.0011794700000000 ] - [ 0.0001166600000000, 0.0002899500000000, -0.0000079700000000 ] - [ 0.0001871700000000, 0.0002897400000000, -0.0000798000000000 ] - [ 0.0000707000000000, -0.0001315100000000, 0.0000457900000000 ] - [ 0.0002420800000000, -0.0000670100000000, 0.0002911500000000 ] - [ 0.0007435200000000, -0.0005671300000000, -0.0008345700000000 ] - [ -0.0001269700000000, -0.0000333500000000, -0.0000387400000000 ] - [ 0.0009092900000000, -0.0004768500000000, 0.0005819200000000 ] - [ 0.0001608500000000, 0.0000202300000000, -0.0001096100000000 ] - [ 0.0002284500000000, -0.0000635700000000, 0.0000541200000000 ] - [ 0.0001710200000000, -0.0000397600000000, 0.0000634400000000 ] - [ -0.0002171000000000, -0.0000362900000000, -0.0003299300000000 ] - [ -0.0000770900000000, -0.0001504100000000, -0.0000676100000000 ] - [ -0.0040983800000000, 0.0040284600000000, -0.0011509200000000 ] - [ 0.0001146700000000, 0.0000453200000000, -0.0001704500000000 ] - [ -0.0012410100000000, 0.0019421300000000, 0.0013487300000000 ] - [ -0.0011027800000000, 0.0011561300000000, 0.0015240000000000 ] - [ 0.0013629000000000, 0.0007891700000000, -0.0008582900000000 ] - [ 0.0013182000000000, 0.0007606900000000, -0.0010589800000000 ] - [ -0.0013096700000000, -0.0008316800000000, -0.0010088700000000 ] - [ -0.0017353800000000, -0.0006844200000000, -0.0000970400000000 ] - [ 0.0006695900000000, -0.0012042900000000, 0.0009697600000000 ] - [ 0.0007815100000000, -0.0013588800000000, 0.0008502400000000 ] - [ 0.0010683200000000, 0.0012951000000000, -0.0010760500000000 ] - [ 0.0008436600000000, 0.0012790000000000, -0.0009636000000000 ] - [ -0.0005887700000000, -0.0013129100000000, -0.0010131200000000 ] - [ -0.0007915900000000, -0.0013324700000000, -0.0008893500000000 ] - [ 0.0018517800000000, -0.0006955400000000, -0.0001563600000000 ] - [ 0.0012616000000000, -0.0008061700000000, 0.0009987800000000 ] - [ -0.0005400000000000, 0.0009978700000000, 0.0022406000000000 ] - [ -0.0012561500000000, 0.0008427000000000, 0.0009679100000000 ] - [ -0.0043089200000000, 0.0010810900000000, -0.0040960200000000 ] - [ -0.0002930800000000, 0.0001024200000000, -0.0000567300000000 ] - [ 0.0002877400000000, 0.0002825400000000, -0.0000063900000000 ] - [ 0.0003787500000000, 0.0002222900000000, -0.0000971800000000 ] - [ 0.0001245700000000, -0.0001897900000000, 0.0000345500000000 ] - [ 0.0003412200000000, -0.0001453600000000, 0.0002782800000000 ] - [ -0.0001158700000000, 0.0010671800000000, -0.0004331200000000 ] - [ 0.0002201000000000, 0.0000486400000000, -0.0000635000000000 ] - [ 0.0011296800000000, -0.0012013200000000, 0.0011844800000000 ] - [ 0.0010780700000000, -0.0011574400000000, 0.0011880900000000 ] - [ 0.0000055600000000, -0.0005154300000000, -0.0000053900000000 ] - [ -0.0002012600000000, -0.0000164300000000, 0.0000477200000000 ] - [ -0.0045854100000000, 0.0015364500000000, 0.0014876100000000 ] - [ -0.0003604100000000, -0.0000298300000000, -0.0001097100000000 ] - [ -0.0003777600000000, 0.0003951400000000, 0.0001173700000000 ] - [ -0.0002158600000000, 0.0003417800000000, -0.0000415000000000 ] - [ -0.0018934800000000, -0.0031151200000000, 0.0021073300000000 ] - [ -0.0002405600000000, -0.0000443900000000, 0.0000450900000000 ] - [ -0.0011950200000000, -0.0011613700000000, -0.0009685500000000 ] - [ -0.0010219700000000, -0.0009785000000000, -0.0012253300000000 ] - [ 0.0008736600000000, 0.0010036100000000, -0.0012460400000000 ] - [ 0.0007856200000000, 0.0009091000000000, -0.0010840200000000 ] - [ -0.0007577800000000, 0.0008860000000000, 0.0011334800000000 ] - [ -0.0010373900000000, 0.0009717900000000, 0.0011741200000000 ] - [ -0.0021225200000000, -0.0016809000000000, -0.0013274700000000 ] - [ -0.0011296800000000, -0.0010117800000000, -0.0011944200000000 ] - [ -0.0028130600000000, -0.0025794700000000, -0.0007127100000000 ] - [ 0.0011950700000000, 0.0010997700000000, -0.0011819100000000 ] - [ -0.0007318900000000, 0.0008776500000000, 0.0010670400000000 ] - [ -0.0008964400000000, 0.0009685800000000, 0.0012424300000000 ] - [ 0.0006120000000000, 0.0007164000000000, -0.0001969600000000 ] - [ 0.0002356200000000, -0.0000020800000000, 0.0000735000000000 ] - [ -0.0019590700000000, 0.0041756600000000, 0.0025815800000000 ] - [ -0.0006053500000000, 0.0010565000000000, 0.0007884300000000 ] - [ -0.0006946600000000, 0.0005478600000000, 0.0009333600000000 ] - [ -0.0009053000000000, 0.0007571300000000, 0.0007944900000000 ] - [ 0.0054371500000000, -0.0034190000000000, -0.0017111700000000 ] - [ 0.0007916800000000, -0.0012039600000000, 0.0012444900000000 ] - [ -0.0007052600000000, -0.0006844000000000, -0.0005889900000000 ] - [ -0.0007150200000000, -0.0010676900000000, -0.0008941100000000 ] - [ -0.0013127200000000, 0.0000801000000000, -0.0027923500000000 ] - [ 0.0006785200000000, 0.0011214900000000, -0.0007747500000000 ] - [ -0.0025796800000000, -0.0030934500000000, 0.0013387500000000 ] - [ 0.0005860200000000, -0.0011864900000000, 0.0007925000000000 ] - [ -0.0012025500000000, -0.0005897200000000, -0.0006743700000000 ] - [ -0.0014098200000000, -0.0007885700000000, -0.0007791700000000 ] - [ 0.0008727600000000, 0.0007815400000000, -0.0007605900000000 ] - [ 0.0007417200000000, 0.0005143500000000, -0.0009237800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001891800000000, 0.0007573300000000, -0.0013126600000000 ] - [ 0.0000084900000000, -0.0000206200000000, -0.0002186000000000 ] - [ 0.0000104700000000, 0.0000293000000000, 0.0002474500000000 ] - [ 0.0001523600000000, 0.0000797600000000, 0.0004466900000000 ] - [ 0.0002122900000000, 0.0000347100000000, 0.0000317900000000 ] - [ 0.0000089100000000, 0.0000121400000000, 0.0002169000000000 ] - [ 0.0003698500000000, 0.0014832400000000, 0.0011581300000000 ] - [ 0.0000144800000000, -0.0001179500000000, -0.0001943600000000 ] - [ -0.0005748700000000, 0.0024105400000000, 0.0008948100000000 ] - [ 0.0000035400000000, 0.0000316900000000, 0.0000238200000000 ] - [ -0.0000788600000000, 0.0001758100000000, -0.0002238600000000 ] - [ -0.0001692200000000, 0.0001666900000000, 0.0001601900000000 ] - [ 0.0000446900000000, -0.0000210000000000, 0.0000537600000000 ] - [ -0.0000031400000000, -0.0000084600000000, 0.0000029500000000 ] - [ 0.0000342000000000, -0.0000233400000000, 0.0001765500000000 ] - [ -0.0000075500000000, -0.0000133900000000, -0.0001283200000000 ] - [ -0.0025670600000000, -0.0215363900000000, 0.0007719700000000 ] - [ -0.0000908900000000, -0.0004441200000000, -0.0002079000000000 ] - [ -0.0005325500000000, 0.0001741600000000, 0.0002696600000000 ] - [ -0.0005395600000000, 0.0001425500000000, 0.0003443900000000 ] - [ 0.0005304800000000, 0.0000511200000000, -0.0001273500000000 ] - [ 0.0005392200000000, -0.0000410300000000, 0.0005651100000000 ] - [ 0.0001203100000000, 0.0008312700000000, -0.0002048100000000 ] - [ 0.0001107200000000, 0.0004538300000000, -0.0003174400000000 ] - [ 0.0001645500000000, -0.0000711600000000, 0.0004143400000000 ] - [ 0.0001174000000000, -0.0004225600000000, 0.0003529700000000 ] - [ 0.0001486200000000, 0.0000690300000000, 0.0003889300000000 ] - [ -0.0001083000000000, 0.0004246600000000, 0.0003435500000000 ] - [ -0.0003721000000000, -0.0001344000000000, -0.0001468600000000 ] - [ -0.0003744700000000, -0.0001872900000000, -0.0007516700000000 ] - [ 0.0003519800000000, 0.0001367900000000, -0.0001112600000000 ] - [ 0.0003539500000000, 0.0000645500000000, -0.0006165900000000 ] - [ -0.0000125000000000, -0.0007008200000000, -0.0001421100000000 ] - [ 0.0000231400000000, 0.0002734900000000, -0.0000402500000000 ] - [ 0.0003168200000000, -0.0004171700000000, 0.0003875200000000 ] - [ 0.0001865600000000, 0.0000043100000000, 0.0001026800000000 ] - [ -0.0003584300000000, 0.0003539200000000, 0.0001285400000000 ] - [ -0.0002815800000000, -0.0000039200000000, 0.0000612600000000 ] - [ 0.0000643800000000, 0.0000301200000000, -0.0000081900000000 ] - [ 0.0000259500000000, -0.0002680300000000, -0.0000995500000000 ] - [ -0.0000283800000000, 0.0007918700000000, 0.0000364800000000 ] - [ 0.0000241500000000, 0.0003062400000000, 0.0001169000000000 ] - [ -0.0003388100000000, -0.0008296900000000, -0.0000460100000000 ] - [ -0.0000304100000000, -0.0003165600000000, 0.0000618500000000 ] - [ 0.0002279200000000, -0.0001154700000000, -0.0000739000000000 ] - [ 0.0004699200000000, -0.0004911100000000, 0.0000271100000000 ] - [ -0.0002878500000000, 0.0000651400000000, -0.0000562500000000 ] - [ -0.0002626700000000, 0.0002363500000000, -0.0001733200000000 ] - [ 0.0000846100000000, -0.0002596400000000, 0.0010151500000000 ] - [ 0.0010726200000000, -0.0009852100000000, 0.0011702500000000 ] - [ -0.0000614000000000, 0.0001197600000000, 0.0000408200000000 ] - [ -0.0001657200000000, -0.0001498300000000, 0.0003617000000000 ] - [ 0.0000928300000000, -0.0000683400000000, 0.0000944400000000 ] - [ 0.0001341900000000, 0.0001816500000000, 0.0002872800000000 ] - [ -0.0008640300000000, 0.0004219200000000, 0.0006091100000000 ] - [ -0.0001272500000000, -0.0000274100000000, -0.0001323300000000 ] - [ 0.0008080200000000, -0.0005847900000000, 0.0006054000000000 ] - [ 0.0001394000000000, 0.0000312300000000, -0.0001232400000000 ] - [ 0.0003927800000000, -0.0001926700000000, 0.0000428500000000 ] - [ 0.0002113000000000, -0.0000332800000000, 0.0000222700000000 ] - [ 0.0001432500000000, -0.0005378200000000, 0.0001269400000000 ] - [ 0.0000862100000000, -0.0003159600000000, -0.0000102700000000 ] - [ -0.0031767400000000, 0.0036693200000000, -0.0008731700000000 ] - [ 0.0001577300000000, -0.0000542000000000, -0.0002832000000000 ] - [ -0.0011014900000000, 0.0031928500000000, 0.0020833700000000 ] - [ -0.0010346100000000, 0.0013560700000000, 0.0008979700000000 ] - [ 0.0012974900000000, 0.0008066000000000, -0.0009473900000000 ] - [ 0.0014141500000000, 0.0007467800000000, -0.0009202100000000 ] - [ -0.0013057800000000, -0.0008332500000000, -0.0009228100000000 ] - [ -0.0005802500000000, -0.0010702800000000, -0.0022901700000000 ] - [ 0.0009186500000000, -0.0015495400000000, 0.0009105000000000 ] - [ 0.0008167500000000, -0.0013197800000000, 0.0009107300000000 ] - [ 0.0007744500000000, 0.0009329200000000, -0.0012463600000000 ] - [ 0.0008197400000000, 0.0012773700000000, -0.0009596500000000 ] - [ -0.0008842600000000, -0.0009392000000000, -0.0013241900000000 ] - [ -0.0008384200000000, -0.0012498600000000, -0.0009939700000000 ] - [ 0.0016778500000000, -0.0007981400000000, 0.0002318800000000 ] - [ 0.0012581100000000, -0.0007959500000000, 0.0009737500000000 ] - [ -0.0019119500000000, 0.0006985900000000, -0.0001075300000000 ] - [ -0.0012513600000000, 0.0008365700000000, 0.0010076900000000 ] - [ -0.0030927800000000, 0.0013546500000000, -0.0033025600000000 ] - [ -0.0002754600000000, 0.0000776000000000, -0.0000795200000000 ] - [ 0.0001017100000000, 0.0002900200000000, 0.0000309800000000 ] - [ -0.0000244700000000, 0.0003296100000000, 0.0000772000000000 ] - [ -0.0002332500000000, -0.0003631200000000, 0.0000412500000000 ] - [ -0.0002086600000000, -0.0004297400000000, -0.0000596200000000 ] - [ 0.0006392500000000, -0.0010594900000000, 0.0003709300000000 ] - [ 0.0002348600000000, 0.0000108500000000, -0.0000803600000000 ] - [ 0.0011048100000000, -0.0012878600000000, 0.0012191100000000 ] - [ 0.0010658800000000, -0.0011800100000000, 0.0011805400000000 ] - [ -0.0001598900000000, 0.0001021200000000, 0.0000697900000000 ] - [ -0.0002169300000000, -0.0000286900000000, 0.0000401500000000 ] - [ -0.0023294200000000, 0.0013823500000000, 0.0005654600000000 ] - [ -0.0006040700000000, 0.0000313800000000, -0.0002060700000000 ] - [ 0.0002018100000000, 0.0000528400000000, -0.0002573700000000 ] - [ 0.0000727500000000, 0.0001987200000000, -0.0000306200000000 ] - [ 0.0018559100000000, 0.0050244900000000, -0.0027450900000000 ] - [ -0.0002444400000000, -0.0000323700000000, -0.0000346200000000 ] - [ -0.0007362800000000, -0.0005554700000000, -0.0013440000000000 ] - [ -0.0004297300000000, -0.0001875800000000, -0.0008933700000000 ] - [ 0.0008719300000000, 0.0009075900000000, -0.0012663500000000 ] - [ 0.0008402400000000, 0.0008455800000000, -0.0010441500000000 ] - [ -0.0011292300000000, 0.0008736900000000, 0.0011807100000000 ] - [ -0.0010564500000000, 0.0009661700000000, 0.0011665600000000 ] - [ -0.0013084800000000, -0.0017060100000000, -0.0011406500000000 ] - [ -0.0011199800000000, -0.0010148800000000, -0.0011995900000000 ] - [ 0.0042969200000000, 0.0041302400000000, -0.0013276200000000 ] - [ 0.0012089800000000, 0.0011023900000000, -0.0012322600000000 ] - [ -0.0013343200000000, 0.0014738000000000, 0.0013335800000000 ] - [ -0.0012605100000000, 0.0013586400000000, 0.0011205100000000 ] - [ -0.0002060000000000, -0.0014025400000000, 0.0004673700000000 ] - [ 0.0002201000000000, -0.0000347900000000, 0.0000646200000000 ] - [ -0.0016574900000000, 0.0036708200000000, 0.0016339500000000 ] - [ -0.0005955100000000, 0.0010549500000000, 0.0008226200000000 ] - [ -0.0012974300000000, 0.0010234700000000, 0.0007007500000000 ] - [ -0.0010401500000000, 0.0008717000000000, 0.0008371500000000 ] - [ 0.0040524100000000, -0.0035684100000000, 0.0004445000000000 ] - [ 0.0008419900000000, -0.0018391500000000, 0.0020681400000000 ] - [ -0.0008857500000000, -0.0011627500000000, -0.0008642700000000 ] - [ -0.0007013800000000, -0.0010913900000000, -0.0007971400000000 ] - [ 0.0030683900000000, 0.0029490800000000, 0.0022037900000000 ] - [ 0.0007524300000000, 0.0011452000000000, -0.0007547400000000 ] - [ 0.0029202500000000, 0.0012485400000000, 0.0002955300000000 ] - [ 0.0005287200000000, -0.0011504500000000, 0.0008136800000000 ] - [ -0.0010691100000000, -0.0004112600000000, -0.0005077200000000 ] - [ -0.0008591800000000, -0.0003715900000000, -0.0009451600000000 ] - [ 0.0012421100000000, 0.0002181100000000, -0.0005002900000000 ] - [ 0.0011527200000000, 0.0002703200000000, -0.0009782900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001896700000000, -0.0007477900000000, 0.0008365500000000 ] - [ -0.0000105000000000, 0.0000210500000000, -0.0002467100000000 ] - [ -0.0000116400000000, -0.0000234300000000, 0.0002151500000000 ] - [ -0.0001513200000000, -0.0000739800000000, 0.0000144900000000 ] - [ -0.0002072400000000, -0.0000335600000000, 0.0004327900000000 ] - [ -0.0000053200000000, -0.0000110200000000, 0.0002494400000000 ] - [ -0.0003622300000000, -0.0014656600000000, -0.0016029400000000 ] - [ -0.0000140500000000, 0.0001135300000000, -0.0002706400000000 ] - [ 0.0005801000000000, -0.0024420000000000, -0.0009033300000000 ] - [ -0.0000014800000000, -0.0000266600000000, -0.0000149300000000 ] - [ 0.0000783600000000, -0.0001751400000000, 0.0002118600000000 ] - [ 0.0001622700000000, -0.0001664500000000, -0.0001733900000000 ] - [ -0.0000463400000000, 0.0000167600000000, -0.0000648200000000 ] - [ 0.0000004800000000, 0.0000044000000000, -0.0000088600000000 ] - [ -0.0000331300000000, 0.0000244600000000, -0.0001635000000000 ] - [ 0.0000082800000000, 0.0000152000000000, 0.0001398600000000 ] - [ 0.0024151800000000, 0.0206581000000000, -0.0013740200000000 ] - [ -0.0001229800000000, -0.0004398600000000, -0.0004459200000000 ] - [ -0.0003522200000000, 0.0000445700000000, 0.0003821300000000 ] - [ -0.0003417100000000, 0.0000761100000000, 0.0003052000000000 ] - [ 0.0003502600000000, -0.0002621300000000, 0.0007764800000000 ] - [ 0.0003408400000000, -0.0001688000000000, 0.0000899100000000 ] - [ 0.0000920000000000, 0.0000535000000000, -0.0004504300000000 ] - [ 0.0001056000000000, 0.0004337000000000, -0.0003370700000000 ] - [ 0.0000554100000000, -0.0008143200000000, 0.0002373300000000 ] - [ 0.0000965800000000, -0.0004635900000000, 0.0003027200000000 ] - [ -0.0003605700000000, 0.0008186800000000, 0.0002619400000000 ] - [ -0.0001055300000000, 0.0004641200000000, 0.0003125800000000 ] - [ -0.0005108400000000, -0.0000845800000000, -0.0005034700000000 ] - [ -0.0005125200000000, -0.0000325400000000, 0.0001023600000000 ] - [ 0.0005298400000000, 0.0000779500000000, -0.0005395800000000 ] - [ 0.0005315200000000, 0.0001504400000000, -0.0000369700000000 ] - [ -0.0000421800000000, 0.0012640700000000, -0.0000369100000000 ] - [ -0.0000888000000000, 0.0002919400000000, -0.0001381100000000 ] - [ 0.0002444500000000, 0.0004828100000000, -0.0002086300000000 ] - [ 0.0003780300000000, 0.0000632500000000, 0.0000712400000000 ] - [ -0.0002062200000000, -0.0004192900000000, 0.0000452100000000 ] - [ -0.0002832900000000, -0.0000639300000000, 0.0001139500000000 ] - [ 0.0000013300000000, -0.0005920400000000, -0.0001683900000000 ] - [ 0.0000389500000000, -0.0002961700000000, -0.0000793800000000 ] - [ 0.0000896200000000, -0.0002256800000000, 0.0001411100000000 ] - [ 0.0000418100000000, 0.0002558700000000, 0.0000603900000000 ] - [ 0.0002701000000000, 0.0002664200000000, 0.0002226300000000 ] - [ -0.0000359700000000, -0.0002455300000000, 0.0001154100000000 ] - [ 0.0003371400000000, 0.0000509900000000, -0.0001031700000000 ] - [ 0.0000926200000000, 0.0004252000000000, -0.0002037400000000 ] - [ -0.0002766700000000, 0.0000010700000000, -0.0001182000000000 ] - [ -0.0002990900000000, -0.0001693800000000, -0.0000024000000000 ] - [ 0.0021096600000000, -0.0017564600000000, 0.0013513800000000 ] - [ 0.0011477200000000, -0.0010511400000000, 0.0011979000000000 ] - [ 0.0000312700000000, 0.0002230800000000, 0.0000921500000000 ] - [ 0.0001139000000000, 0.0004586000000000, -0.0001950800000000 ] - [ -0.0000476000000000, -0.0002508300000000, 0.0000605500000000 ] - [ -0.0000673000000000, -0.0004687500000000, -0.0001000100000000 ] - [ 0.0005177300000000, -0.0004502400000000, -0.0007382500000000 ] - [ -0.0002089900000000, -0.0000055500000000, -0.0000047300000000 ] - [ -0.0004575100000000, 0.0006110100000000, -0.0007286500000000 ] - [ 0.0002112300000000, -0.0000074500000000, 0.0000009700000000 ] - [ -0.0000186700000000, 0.0001872000000000, 0.0000561700000000 ] - [ 0.0001405800000000, 0.0000103500000000, 0.0001009700000000 ] - [ -0.0001829600000000, 0.0002090600000000, -0.0002732200000000 ] - [ -0.0001322800000000, -0.0000015600000000, -0.0001459500000000 ] - [ 0.0032631800000000, -0.0033566000000000, 0.0007669000000000 ] - [ -0.0001083100000000, 0.0003704100000000, 0.0001199400000000 ] - [ -0.0005493000000000, -0.0006439000000000, -0.0001116400000000 ] - [ -0.0006205400000000, 0.0011806600000000, 0.0010988700000000 ] - [ 0.0012699700000000, 0.0008395000000000, -0.0009894300000000 ] - [ 0.0011749400000000, 0.0008947900000000, -0.0009789200000000 ] - [ -0.0012634200000000, -0.0008117100000000, -0.0010153600000000 ] - [ -0.0019663200000000, -0.0005808100000000, 0.0003127700000000 ] - [ 0.0007363400000000, -0.0009836000000000, 0.0010840100000000 ] - [ 0.0008345900000000, -0.0012266400000000, 0.0010622000000000 ] - [ 0.0008750100000000, 0.0016229600000000, -0.0007120100000000 ] - [ 0.0008350500000000, 0.0012533400000000, -0.0010439200000000 ] - [ -0.0007686400000000, -0.0015960400000000, -0.0006692900000000 ] - [ -0.0008205000000000, -0.0012603800000000, -0.0010448400000000 ] - [ 0.0008890000000000, -0.0008469100000000, 0.0017086100000000 ] - [ 0.0013107800000000, -0.0008475800000000, 0.0009604200000000 ] - [ -0.0006507900000000, 0.0009497400000000, 0.0020552000000000 ] - [ -0.0013041500000000, 0.0008129200000000, 0.0009524000000000 ] - [ 0.0025186400000000, -0.0012622800000000, 0.0031280300000000 ] - [ -0.0002053400000000, -0.0000311500000000, -0.0000285200000000 ] - [ -0.0000995500000000, 0.0001788500000000, 0.0000971000000000 ] - [ -0.0000160200000000, 0.0001243200000000, 0.0000675900000000 ] - [ 0.0001990200000000, -0.0001138100000000, 0.0000720100000000 ] - [ 0.0002213700000000, -0.0000306400000000, 0.0001939900000000 ] - [ -0.0001593200000000, 0.0010215400000000, -0.0004809400000000 ] - [ 0.0002399100000000, -0.0000326800000000, -0.0000369800000000 ] - [ 0.0009221000000000, -0.0009211600000000, 0.0011479000000000 ] - [ 0.0009296600000000, -0.0009885700000000, 0.0011800000000000 ] - [ -0.0003320000000000, -0.0001826700000000, 0.0000224500000000 ] - [ -0.0002626100000000, -0.0000156500000000, 0.0000679700000000 ] - [ 0.0023340700000000, -0.0018585800000000, -0.0006845900000000 ] - [ 0.0005978200000000, -0.0004939300000000, 0.0000742100000000 ] - [ -0.0002148500000000, 0.0004196400000000, 0.0001362800000000 ] - [ -0.0000752200000000, 0.0002705700000000, -0.0000962800000000 ] - [ -0.0023670700000000, -0.0052175800000000, 0.0029382700000000 ] - [ -0.0001074600000000, 0.0000570500000000, 0.0001579000000000 ] - [ -0.0012720600000000, -0.0016272900000000, -0.0010199600000000 ] - [ -0.0015694600000000, -0.0019849800000000, -0.0014686300000000 ] - [ 0.0011444900000000, 0.0012882400000000, -0.0011002500000000 ] - [ 0.0011660500000000, 0.0013380800000000, -0.0013182700000000 ] - [ -0.0011220600000000, 0.0011873800000000, 0.0011955700000000 ] - [ -0.0011633100000000, 0.0010698400000000, 0.0012028400000000 ] - [ -0.0009042500000000, -0.0003301400000000, -0.0012255600000000 ] - [ -0.0010997600000000, -0.0010217300000000, -0.0011704100000000 ] - [ -0.0019221100000000, -0.0020010700000000, -0.0010589100000000 ] - [ 0.0009932100000000, 0.0009222100000000, -0.0011343300000000 ] - [ -0.0006707000000000, 0.0007077200000000, 0.0010294700000000 ] - [ -0.0007183300000000, 0.0007886400000000, 0.0012354500000000 ] - [ 0.0006757900000000, 0.0014130100000000, -0.0003464200000000 ] - [ 0.0002613200000000, 0.0000793200000000, 0.0000422700000000 ] - [ 0.0003715400000000, -0.0014760400000000, -0.0000519900000000 ] - [ -0.0006864000000000, 0.0011469100000000, 0.0007706000000000 ] - [ -0.0009055400000000, 0.0002572600000000, 0.0008879600000000 ] - [ -0.0011608600000000, 0.0004000700000000, 0.0007468900000000 ] - [ -0.0018575900000000, 0.0022945900000000, 0.0011176500000000 ] - [ 0.0013524000000000, 0.0005494800000000, -0.0004707900000000 ] - [ -0.0004000400000000, -0.0010358900000000, -0.0007285600000000 ] - [ -0.0005789700000000, -0.0011104000000000, -0.0007969600000000 ] - [ -0.0018011100000000, -0.0007512500000000, -0.0037936500000000 ] - [ 0.0005335500000000, 0.0010575900000000, -0.0008357000000000 ] - [ -0.0016359700000000, -0.0034360400000000, 0.0012909100000000 ] - [ 0.0007515800000000, -0.0010515500000000, 0.0007763000000000 ] - [ -0.0011307200000000, -0.0008650300000000, -0.0010795300000000 ] - [ -0.0013406500000000, -0.0008989800000000, -0.0006430900000000 ] - [ 0.0009561500000000, 0.0010578200000000, -0.0010834000000000 ] - [ 0.0010477000000000, 0.0010008600000000, -0.0006011800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001510100000000, -0.0008690600000000, -0.0000883100000000 ] - [ -0.0000795800000000, 0.0002768800000000, 0.0001355000000000 ] - [ 0.0000053300000000, -0.0000523200000000, 0.0002507700000000 ] - [ -0.0000208600000000, 0.0000085000000000, 0.0001699400000000 ] - [ -0.0000182000000000, -0.0000482000000000, 0.0001759400000000 ] - [ 0.0000075900000000, 0.0000215500000000, 0.0003250400000000 ] - [ 0.0002044700000000, 0.0013518500000000, -0.0005028800000000 ] - [ 0.0000259700000000, -0.0002924100000000, 0.0000686600000000 ] - [ -0.0001014300000000, 0.0008684900000000, -0.0003898800000000 ] - [ 0.0000165500000000, -0.0002375500000000, 0.0003159200000000 ] - [ -0.0001399000000000, -0.0006473100000000, 0.0001552500000000 ] - [ 0.0000906500000000, 0.0005201500000000, 0.0000241300000000 ] - [ 0.0000897400000000, 0.0000175000000000, -0.0001002300000000 ] - [ -0.0000017100000000, 0.0000008000000000, 0.0000573300000000 ] - [ 0.0000556700000000, 0.0000577800000000, -0.0000776600000000 ] - [ 0.0000198800000000, -0.0000205900000000, 0.0000872000000000 ] - [ -0.0011977800000000, 0.0006651200000000, -0.0245861300000000 ] - [ -0.0000769700000000, -0.0003228900000000, 0.0004691100000000 ] - [ 0.0000114600000000, -0.0002416000000000, 0.0002641800000000 ] - [ -0.0006781500000000, 0.0002748400000000, 0.0003886800000000 ] - [ 0.0003840700000000, -0.0001971900000000, 0.0002621000000000 ] - [ 0.0004607100000000, -0.0000865800000000, 0.0003896900000000 ] - [ 0.0000266800000000, 0.0003193100000000, -0.0004598300000000 ] - [ 0.0001073000000000, 0.0004334900000000, -0.0002307700000000 ] - [ 0.0001676800000000, -0.0005297000000000, 0.0002951000000000 ] - [ 0.0000977100000000, -0.0004680600000000, 0.0003411800000000 ] - [ -0.0001506200000000, 0.0005067800000000, 0.0002208000000000 ] - [ -0.0000948200000000, 0.0004581700000000, 0.0004300100000000 ] - [ -0.0008680300000000, 0.0003662000000000, -0.0002019500000000 ] - [ -0.0002642000000000, -0.0003059800000000, -0.0002036600000000 ] - [ 0.0007308700000000, 0.0003855100000000, -0.0003084000000000 ] - [ 0.0002276800000000, -0.0001080700000000, -0.0003079800000000 ] - [ -0.0008702800000000, 0.0003711100000000, -0.0008063400000000 ] - [ 0.0000852400000000, 0.0003257400000000, 0.0001588500000000 ] - [ 0.0008423600000000, 0.0002966500000000, -0.0002948000000000 ] - [ -0.0000190400000000, -0.0000198700000000, 0.0003342600000000 ] - [ -0.0002917600000000, -0.0001679600000000, -0.0000783100000000 ] - [ -0.0002496600000000, -0.0000330100000000, 0.0001822000000000 ] - [ 0.0000474200000000, -0.0003112200000000, -0.0001502600000000 ] - [ 0.0000274300000000, -0.0003027900000000, -0.0000250500000000 ] - [ 0.0000375600000000, 0.0001628100000000, 0.0001313900000000 ] - [ 0.0000083600000000, 0.0002588400000000, 0.0001087700000000 ] - [ -0.0010032100000000, -0.0001914800000000, 0.0001090300000000 ] - [ 0.0003725600000000, -0.0002922100000000, 0.0004969100000000 ] - [ -0.0002724100000000, -0.0003014600000000, 0.0002981400000000 ] - [ 0.0009898500000000, 0.0002428000000000, 0.0001279400000000 ] - [ -0.0002478700000000, -0.0000119900000000, -0.0000846700000000 ] - [ -0.0003079200000000, 0.0000199900000000, -0.0000941900000000 ] - [ 0.0012871800000000, -0.0012794800000000, 0.0012574800000000 ] - [ 0.0011185900000000, -0.0009957600000000, 0.0011306800000000 ] - [ -0.0000515100000000, 0.0001371900000000, 0.0001188900000000 ] - [ 0.0000037900000000, 0.0002460600000000, -0.0000005700000000 ] - [ 0.0001782600000000, -0.0001462400000000, 0.0001047100000000 ] - [ -0.0001122900000000, -0.0002638600000000, 0.0000075800000000 ] - [ -0.0000624800000000, -0.0000739500000000, 0.0000424400000000 ] - [ -0.0001243700000000, -0.0001503100000000, -0.0003428100000000 ] - [ -0.0000954200000000, 0.0002440900000000, -0.0003469300000000 ] - [ 0.0001866200000000, 0.0000163700000000, -0.0000753900000000 ] - [ -0.0001214200000000, -0.0000678100000000, 0.0004122800000000 ] - [ 0.0004309600000000, 0.0000595700000000, -0.0002526900000000 ] - [ 0.0000514600000000, -0.0001168500000000, 0.0000591100000000 ] - [ -0.0001087400000000, -0.0000861300000000, -0.0002245600000000 ] - [ 0.0030535700000000, -0.0019976200000000, 0.0036128300000000 ] - [ 0.0007552600000000, -0.0007679300000000, -0.0013233300000000 ] - [ -0.0017091000000000, 0.0055631800000000, 0.0048581900000000 ] - [ -0.0006826900000000, 0.0022350900000000, -0.0011530800000000 ] - [ 0.0008380400000000, 0.0010375400000000, -0.0016563800000000 ] - [ 0.0016093900000000, 0.0007079100000000, -0.0004247800000000 ] - [ -0.0009415500000000, -0.0007332600000000, -0.0014735600000000 ] - [ -0.0016707800000000, -0.0008781700000000, -0.0003155200000000 ] - [ 0.0008344900000000, -0.0012353700000000, 0.0010185200000000 ] - [ 0.0008227600000000, -0.0012447000000000, 0.0009911300000000 ] - [ 0.0007673400000000, 0.0014095100000000, -0.0007883900000000 ] - [ 0.0008506400000000, 0.0012090200000000, -0.0011369600000000 ] - [ -0.0007911800000000, -0.0014824600000000, -0.0006473400000000 ] - [ -0.0008632800000000, -0.0011450700000000, -0.0012619300000000 ] - [ 0.0008820500000000, -0.0010698400000000, 0.0021900400000000 ] - [ 0.0014067100000000, -0.0007328100000000, 0.0005328600000000 ] - [ -0.0011000100000000, 0.0008902000000000, 0.0013538900000000 ] - [ -0.0013983800000000, 0.0008042500000000, 0.0006325500000000 ] - [ 0.0025827400000000, -0.0011139700000000, 0.0034290500000000 ] - [ -0.0000380100000000, -0.0004285300000000, -0.0005460700000000 ] - [ -0.0003887300000000, 0.0002013400000000, 0.0000992200000000 ] - [ 0.0001537000000000, 0.0001957200000000, 0.0000559300000000 ] - [ 0.0000841800000000, -0.0001911200000000, 0.0001094600000000 ] - [ -0.0000425200000000, -0.0002068500000000, 0.0000273100000000 ] - [ 0.0002538800000000, 0.0000871200000000, 0.0000266700000000 ] - [ 0.0001754900000000, 0.0000303100000000, -0.0001854900000000 ] - [ 0.0009319100000000, -0.0009762700000000, 0.0012039400000000 ] - [ 0.0009747900000000, -0.0010573800000000, 0.0011475900000000 ] - [ -0.0001905800000000, 0.0002408800000000, 0.0003240200000000 ] - [ -0.0002642500000000, -0.0002724000000000, -0.0001349100000000 ] - [ -0.0033186300000000, 0.0020091600000000, 0.0050720300000000 ] - [ -0.0012294100000000, 0.0001731300000000, -0.0007264300000000 ] - [ -0.0000425500000000, 0.0001946800000000, 0.0000254900000000 ] - [ 0.0000525000000000, 0.0002726800000000, -0.0001293200000000 ] - [ -0.0007865800000000, -0.0011106300000000, 0.0007592100000000 ] - [ -0.0003313600000000, -0.0000819300000000, -0.0002585300000000 ] - [ -0.0020941100000000, -0.0024559300000000, -0.0015664000000000 ] - [ -0.0001128800000000, 0.0000316600000000, -0.0011051400000000 ] - [ 0.0009639100000000, 0.0007345400000000, -0.0011155300000000 ] - [ 0.0010932500000000, 0.0013904200000000, -0.0012752900000000 ] - [ -0.0010619900000000, 0.0010167100000000, 0.0012296900000000 ] - [ -0.0012081900000000, 0.0010847600000000, 0.0011410400000000 ] - [ -0.0003864000000000, -0.0005440400000000, -0.0009425100000000 ] - [ -0.0011972100000000, -0.0010577300000000, -0.0012728500000000 ] - [ 0.0006412800000000, 0.0006710300000000, -0.0011557000000000 ] - [ 0.0011308600000000, 0.0010337800000000, -0.0014886200000000 ] - [ -0.0008460400000000, 0.0011146800000000, 0.0011958200000000 ] - [ -0.0009722800000000, 0.0009478300000000, 0.0011478800000000 ] - [ 0.0002102700000000, 0.0000501600000000, 0.0000653300000000 ] - [ 0.0002838300000000, 0.0001348200000000, -0.0000407100000000 ] - [ -0.0001798900000000, -0.0010192100000000, -0.0007201400000000 ] - [ -0.0008572800000000, 0.0014845400000000, 0.0011906500000000 ] - [ -0.0009421800000000, 0.0007583900000000, 0.0006980900000000 ] - [ -0.0012168600000000, 0.0004587800000000, 0.0008783700000000 ] - [ 0.0039137100000000, -0.0006785200000000, 0.0077984500000000 ] - [ 0.0003623200000000, -0.0030666800000000, 0.0048063100000000 ] - [ -0.0007793200000000, -0.0010933600000000, -0.0014551200000000 ] - [ -0.0004330900000000, -0.0011107000000000, -0.0000585900000000 ] - [ 0.0002969500000000, 0.0010806300000000, -0.0015023600000000 ] - [ 0.0006422000000000, 0.0012037600000000, -0.0002745400000000 ] - [ 0.0002120800000000, -0.0014227500000000, 0.0010791600000000 ] - [ 0.0006397000000000, -0.0010495500000000, 0.0010879200000000 ] - [ -0.0010873100000000, -0.0007654900000000, -0.0009902600000000 ] - [ -0.0011050000000000, -0.0006490500000000, -0.0006474900000000 ] - [ 0.0011759900000000, 0.0008483800000000, -0.0011988100000000 ] - [ 0.0010578200000000, 0.0006584800000000, -0.0004895200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001485000000000, 0.0008756900000000, -0.0003751700000000 ] - [ 0.0000772500000000, -0.0002759500000000, -0.0005995700000000 ] - [ -0.0000064400000000, 0.0000563800000000, 0.0002127500000000 ] - [ 0.0000224900000000, -0.0000038000000000, 0.0002936900000000 ] - [ 0.0000239300000000, 0.0000479300000000, 0.0002884900000000 ] - [ -0.0000032900000000, -0.0000211200000000, 0.0001418100000000 ] - [ -0.0002038400000000, -0.0013491100000000, 0.0000386300000000 ] - [ -0.0000255600000000, 0.0002899600000000, -0.0005319200000000 ] - [ 0.0001006600000000, -0.0008629600000000, 0.0004025300000000 ] - [ -0.0000143100000000, 0.0002401000000000, -0.0003074700000000 ] - [ 0.0001398100000000, 0.0006451100000000, -0.0001659200000000 ] - [ -0.0000966600000000, -0.0005237900000000, -0.0000333100000000 ] - [ -0.0000912900000000, -0.0000209000000000, 0.0000914100000000 ] - [ -0.0000007500000000, -0.0000058700000000, -0.0000623700000000 ] - [ -0.0000537300000000, -0.0000565800000000, 0.0000906100000000 ] - [ -0.0000177800000000, 0.0000215700000000, -0.0000748900000000 ] - [ 0.0009681600000000, -0.0015120300000000, 0.0236807600000000 ] - [ -0.0001383000000000, -0.0005617100000000, -0.0011217500000000 ] - [ -0.0008948100000000, 0.0004579200000000, 0.0003901300000000 ] - [ -0.0002036800000000, -0.0000555700000000, 0.0002653900000000 ] - [ 0.0004980000000000, -0.0000165800000000, 0.0003874600000000 ] - [ 0.0004217700000000, -0.0001258500000000, 0.0002675800000000 ] - [ 0.0001865700000000, 0.0005650900000000, -0.0001958900000000 ] - [ 0.0001092700000000, 0.0004535900000000, -0.0004240900000000 ] - [ 0.0000519000000000, -0.0003540600000000, 0.0003610900000000 ] - [ 0.0001175000000000, -0.0004174200000000, 0.0003143400000000 ] - [ -0.0000619100000000, 0.0003780800000000, 0.0004341700000000 ] - [ -0.0001204100000000, 0.0004287200000000, 0.0002279800000000 ] - [ -0.0000137400000000, -0.0005835300000000, -0.0004480400000000 ] - [ -0.0006207900000000, 0.0000874900000000, -0.0004451300000000 ] - [ 0.0001495900000000, -0.0001714400000000, -0.0003440200000000 ] - [ 0.0006545100000000, 0.0003229900000000, -0.0003453600000000 ] - [ 0.0008141300000000, 0.0001894100000000, 0.0006237700000000 ] - [ -0.0001503000000000, 0.0002382900000000, -0.0003363400000000 ] - [ -0.0002804100000000, -0.0002314100000000, 0.0004724500000000 ] - [ 0.0005829300000000, 0.0000849000000000, -0.0001586700000000 ] - [ -0.0002722700000000, 0.0001031900000000, 0.0002532800000000 ] - [ -0.0003134000000000, -0.0000343900000000, -0.0000051300000000 ] - [ 0.0000167500000000, -0.0002507900000000, -0.0000260200000000 ] - [ 0.0000357000000000, -0.0002617900000000, -0.0001516400000000 ] - [ 0.0000244900000000, 0.0004018200000000, 0.0000498200000000 ] - [ 0.0000568100000000, 0.0003029300000000, 0.0000686000000000 ] - [ 0.0009456700000000, -0.0003712700000000, 0.0000707000000000 ] - [ -0.0004370700000000, -0.0002698100000000, -0.0003165400000000 ] - [ 0.0008358300000000, 0.0002368900000000, -0.0004739000000000 ] - [ -0.0004348900000000, -0.0003107700000000, -0.0003068500000000 ] - [ -0.0003156000000000, 0.0000761500000000, -0.0000908200000000 ] - [ -0.0002537100000000, 0.0000457500000000, -0.0000811800000000 ] - [ 0.0008852300000000, -0.0007212900000000, 0.0011044500000000 ] - [ 0.0010851200000000, -0.0010283400000000, 0.0012355600000000 ] - [ 0.0000103200000000, 0.0001907600000000, 0.0000313600000000 ] - [ -0.0000522600000000, 0.0000689200000000, 0.0001622700000000 ] - [ -0.0001246700000000, -0.0001643300000000, 0.0000625900000000 ] - [ 0.0001850900000000, -0.0000184100000000, 0.0001867100000000 ] - [ -0.0002783300000000, 0.0000413200000000, -0.0001775000000000 ] - [ -0.0002036300000000, 0.0001085600000000, 0.0001966500000000 ] - [ 0.0004300300000000, -0.0002060200000000, 0.0002075800000000 ] - [ 0.0001499500000000, 0.0000179800000000, -0.0000614700000000 ] - [ 0.0004726300000000, 0.0000412300000000, -0.0002857300000000 ] - [ -0.0000985100000000, -0.0000966000000000, 0.0003965800000000 ] - [ -0.0001036100000000, -0.0001956600000000, -0.0002218500000000 ] - [ 0.0000492100000000, -0.0002125600000000, 0.0000481900000000 ] - [ -0.0028992400000000, 0.0022292700000000, -0.0036750700000000 ] - [ -0.0006930600000000, 0.0010675300000000, 0.0011442600000000 ] - [ 0.0001100500000000, -0.0031826400000000, -0.0031357400000000 ] - [ -0.0009749300000000, 0.0002848000000000, 0.0031785900000000 ] - [ 0.0017126300000000, 0.0006124600000000, -0.0003099000000000 ] - [ 0.0009558600000000, 0.0009383700000000, -0.0015176000000000 ] - [ -0.0016165400000000, -0.0009139700000000, -0.0004811800000000 ] - [ -0.0008603600000000, -0.0007759500000000, -0.0016880500000000 ] - [ 0.0008241600000000, -0.0012838600000000, 0.0010037000000000 ] - [ 0.0008330900000000, -0.0012852600000000, 0.0010150100000000 ] - [ 0.0008849300000000, 0.0011332100000000, -0.0011938500000000 ] - [ 0.0008038800000000, 0.0013241000000000, -0.0008609000000000 ] - [ -0.0008642800000000, -0.0010459500000000, -0.0013588400000000 ] - [ -0.0007977000000000, -0.0013591800000000, -0.0007889700000000 ] - [ 0.0016727600000000, -0.0005801100000000, -0.0002243500000000 ] - [ 0.0011504100000000, -0.0009159700000000, 0.0014270600000000 ] - [ -0.0014586700000000, 0.0007593700000000, 0.0006026800000000 ] - [ -0.0011501200000000, 0.0008474500000000, 0.0013430200000000 ] - [ -0.0031254400000000, 0.0011993600000000, -0.0035627500000000 ] - [ -0.0004334100000000, 0.0004495700000000, 0.0004296000000000 ] - [ 0.0003743200000000, 0.0002609500000000, 0.0000365800000000 ] - [ -0.0002061900000000, 0.0002534800000000, 0.0000936900000000 ] - [ -0.0000967200000000, -0.0002788500000000, 0.0000146600000000 ] - [ 0.0000470400000000, -0.0002567600000000, 0.0001043100000000 ] - [ 0.0002225200000000, -0.0001150200000000, -0.0001401000000000 ] - [ 0.0002935100000000, -0.0000387800000000, 0.0000633200000000 ] - [ 0.0010800500000000, -0.0012132500000000, 0.0011611500000000 ] - [ 0.0010256400000000, -0.0011179900000000, 0.0012150900000000 ] - [ -0.0002869200000000, -0.0002825800000000, -0.0002128100000000 ] - [ -0.0002053700000000, 0.0002573100000000, 0.0002572100000000 ] - [ 0.0031684100000000, -0.0023847600000000, -0.0049459700000000 ] - [ 0.0011981700000000, -0.0006275100000000, 0.0005849300000000 ] - [ 0.0000582100000000, 0.0002670500000000, -0.0001571000000000 ] - [ -0.0000251000000000, 0.0001854100000000, -0.0000103600000000 ] - [ 0.0004772200000000, 0.0011760400000000, -0.0006208900000000 ] - [ -0.0000067600000000, 0.0001166500000000, 0.0003955800000000 ] - [ 0.0001021100000000, 0.0002954800000000, -0.0007939000000000 ] - [ -0.0018669500000000, -0.0021809000000000, -0.0012509300000000 ] - [ 0.0010326000000000, 0.0014334100000000, -0.0012447600000000 ] - [ 0.0008929900000000, 0.0007647000000000, -0.0010821000000000 ] - [ -0.0011537300000000, 0.0010167200000000, 0.0011403300000000 ] - [ -0.0009865500000000, 0.0009315300000000, 0.0012244300000000 ] - [ -0.0018155500000000, -0.0014766300000000, -0.0014218600000000 ] - [ -0.0010025900000000, -0.0009651300000000, -0.0010920700000000 ] - [ 0.0015445700000000, 0.0013362200000000, -0.0012027700000000 ] - [ 0.0010555400000000, 0.0009774000000000, -0.0008736400000000 ] - [ -0.0011492800000000, 0.0010544600000000, 0.0011668900000000 ] - [ -0.0009980900000000, 0.0011887200000000, 0.0012068700000000 ] - [ 0.0002512100000000, -0.0000623200000000, 0.0000674100000000 ] - [ 0.0001910700000000, -0.0001091200000000, 0.0001564000000000 ] - [ -0.0010963200000000, 0.0032111100000000, 0.0023072000000000 ] - [ -0.0004278200000000, 0.0007166100000000, 0.0004040600000000 ] - [ -0.0012582200000000, 0.0005253000000000, 0.0008915800000000 ] - [ -0.0009809600000000, 0.0008160500000000, 0.0007102500000000 ] - [ -0.0016759700000000, -0.0005965100000000, -0.0060967300000000 ] - [ 0.0018321000000000, 0.0017872700000000, -0.0032398200000000 ] - [ -0.0005085600000000, -0.0011053700000000, -0.0001347600000000 ] - [ -0.0008477100000000, -0.0010903300000000, -0.0015350400000000 ] - [ 0.0009904400000000, 0.0011285200000000, -0.0000691700000000 ] - [ 0.0006458900000000, 0.0009956600000000, -0.0013184500000000 ] - [ 0.0010644800000000, -0.0007825600000000, 0.0005164000000000 ] - [ 0.0006485800000000, -0.0011489200000000, 0.0005055500000000 ] - [ -0.0011097200000000, -0.0005144300000000, -0.0005999700000000 ] - [ -0.0010921200000000, -0.0006268100000000, -0.0009386500000000 ] - [ 0.0010215300000000, 0.0004310100000000, -0.0003877600000000 ] - [ 0.0011411600000000, 0.0006178900000000, -0.0010918600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002132600000000, 0.0000636600000000, -0.0002846300000000 ] - [ -0.0000266300000000, 0.0001130300000000, -0.0000370000000000 ] - [ 0.0001106800000000, 0.0004361600000000, -0.0000697400000000 ] - [ 0.0000210300000000, 0.0000147600000000, 0.0002295100000000 ] - [ 0.0002676400000000, 0.0005626600000000, 0.0005461800000000 ] - [ 0.0000267500000000, 0.0000297100000000, 0.0001993400000000 ] - [ 0.0001582000000000, 0.0002724100000000, -0.0003409700000000 ] - [ 0.0000065700000000, 0.0000122000000000, -0.0002728700000000 ] - [ 0.0001548800000000, -0.0000987700000000, -0.0001066400000000 ] - [ -0.0000084600000000, -0.0001197400000000, 0.0000783200000000 ] - [ 0.0000022800000000, -0.0002159500000000, 0.0000948100000000 ] - [ 0.0000341900000000, -0.0000281300000000, -0.0000354700000000 ] - [ 0.0000198400000000, -0.0006947400000000, 0.0002442300000000 ] - [ 0.0000205700000000, -0.0000915400000000, -0.0000994400000000 ] - [ -0.0000431600000000, -0.0006079600000000, -0.0000211600000000 ] - [ -0.0000345500000000, -0.0000557800000000, -0.0000232200000000 ] - [ 0.0030222200000000, -0.0004287800000000, -0.0011757700000000 ] - [ -0.0001483000000000, -0.0003858700000000, -0.0002092300000000 ] - [ -0.0000531000000000, 0.0002199000000000, 0.0004630700000000 ] - [ -0.0004099600000000, 0.0001134300000000, 0.0003245100000000 ] - [ -0.0000084300000000, 0.0001022000000000, 0.0005892100000000 ] - [ 0.0004141000000000, -0.0000782700000000, 0.0002763500000000 ] - [ 0.0002089100000000, 0.0004731600000000, -0.0003440200000000 ] - [ 0.0001231500000000, 0.0004365200000000, -0.0003230100000000 ] - [ -0.0000125900000000, -0.0003836000000000, 0.0003342700000000 ] - [ 0.0001137300000000, -0.0004334300000000, 0.0003033100000000 ] - [ 0.0007829900000000, 0.0007461000000000, 0.0012972200000000 ] - [ -0.0000232200000000, 0.0004406200000000, -0.0000764400000000 ] - [ -0.0008986000000000, -0.0000650900000000, -0.0000496900000000 ] - [ -0.0005235800000000, -0.0001254200000000, -0.0005931700000000 ] - [ 0.0006456200000000, 0.0001864500000000, -0.0003129500000000 ] - [ 0.0004749100000000, 0.0000976400000000, -0.0002837800000000 ] - [ -0.0175934000000000, -0.0002073800000000, 0.0038275000000000 ] - [ -0.0000951500000000, 0.0002519000000000, -0.0001407900000000 ] - [ 0.0010792200000000, -0.0000184100000000, 0.0001413000000000 ] - [ 0.0003460900000000, 0.0000224700000000, 0.0000756400000000 ] - [ -0.0003197600000000, 0.0000176200000000, 0.0001850600000000 ] - [ -0.0002951200000000, -0.0000236300000000, 0.0000460700000000 ] - [ 0.0000591800000000, -0.0003001200000000, -0.0000941200000000 ] - [ 0.0000367700000000, -0.0002760000000000, -0.0001094800000000 ] - [ 0.0000717700000000, 0.0003322200000000, 0.0000184000000000 ] - [ -0.0000213500000000, 0.0002988000000000, 0.0001182700000000 ] - [ 0.0000778600000000, -0.0002854900000000, 0.0001042600000000 ] - [ 0.0003949000000000, -0.0003686500000000, 0.0000586800000000 ] - [ -0.0004728000000000, -0.0001767400000000, 0.0000740200000000 ] - [ 0.0000531100000000, -0.0001776100000000, -0.0004054100000000 ] - [ -0.0002211900000000, 0.0000407300000000, -0.0000863600000000 ] - [ -0.0002687800000000, 0.0000416900000000, -0.0000549300000000 ] - [ 0.0045034900000000, -0.0023041400000000, 0.0022138700000000 ] - [ 0.0015273600000000, -0.0013326700000000, 0.0013813400000000 ] - [ -0.0000305700000000, 0.0002105300000000, 0.0000845700000000 ] - [ 0.0000114400000000, 0.0001526300000000, 0.0000796900000000 ] - [ 0.0006214400000000, 0.0007489800000000, 0.0011785700000000 ] - [ 0.0000621700000000, -0.0001744000000000, -0.0001926900000000 ] - [ -0.0003745500000000, 0.0001636000000000, -0.0000704100000000 ] - [ -0.0004598600000000, 0.0001550900000000, 0.0001105100000000 ] - [ 0.0006716400000000, -0.0002434600000000, 0.0003100500000000 ] - [ 0.0003726200000000, 0.0000075700000000, 0.0001051300000000 ] - [ -0.0000281100000000, -0.0000477900000000, 0.0002137100000000 ] - [ 0.0000999400000000, -0.0000567800000000, 0.0001429200000000 ] - [ -0.0000493100000000, -0.0000978600000000, -0.0001568000000000 ] - [ -0.0000065000000000, -0.0001872900000000, -0.0000362000000000 ] - [ -0.0006110000000000, 0.0008634700000000, 0.0007421700000000 ] - [ -0.0000484100000000, 0.0002388300000000, -0.0000062400000000 ] - [ -0.0009540600000000, 0.0011618000000000, 0.0013330600000000 ] - [ -0.0007838500000000, 0.0017074200000000, 0.0000594700000000 ] - [ 0.0010654400000000, 0.0008120700000000, -0.0010330200000000 ] - [ 0.0012064200000000, 0.0008250200000000, -0.0010810300000000 ] - [ -0.0011033900000000, -0.0007954600000000, -0.0011316800000000 ] - [ -0.0011568500000000, -0.0008195600000000, -0.0007922300000000 ] - [ 0.0008151700000000, -0.0012774600000000, 0.0010146600000000 ] - [ 0.0008112000000000, -0.0013581000000000, 0.0008299100000000 ] - [ 0.0009237700000000, 0.0011498300000000, -0.0012013600000000 ] - [ 0.0008183000000000, 0.0012916900000000, -0.0009310700000000 ] - [ 0.0037119300000000, -0.0032860600000000, 0.0004074500000000 ] - [ -0.0008420300000000, -0.0012774300000000, -0.0009856900000000 ] - [ 0.0022808200000000, -0.0008258800000000, -0.0003741500000000 ] - [ 0.0013002900000000, -0.0008244400000000, 0.0010018500000000 ] - [ -0.0015860700000000, 0.0008888200000000, 0.0005855800000000 ] - [ -0.0012672600000000, 0.0008356800000000, 0.0010226400000000 ] - [ 0.0020483600000000, -0.0010363500000000, -0.0019352300000000 ] - [ -0.0000537800000000, -0.0000505400000000, -0.0001321000000000 ] - [ -0.0016675000000000, -0.0004266500000000, 0.0008256300000000 ] - [ -0.0000801800000000, 0.0002111500000000, 0.0000678900000000 ] - [ -0.0000166800000000, -0.0003452300000000, 0.0000241000000000 ] - [ 0.0001023800000000, -0.0002400700000000, 0.0001275300000000 ] - [ 0.0001441000000000, 0.0001396700000000, -0.0001394900000000 ] - [ 0.0001773100000000, 0.0000495500000000, -0.0001255400000000 ] - [ 0.0010742200000000, -0.0014206100000000, 0.0011985000000000 ] - [ 0.0010423400000000, -0.0011581300000000, 0.0011939700000000 ] - [ -0.0005492500000000, -0.0003858700000000, -0.0001436200000000 ] - [ -0.0003463200000000, -0.0001555000000000, 0.0001198700000000 ] - [ -0.0005450200000000, 0.0009836800000000, -0.0001499300000000 ] - [ 0.0000249700000000, -0.0002054600000000, 0.0000182800000000 ] - [ -0.0001154800000000, 0.0002146400000000, -0.0000281200000000 ] - [ -0.0000615600000000, 0.0002520200000000, -0.0000427400000000 ] - [ 0.0038069100000000, 0.0001907900000000, 0.0016793900000000 ] - [ 0.0000017600000000, 0.0001302100000000, 0.0001635200000000 ] - [ -0.0017740000000000, -0.0017669100000000, -0.0013425900000000 ] - [ -0.0011049300000000, -0.0011740200000000, -0.0011811800000000 ] - [ 0.0009589500000000, 0.0008929200000000, -0.0012073900000000 ] - [ 0.0008958500000000, 0.0009251200000000, -0.0011114000000000 ] - [ -0.0010666100000000, 0.0009905200000000, 0.0011683300000000 ] - [ -0.0012080500000000, 0.0010185800000000, 0.0012236900000000 ] - [ -0.0012252100000000, -0.0012377900000000, -0.0012818500000000 ] - [ -0.0010443300000000, -0.0009767000000000, -0.0011771200000000 ] - [ 0.0005648200000000, 0.0007022500000000, -0.0010650700000000 ] - [ 0.0008876200000000, 0.0008363200000000, -0.0012090800000000 ] - [ 0.0002373300000000, 0.0012653200000000, 0.0001294400000000 ] - [ -0.0009508300000000, 0.0010391600000000, 0.0011797100000000 ] - [ 0.0005312600000000, 0.0002508500000000, -0.0001269100000000 ] - [ 0.0002390200000000, -0.0000485200000000, 0.0000782300000000 ] - [ -0.0022018800000000, 0.0034122200000000, 0.0026176200000000 ] - [ -0.0007763800000000, 0.0012593200000000, 0.0007211500000000 ] - [ -0.0009093700000000, 0.0006778700000000, 0.0009064900000000 ] - [ -0.0010060900000000, 0.0007294100000000, 0.0007599000000000 ] - [ 0.0040324800000000, -0.0019747800000000, 0.0015634500000000 ] - [ 0.0011708100000000, -0.0004998400000000, 0.0005259500000000 ] - [ -0.0004601900000000, -0.0007130500000000, -0.0006994700000000 ] - [ -0.0004973600000000, -0.0009992300000000, -0.0007342900000000 ] - [ -0.0041541300000000, 0.0011276600000000, -0.0036351200000000 ] - [ 0.0002729100000000, 0.0013240300000000, -0.0007225600000000 ] - [ 0.0010862000000000, -0.0009225300000000, 0.0010134700000000 ] - [ 0.0009348200000000, -0.0011276300000000, 0.0006189600000000 ] - [ -0.0012031200000000, -0.0004586100000000, -0.0006349900000000 ] - [ -0.0011723000000000, -0.0006486800000000, -0.0008525100000000 ] - [ 0.0037856800000000, 0.0025667500000000, -0.0064014700000000 ] - [ 0.0012065500000000, 0.0007995200000000, -0.0007491200000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002181000000000, -0.0000647800000000, -0.0001810500000000 ] - [ 0.0000254900000000, -0.0001125900000000, -0.0004281400000000 ] - [ -0.0001115600000000, -0.0004324700000000, 0.0005320700000000 ] - [ -0.0000181000000000, -0.0000096800000000, 0.0002331700000000 ] - [ -0.0002622500000000, -0.0005667400000000, -0.0000824100000000 ] - [ -0.0000222200000000, -0.0000294300000000, 0.0002670200000000 ] - [ -0.0001580100000000, -0.0002728100000000, -0.0001219800000000 ] - [ -0.0000049700000000, -0.0000163900000000, -0.0001904800000000 ] - [ -0.0001554800000000, 0.0001020200000000, 0.0001130300000000 ] - [ 0.0000120200000000, 0.0001212500000000, -0.0000694100000000 ] - [ -0.0000025400000000, 0.0002132000000000, -0.0001072700000000 ] - [ -0.0000396500000000, 0.0000256700000000, 0.0000251300000000 ] - [ -0.0000192500000000, 0.0006940900000000, -0.0002547900000000 ] - [ -0.0000223900000000, 0.0000863200000000, 0.0000935800000000 ] - [ 0.0000485800000000, 0.0006100200000000, 0.0000328400000000 ] - [ 0.0000371700000000, 0.0000564100000000, 0.0000342300000000 ] - [ -0.0031875200000000, -0.0004591300000000, 0.0005059900000000 ] - [ -0.0000656400000000, -0.0004993200000000, -0.0004441400000000 ] - [ -0.0008288300000000, -0.0000039900000000, 0.0001894800000000 ] - [ -0.0004730800000000, 0.0001050700000000, 0.0003259300000000 ] - [ 0.0008919800000000, -0.0003150800000000, 0.0000593100000000 ] - [ 0.0004697500000000, -0.0001338600000000, 0.0003795600000000 ] - [ 0.0000024800000000, 0.0004106100000000, -0.0003110300000000 ] - [ 0.0000941600000000, 0.0004508900000000, -0.0003325100000000 ] - [ 0.0002337400000000, -0.0005037900000000, 0.0003187300000000 ] - [ 0.0001018500000000, -0.0004537800000000, 0.0003506200000000 ] - [ -0.0010024000000000, 0.0001358600000000, -0.0006545600000000 ] - [ -0.0001910000000000, 0.0004462600000000, 0.0007326400000000 ] - [ 0.0000148700000000, -0.0001530800000000, -0.0006048900000000 ] - [ -0.0003599100000000, -0.0000955800000000, -0.0000559400000000 ] - [ 0.0002374000000000, 0.0000297200000000, -0.0003373600000000 ] - [ 0.0004096200000000, 0.0001163600000000, -0.0003701200000000 ] - [ 0.0175263400000000, 0.0007777000000000, -0.0040707200000000 ] - [ 0.0000309800000000, 0.0003132300000000, -0.0000362400000000 ] - [ -0.0005136000000000, 0.0000836900000000, 0.0000363100000000 ] - [ 0.0002204400000000, 0.0000433600000000, 0.0000976000000000 ] - [ -0.0002433400000000, -0.0000855000000000, -0.0000114100000000 ] - [ -0.0002681200000000, -0.0000455700000000, 0.0001300600000000 ] - [ 0.0000076500000000, -0.0002640300000000, -0.0000813300000000 ] - [ 0.0000282100000000, -0.0002902800000000, -0.0000687500000000 ] - [ -0.0000079900000000, 0.0002323800000000, 0.0001609800000000 ] - [ 0.0000884800000000, 0.0002627100000000, 0.0000583600000000 ] - [ -0.0001422600000000, -0.0002809100000000, 0.0000709900000000 ] - [ -0.0004587500000000, -0.0001954800000000, 0.0001193900000000 ] - [ 0.0010370400000000, 0.0001114500000000, -0.0002532900000000 ] - [ 0.0005088500000000, 0.0001120700000000, 0.0002320500000000 ] - [ -0.0003428500000000, 0.0000241500000000, -0.0000889000000000 ] - [ -0.0002935600000000, 0.0000255900000000, -0.0001212400000000 ] - [ -0.0023205100000000, 0.0002735000000000, 0.0001329800000000 ] - [ 0.0006926000000000, -0.0007035700000000, 0.0009864000000000 ] - [ -0.0000048600000000, 0.0001237800000000, 0.0000574600000000 ] - [ -0.0000570800000000, 0.0001642100000000, 0.0000790600000000 ] - [ -0.0005725100000000, -0.0010636900000000, -0.0010169100000000 ] - [ 0.0000040000000000, -0.0001163700000000, 0.0003783000000000 ] - [ 0.0000244900000000, -0.0001882500000000, -0.0000525700000000 ] - [ 0.0001283200000000, -0.0001930000000000, -0.0002524700000000 ] - [ -0.0003402100000000, 0.0002810600000000, -0.0004552200000000 ] - [ -0.0000265000000000, 0.0000194400000000, -0.0002343000000000 ] - [ 0.0003967300000000, 0.0000333300000000, -0.0001047400000000 ] - [ 0.0002443200000000, 0.0000263600000000, -0.0000108400000000 ] - [ 0.0000028400000000, -0.0002215500000000, -0.0000005800000000 ] - [ -0.0000448100000000, -0.0001222200000000, -0.0001303100000000 ] - [ 0.0006577000000000, -0.0005442300000000, -0.0008992700000000 ] - [ 0.0001102500000000, 0.0000595800000000, -0.0001730700000000 ] - [ -0.0007027200000000, 0.0013563800000000, 0.0006934300000000 ] - [ -0.0008706400000000, 0.0008274200000000, 0.0019383000000000 ] - [ 0.0014936700000000, 0.0008357900000000, -0.0009219800000000 ] - [ 0.0013753900000000, 0.0008167100000000, -0.0008353000000000 ] - [ -0.0014624800000000, -0.0008503100000000, -0.0008100200000000 ] - [ -0.0013802500000000, -0.0008330600000000, -0.0012031700000000 ] - [ 0.0008424000000000, -0.0012501200000000, 0.0009913600000000 ] - [ 0.0008442400000000, -0.0011772800000000, 0.0011650800000000 ] - [ 0.0007273000000000, 0.0013979100000000, -0.0007702900000000 ] - [ 0.0008357400000000, 0.0012442800000000, -0.0010613700000000 ] - [ -0.0056237300000000, 0.0008348400000000, -0.0023727900000000 ] - [ -0.0008156400000000, -0.0012347500000000, -0.0010519300000000 ] - [ 0.0002748800000000, -0.0008247100000000, 0.0023386700000000 ] - [ 0.0012641400000000, -0.0008219500000000, 0.0009427100000000 ] - [ -0.0009788800000000, 0.0007589500000000, 0.0013529300000000 ] - [ -0.0012839000000000, 0.0008135700000000, 0.0009433300000000 ] - [ -0.0024928400000000, 0.0010912200000000, 0.0017697800000000 ] - [ -0.0004212600000000, 0.0000837000000000, 0.0000180700000000 ] - [ 0.0016568300000000, 0.0008891300000000, -0.0006910000000000 ] - [ 0.0000422600000000, 0.0002421600000000, 0.0000755900000000 ] - [ -0.0000056800000000, -0.0001282200000000, 0.0000942000000000 ] - [ -0.0001024400000000, -0.0002258400000000, 0.0000009400000000 ] - [ 0.0003399800000000, -0.0001861200000000, 0.0000325700000000 ] - [ 0.0002957000000000, -0.0000659300000000, 0.0000053000000000 ] - [ 0.0009471800000000, -0.0007808700000000, 0.0011671200000000 ] - [ 0.0009637500000000, -0.0010237500000000, 0.0011681300000000 ] - [ 0.0000654200000000, 0.0003220000000000, 0.0002436900000000 ] - [ -0.0001271900000000, 0.0001240900000000, -0.0000058200000000 ] - [ 0.0006093400000000, -0.0014211200000000, 0.0000799300000000 ] - [ -0.0000520000000000, -0.0002501200000000, -0.0001606900000000 ] - [ 0.0001216700000000, 0.0002503700000000, -0.0001008400000000 ] - [ 0.0000737600000000, 0.0002113400000000, -0.0000906600000000 ] - [ -0.0040741300000000, -0.0002139100000000, -0.0015313200000000 ] - [ -0.0003514800000000, -0.0001048500000000, -0.0000387400000000 ] - [ -0.0002341700000000, -0.0004175400000000, -0.0010195000000000 ] - [ -0.0008797400000000, -0.0009824300000000, -0.0011785000000000 ] - [ 0.0010480300000000, 0.0012872700000000, -0.0011549800000000 ] - [ 0.0011048600000000, 0.0012485300000000, -0.0012504400000000 ] - [ -0.0011720000000000, 0.0010604600000000, 0.0012052400000000 ] - [ -0.0010007600000000, 0.0010086900000000, 0.0011434200000000 ] - [ -0.0009690600000000, -0.0007790000000000, -0.0010812000000000 ] - [ -0.0011686300000000, -0.0010573000000000, -0.0011914600000000 ] - [ 0.0016593700000000, 0.0013366200000000, -0.0013041000000000 ] - [ 0.0013096100000000, 0.0011824000000000, -0.0011566600000000 ] - [ -0.0022522400000000, 0.0009029100000000, 0.0022515700000000 ] - [ -0.0010293100000000, 0.0011100500000000, 0.0011754500000000 ] - [ -0.0000642500000000, -0.0002524200000000, 0.0002564400000000 ] - [ 0.0002421600000000, 0.0000902700000000, 0.0000295400000000 ] - [ 0.0009203900000000, -0.0012171900000000, -0.0010242700000000 ] - [ -0.0005061800000000, 0.0009438500000000, 0.0008723600000000 ] - [ -0.0012923100000000, 0.0006022200000000, 0.0006820300000000 ] - [ -0.0011931900000000, 0.0005424400000000, 0.0008262000000000 ] - [ -0.0018142300000000, 0.0006958500000000, 0.0000220300000000 ] - [ 0.0010257800000000, -0.0007774100000000, 0.0010614500000000 ] - [ -0.0008267600000000, -0.0014889300000000, -0.0008930000000000 ] - [ -0.0007828500000000, -0.0012024400000000, -0.0008570300000000 ] - [ 0.0054207500000000, 0.0010770900000000, 0.0020445000000000 ] - [ 0.0010165500000000, 0.0008758500000000, -0.0008688200000000 ] - [ 0.0001952700000000, -0.0012788000000000, 0.0005774900000000 ] - [ 0.0003514800000000, -0.0010730200000000, 0.0009736900000000 ] - [ -0.0009948900000000, -0.0008197200000000, -0.0009528300000000 ] - [ -0.0010245600000000, -0.0006244600000000, -0.0007342700000000 ] - [ -0.0016192400000000, -0.0013101200000000, 0.0048767500000000 ] - [ 0.0009932400000000, 0.0004751400000000, -0.0008313000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004810100000000, 0.0000667000000000, -0.0005141100000000 ] - [ 0.0000088500000000, 0.0000102500000000, -0.0001898100000000 ] - [ 0.0000809100000000, 0.0001975500000000, 0.0001030100000000 ] - [ 0.0003292500000000, 0.0002071600000000, 0.0006299600000000 ] - [ 0.0006294200000000, 0.0004456800000000, 0.0000058100000000 ] - [ 0.0000338600000000, 0.0000216900000000, 0.0002368000000000 ] - [ 0.0002777100000000, -0.0000411400000000, 0.0000147000000000 ] - [ 0.0000239000000000, -0.0000164500000000, -0.0002426100000000 ] - [ -0.0005592300000000, 0.0000940100000000, 0.0001342100000000 ] - [ -0.0000284400000000, -0.0000299500000000, 0.0000294900000000 ] - [ -0.0001393800000000, 0.0000084900000000, -0.0001488900000000 ] - [ -0.0002510700000000, 0.0000029000000000, 0.0001595800000000 ] - [ -0.0007636700000000, 0.0001829300000000, -0.0000632100000000 ] - [ -0.0000198900000000, -0.0000105500000000, 0.0000058500000000 ] - [ -0.0004336900000000, -0.0000059700000000, 0.0002525500000000 ] - [ -0.0000767600000000, -0.0000329300000000, -0.0000903600000000 ] - [ -0.0000644100000000, -0.0014246000000000, -0.0002333300000000 ] - [ -0.0001154100000000, -0.0004501800000000, -0.0002830900000000 ] - [ -0.0003658500000000, 0.0001123300000000, 0.0003152000000000 ] - [ -0.0004415600000000, 0.0001095200000000, 0.0003572700000000 ] - [ 0.0004037900000000, 0.0004484400000000, -0.0002352600000000 ] - [ 0.0005353500000000, -0.0000116800000000, 0.0006279200000000 ] - [ 0.0003201300000000, 0.0007534900000000, -0.0002966800000000 ] - [ 0.0001132200000000, 0.0004576700000000, -0.0003068600000000 ] - [ 0.0001256400000000, 0.0000676900000000, 0.0004453300000000 ] - [ 0.0001139800000000, -0.0004158100000000, 0.0003487400000000 ] - [ 0.0001507900000000, -0.0001056500000000, 0.0004163600000000 ] - [ -0.0000983800000000, 0.0004077200000000, 0.0003171000000000 ] - [ -0.0002496100000000, -0.0000159800000000, 0.0003894600000000 ] - [ -0.0004963500000000, -0.0001401900000000, -0.0008784000000000 ] - [ 0.0004583700000000, 0.0001272000000000, -0.0002973800000000 ] - [ 0.0004353100000000, 0.0001078300000000, -0.0003599600000000 ] - [ -0.0005587700000000, -0.0108839300000000, 0.0012826200000000 ] - [ -0.0000629600000000, 0.0002209100000000, -0.0000809400000000 ] - [ 0.0003141700000000, -0.0000063700000000, 0.0001157200000000 ] - [ 0.0002978100000000, 0.0000183800000000, 0.0000974100000000 ] - [ -0.0003140100000000, 0.0007646800000000, 0.0002057000000000 ] - [ -0.0002967100000000, 0.0000290500000000, 0.0000577200000000 ] - [ 0.0000140100000000, -0.0002047000000000, -0.0001166500000000 ] - [ 0.0000388400000000, -0.0002715400000000, -0.0000826100000000 ] - [ -0.0000183000000000, 0.0009808500000000, 0.0000452900000000 ] - [ 0.0000146000000000, 0.0003402700000000, 0.0001175300000000 ] - [ -0.0000283000000000, -0.0003614200000000, 0.0000689000000000 ] - [ 0.0000541300000000, -0.0002914800000000, 0.0000959800000000 ] - [ 0.0000653000000000, -0.0002600200000000, -0.0003876300000000 ] - [ 0.0000633000000000, -0.0007876400000000, 0.0001736200000000 ] - [ -0.0002788400000000, 0.0000449900000000, -0.0000784200000000 ] - [ -0.0002775600000000, 0.0000937300000000, -0.0000680000000000 ] - [ 0.0021177200000000, -0.0000393800000000, 0.0023566700000000 ] - [ 0.0011760300000000, -0.0010524900000000, 0.0012372400000000 ] - [ -0.0000059400000000, 0.0001471100000000, 0.0000782000000000 ] - [ -0.0000354100000000, -0.0000569200000000, 0.0002758600000000 ] - [ 0.0006338300000000, 0.0004434600000000, 0.0001734500000000 ] - [ 0.0002989800000000, 0.0003393100000000, 0.0004181800000000 ] - [ -0.0001540200000000, 0.0000510800000000, -0.0000064800000000 ] - [ -0.0001863400000000, 0.0000114200000000, -0.0000605000000000 ] - [ 0.0010845400000000, -0.0007497100000000, 0.0009508200000000 ] - [ 0.0001633600000000, 0.0000102500000000, -0.0001485600000000 ] - [ 0.0001873500000000, -0.0000745500000000, 0.0001433200000000 ] - [ 0.0001735300000000, -0.0000171100000000, 0.0000650200000000 ] - [ 0.0001787300000000, -0.0006105100000000, 0.0001156400000000 ] - [ 0.0001010300000000, -0.0003179800000000, -0.0000372400000000 ] - [ -0.0001024100000000, 0.0006393600000000, 0.0003807700000000 ] - [ 0.0000104300000000, 0.0001930100000000, -0.0000636000000000 ] - [ -0.0007815900000000, 0.0016196100000000, 0.0007885800000000 ] - [ -0.0008002100000000, 0.0014332000000000, 0.0007101400000000 ] - [ 0.0012190500000000, 0.0008179000000000, -0.0009872200000000 ] - [ 0.0012558900000000, 0.0008197900000000, -0.0010488500000000 ] - [ -0.0012781800000000, -0.0008409900000000, -0.0008736400000000 ] - [ -0.0004057700000000, -0.0010443100000000, -0.0027377900000000 ] - [ 0.0008845600000000, -0.0015684500000000, 0.0007393600000000 ] - [ 0.0008148000000000, -0.0013097100000000, 0.0009403300000000 ] - [ 0.0009017700000000, 0.0008958200000000, -0.0013106400000000 ] - [ 0.0008241900000000, 0.0012331200000000, -0.0010352100000000 ] - [ -0.0024364400000000, 0.0003358600000000, -0.0027927100000000 ] - [ -0.0008410100000000, -0.0011987900000000, -0.0010815300000000 ] - [ 0.0004502400000000, -0.0006750900000000, 0.0023057400000000 ] - [ 0.0012876300000000, -0.0008140900000000, 0.0009987300000000 ] - [ -0.0013845300000000, 0.0008671200000000, 0.0008540000000000 ] - [ -0.0012941000000000, 0.0008290200000000, 0.0009634400000000 ] - [ 0.0006917700000000, 0.0013644600000000, -0.0013285600000000 ] - [ -0.0002098500000000, 0.0000549300000000, -0.0000659700000000 ] - [ -0.0003801300000000, 0.0003394200000000, 0.0000119700000000 ] - [ -0.0000018400000000, 0.0003231300000000, -0.0000617100000000 ] - [ -0.0002207900000000, -0.0004215200000000, 0.0000717400000000 ] - [ -0.0001724900000000, -0.0004951700000000, -0.0000605600000000 ] - [ 0.0001746200000000, -0.0000590500000000, -0.0000405600000000 ] - [ 0.0002254000000000, -0.0000000100000000, -0.0000821200000000 ] - [ 0.0011242000000000, -0.0014421600000000, 0.0012338400000000 ] - [ 0.0010296000000000, -0.0011565200000000, 0.0011716000000000 ] - [ -0.0003807900000000, -0.0000224400000000, 0.0000576300000000 ] - [ -0.0002543500000000, -0.0000270200000000, 0.0000491600000000 ] - [ 0.0000459500000000, 0.0005620900000000, 0.0001250500000000 ] - [ -0.0002251600000000, -0.0000589200000000, 0.0000083500000000 ] - [ 0.0000250500000000, 0.0001621100000000, -0.0001512800000000 ] - [ 0.0000178500000000, 0.0002080000000000, -0.0000840800000000 ] - [ -0.0024173600000000, 0.0015200800000000, -0.0006705900000000 ] - [ -0.0001215800000000, 0.0000608600000000, 0.0000442900000000 ] - [ -0.0010593300000000, -0.0012032000000000, -0.0011932800000000 ] - [ -0.0009559000000000, -0.0009020400000000, -0.0011257200000000 ] - [ 0.0006358400000000, 0.0006567100000000, -0.0012905000000000 ] - [ 0.0006668600000000, 0.0006266000000000, -0.0009953000000000 ] - [ -0.0014065100000000, 0.0010119500000000, 0.0012248000000000 ] - [ -0.0011299100000000, 0.0010033700000000, 0.0011827200000000 ] - [ -0.0024507200000000, -0.0020435500000000, -0.0013156500000000 ] - [ -0.0011260300000000, -0.0010352700000000, -0.0011975600000000 ] - [ 0.0007865300000000, 0.0009499800000000, -0.0011474700000000 ] - [ 0.0010523200000000, 0.0009792600000000, -0.0011970700000000 ] - [ -0.0017591200000000, 0.0055718100000000, -0.0002106500000000 ] - [ -0.0012863900000000, 0.0014595800000000, 0.0010293300000000 ] - [ -0.0002130100000000, -0.0016690200000000, 0.0005742800000000 ] - [ 0.0002182000000000, -0.0000626400000000, 0.0000673000000000 ] - [ 0.0009837900000000, 0.0039973800000000, -0.0019906500000000 ] - [ -0.0005672700000000, 0.0010806200000000, 0.0008272600000000 ] - [ -0.0010269100000000, 0.0011581200000000, 0.0005893700000000 ] - [ -0.0008776500000000, 0.0010393800000000, 0.0009617800000000 ] - [ 0.0018123500000000, -0.0010436000000000, 0.0008533200000000 ] - [ 0.0012117000000000, -0.0008866900000000, 0.0010239100000000 ] - [ -0.0005078300000000, -0.0011806400000000, -0.0007852500000000 ] - [ -0.0006303500000000, -0.0011009200000000, -0.0007771900000000 ] - [ 0.0005742700000000, 0.0049573200000000, 0.0014951500000000 ] - [ 0.0006463600000000, 0.0011718800000000, -0.0008019100000000 ] - [ 0.0007705900000000, -0.0009303600000000, 0.0008359800000000 ] - [ 0.0006869000000000, -0.0010878200000000, 0.0007981800000000 ] - [ -0.0010639200000000, -0.0003010600000000, -0.0004331400000000 ] - [ -0.0008678800000000, -0.0004513000000000, -0.0008138300000000 ] - [ 0.0033090900000000, -0.0035859100000000, 0.0001415800000000 ] - [ 0.0011216900000000, 0.0000375100000000, -0.0009651300000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004840100000000, -0.0000672000000000, 0.0000489400000000 ] - [ -0.0000101000000000, -0.0000104700000000, -0.0002751000000000 ] - [ -0.0000813300000000, -0.0001909000000000, 0.0003572100000000 ] - [ -0.0003280900000000, -0.0002021400000000, -0.0001704000000000 ] - [ -0.0006275900000000, -0.0004476400000000, 0.0004565700000000 ] - [ -0.0000297800000000, -0.0000201800000000, 0.0002274400000000 ] - [ -0.0002764600000000, 0.0000369800000000, -0.0004733300000000 ] - [ -0.0000230400000000, 0.0000124700000000, -0.0002210700000000 ] - [ 0.0005596900000000, -0.0000897300000000, -0.0001262600000000 ] - [ 0.0000306200000000, 0.0000351800000000, -0.0000226500000000 ] - [ 0.0001390600000000, -0.0000076600000000, 0.0001359600000000 ] - [ 0.0002462200000000, -0.0000037200000000, -0.0001713900000000 ] - [ 0.0007564800000000, -0.0001853300000000, 0.0000507300000000 ] - [ 0.0000169500000000, 0.0000058100000000, -0.0000111900000000 ] - [ 0.0004319900000000, 0.0000065600000000, -0.0002382700000000 ] - [ 0.0000767700000000, 0.0000340000000000, 0.0001001500000000 ] - [ -0.0001644000000000, 0.0005360700000000, -0.0004157300000000 ] - [ -0.0001007900000000, -0.0004349700000000, -0.0003723600000000 ] - [ -0.0005218700000000, 0.0001101100000000, 0.0003350300000000 ] - [ -0.0004426400000000, 0.0001133300000000, 0.0002931600000000 ] - [ 0.0004796600000000, -0.0006660600000000, 0.0008858500000000 ] - [ 0.0003456900000000, -0.0002011900000000, 0.0000254600000000 ] - [ -0.0001033300000000, 0.0001342200000000, -0.0003573700000000 ] - [ 0.0001068100000000, 0.0004313500000000, -0.0003484500000000 ] - [ 0.0000946500000000, -0.0009510900000000, 0.0002055600000000 ] - [ 0.0001019600000000, -0.0004704600000000, 0.0003057700000000 ] - [ -0.0003628100000000, 0.0009938700000000, 0.0002367800000000 ] - [ -0.0001183200000000, 0.0004818600000000, 0.0003377600000000 ] - [ -0.0006296400000000, -0.0002037000000000, -0.0010356400000000 ] - [ -0.0003891900000000, -0.0000809600000000, 0.0002280500000000 ] - [ 0.0004223100000000, 0.0000888900000000, -0.0003533300000000 ] - [ 0.0004523700000000, 0.0001105700000000, -0.0002926700000000 ] - [ 0.0004396100000000, 0.0114395600000000, -0.0013656400000000 ] - [ -0.0000027400000000, 0.0003473400000000, -0.0000954200000000 ] - [ 0.0002513000000000, 0.0000720000000000, 0.0000609900000000 ] - [ 0.0002697800000000, 0.0000493200000000, 0.0000736300000000 ] - [ -0.0002501900000000, -0.0008284400000000, -0.0000322300000000 ] - [ -0.0002689600000000, -0.0000971100000000, 0.0001156200000000 ] - [ 0.0000507900000000, -0.0003583900000000, -0.0000586000000000 ] - [ 0.0000259400000000, -0.0002953400000000, -0.0000952600000000 ] - [ 0.0000810700000000, -0.0004126800000000, 0.0001309000000000 ] - [ 0.0000524600000000, 0.0002229900000000, 0.0000591000000000 ] - [ -0.0000359400000000, -0.0002043000000000, 0.0001051500000000 ] - [ -0.0001212100000000, -0.0002720800000000, 0.0000801700000000 ] - [ 0.0005024300000000, 0.0001959800000000, 0.0002096500000000 ] - [ 0.0004988400000000, 0.0007216600000000, -0.0003472000000000 ] - [ -0.0002883400000000, 0.0000213600000000, -0.0000948800000000 ] - [ -0.0002862900000000, -0.0000256100000000, -0.0001065700000000 ] - [ 0.0000457400000000, -0.0020269800000000, -0.0000479400000000 ] - [ 0.0010334000000000, -0.0009746700000000, 0.0011289300000000 ] - [ -0.0000204200000000, 0.0002016500000000, 0.0000503600000000 ] - [ -0.0000159300000000, 0.0003665900000000, -0.0001096500000000 ] - [ -0.0005921000000000, -0.0007679800000000, -0.0000212500000000 ] - [ -0.0002268200000000, -0.0006196400000000, -0.0002244300000000 ] - [ -0.0001867000000000, -0.0000807800000000, -0.0001291400000000 ] - [ -0.0001378200000000, -0.0000531200000000, -0.0000899700000000 ] - [ -0.0007316500000000, 0.0007722200000000, -0.0010725100000000 ] - [ 0.0001791500000000, 0.0000201300000000, 0.0000158300000000 ] - [ 0.0001743400000000, 0.0000572300000000, -0.0000282700000000 ] - [ 0.0001673500000000, -0.0000135900000000, 0.0000698100000000 ] - [ -0.0002273600000000, 0.0002930600000000, -0.0002756800000000 ] - [ -0.0001491700000000, 0.0000033500000000, -0.0001235100000000 ] - [ 0.0001595300000000, -0.0003384600000000, -0.0005590400000000 ] - [ 0.0000446200000000, 0.0001146800000000, -0.0001083500000000 ] - [ -0.0008747300000000, 0.0009077400000000, 0.0012239900000000 ] - [ -0.0008571100000000, 0.0010898600000000, 0.0013122200000000 ] - [ 0.0013401900000000, 0.0008293900000000, -0.0009650300000000 ] - [ 0.0013213900000000, 0.0008240600000000, -0.0008746700000000 ] - [ -0.0012853400000000, -0.0008047200000000, -0.0010740800000000 ] - [ -0.0021378500000000, -0.0006054700000000, 0.0007540000000000 ] - [ 0.0007696600000000, -0.0009642500000000, 0.0012568200000000 ] - [ 0.0008386900000000, -0.0012275400000000, 0.0010500700000000 ] - [ 0.0007467300000000, 0.0016639800000000, -0.0006420100000000 ] - [ 0.0008298300000000, 0.0012991800000000, -0.0009664900000000 ] - [ 0.0007743400000000, -0.0028891800000000, 0.0008201800000000 ] - [ -0.0008188700000000, -0.0013076300000000, -0.0009653200000000 ] - [ 0.0021076100000000, -0.0008844000000000, -0.0003400600000000 ] - [ 0.0012757400000000, -0.0008309500000000, 0.0009471900000000 ] - [ -0.0011740800000000, 0.0007832800000000, 0.0010995300000000 ] - [ -0.0012518900000000, 0.0008223000000000, 0.0010142600000000 ] - [ -0.0011493200000000, -0.0012703000000000, 0.0011862800000000 ] - [ -0.0002661100000000, -0.0000209600000000, -0.0000474400000000 ] - [ 0.0003861200000000, 0.0001302600000000, 0.0001150800000000 ] - [ -0.0000482500000000, 0.0001273500000000, 0.0002102800000000 ] - [ 0.0001799200000000, -0.0000582100000000, 0.0000390000000000 ] - [ 0.0001848900000000, 0.0000347800000000, 0.0001948100000000 ] - [ 0.0003024500000000, 0.0000304300000000, -0.0000741000000000 ] - [ 0.0002428200000000, -0.0000033300000000, -0.0000434000000000 ] - [ 0.0009059500000000, -0.0007718400000000, 0.0011334400000000 ] - [ 0.0009653000000000, -0.0010114100000000, 0.0011882300000000 ] - [ -0.0001030900000000, -0.0000360400000000, 0.0000444600000000 ] - [ -0.0002198900000000, -0.0000015400000000, 0.0000663800000000 ] - [ -0.0000557800000000, -0.0010258000000000, -0.0002567100000000 ] - [ 0.0002055300000000, -0.0003986100000000, -0.0001464800000000 ] - [ -0.0000206500000000, 0.0003043800000000, 0.0000220800000000 ] - [ -0.0000154600000000, 0.0002598300000000, -0.0000456700000000 ] - [ 0.0021771500000000, -0.0015780100000000, 0.0008050400000000 ] - [ -0.0002226000000000, -0.0000303200000000, 0.0000869900000000 ] - [ -0.0009286000000000, -0.0009546800000000, -0.0011643500000000 ] - [ -0.0010341100000000, -0.0012594700000000, -0.0012349800000000 ] - [ 0.0013649000000000, 0.0015204400000000, -0.0010729300000000 ] - [ 0.0013334900000000, 0.0015498100000000, -0.0013656500000000 ] - [ -0.0008213200000000, 0.0010312700000000, 0.0011467900000000 ] - [ -0.0010734800000000, 0.0010194600000000, 0.0011832000000000 ] - [ 0.0002272400000000, 0.0000087700000000, -0.0010515900000000 ] - [ -0.0010812600000000, -0.0009916800000000, -0.0011699500000000 ] - [ 0.0014200700000000, 0.0010778900000000, -0.0012202200000000 ] - [ 0.0011313100000000, 0.0010302900000000, -0.0011660400000000 ] - [ -0.0002946600000000, -0.0034545200000000, 0.0026502800000000 ] - [ -0.0006832600000000, 0.0006764900000000, 0.0013245700000000 ] - [ 0.0006801200000000, 0.0016707700000000, -0.0004464900000000 ] - [ 0.0002592100000000, 0.0000965200000000, 0.0000444300000000 ] - [ -0.0022364700000000, -0.0017637100000000, 0.0035408000000000 ] - [ -0.0007211500000000, 0.0011208100000000, 0.0007753800000000 ] - [ -0.0011735000000000, 0.0001305600000000, 0.0010097500000000 ] - [ -0.0013212400000000, 0.0002405300000000, 0.0006312500000000 ] - [ 0.0003781300000000, -0.0002272800000000, 0.0007320100000000 ] - [ 0.0009835700000000, -0.0004001700000000, 0.0005682400000000 ] - [ -0.0007882400000000, -0.0010152700000000, -0.0008130300000000 ] - [ -0.0006612800000000, -0.0010973700000000, -0.0008226000000000 ] - [ 0.0007155000000000, -0.0027989700000000, -0.0031214800000000 ] - [ 0.0006485500000000, 0.0010289300000000, -0.0007963500000000 ] - [ 0.0005164500000000, -0.0012701800000000, 0.0007633300000000 ] - [ 0.0005990100000000, -0.0011144700000000, 0.0008003500000000 ] - [ -0.0011352200000000, -0.0009769500000000, -0.0011566200000000 ] - [ -0.0013291300000000, -0.0008317100000000, -0.0007812600000000 ] - [ -0.0011047400000000, 0.0048908100000000, -0.0017526900000000 ] - [ 0.0010742900000000, 0.0012489500000000, -0.0006228500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003876000000000, -0.0000801400000000, -0.0001045700000000 ] - [ -0.0000524300000000, 0.0001447800000000, -0.0001232500000000 ] - [ -0.0000605900000000, -0.0003406600000000, 0.0005102000000000 ] - [ 0.0002416100000000, 0.0001388900000000, 0.0004701100000000 ] - [ 0.0001820900000000, -0.0001574300000000, -0.0004466800000000 ] - [ 0.0000122900000000, 0.0000264700000000, 0.0003893300000000 ] - [ -0.0000783500000000, 0.0003506700000000, -0.0005756800000000 ] - [ -0.0000214000000000, 0.0000002100000000, -0.0001061400000000 ] - [ -0.0002829600000000, 0.0000025800000000, -0.0000035600000000 ] - [ 0.0000075700000000, -0.0001372700000000, 0.0001006700000000 ] - [ -0.0000733400000000, -0.0002275400000000, -0.0001033400000000 ] - [ -0.0001284500000000, 0.0000040500000000, 0.0000935400000000 ] - [ 0.0003695600000000, -0.0000320400000000, -0.0002229800000000 ] - [ -0.0000025200000000, 0.0000429600000000, 0.0001563700000000 ] - [ 0.0000357400000000, 0.0003634800000000, -0.0001163000000000 ] - [ 0.0000759900000000, -0.0000697300000000, 0.0001058900000000 ] - [ -0.0011141400000000, -0.0004995200000000, -0.0010374100000000 ] - [ -0.0001231100000000, -0.0003968200000000, -0.0000784900000000 ] - [ -0.0004849900000000, -0.0001447500000000, 0.0001584700000000 ] - [ -0.0004173600000000, 0.0001552700000000, 0.0004163400000000 ] - [ 0.0007415700000000, -0.0005136200000000, -0.0000614200000000 ] - [ 0.0004583700000000, -0.0000539100000000, 0.0005746300000000 ] - [ -0.0000586700000000, 0.0003625900000000, -0.0003871300000000 ] - [ 0.0000850000000000, 0.0004581100000000, -0.0002627200000000 ] - [ 0.0003305200000000, -0.0003926500000000, 0.0003662600000000 ] - [ 0.0000923200000000, -0.0004740400000000, 0.0003481100000000 ] - [ 0.0008980300000000, 0.0003103300000000, 0.0003431200000000 ] - [ -0.0001531900000000, 0.0004167000000000, 0.0007336200000000 ] - [ -0.0003265300000000, 0.0006040400000000, -0.0001033500000000 ] - [ -0.0004303000000000, -0.0001905700000000, 0.0000625700000000 ] - [ 0.0005273400000000, 0.0002715500000000, -0.0003311000000000 ] - [ 0.0004163900000000, 0.0001257100000000, -0.0003204900000000 ] - [ 0.0039157800000000, 0.0016321200000000, -0.0127076500000000 ] - [ -0.0000849200000000, 0.0002920500000000, 0.0000870800000000 ] - [ 0.0001663200000000, 0.0001328800000000, -0.0001619100000000 ] - [ 0.0003164900000000, -0.0000073500000000, 0.0001976000000000 ] - [ -0.0002578300000000, -0.0000851500000000, -0.0001645700000000 ] - [ -0.0002741200000000, -0.0000245200000000, 0.0002003600000000 ] - [ 0.0000402400000000, -0.0002560500000000, -0.0001259700000000 ] - [ 0.0000539300000000, -0.0002916400000000, -0.0000036800000000 ] - [ -0.0000405200000000, 0.0003291000000000, 0.0002746000000000 ] - [ 0.0000636700000000, 0.0002537000000000, 0.0000583500000000 ] - [ -0.0000493100000000, -0.0003044800000000, -0.0000041100000000 ] - [ -0.0000040000000000, -0.0002764900000000, 0.0003420900000000 ] - [ 0.0005463100000000, -0.0003549700000000, 0.0011936800000000 ] - [ -0.0000129200000000, 0.0001271800000000, 0.0011781300000000 ] - [ -0.0003041700000000, 0.0000011400000000, -0.0001098400000000 ] - [ -0.0002927300000000, 0.0000337700000000, -0.0001087100000000 ] - [ 0.0032166700000000, -0.0016563700000000, 0.0032001800000000 ] - [ 0.0009326400000000, -0.0008534400000000, 0.0009979700000000 ] - [ -0.0000604200000000, 0.0000890900000000, 0.0001372300000000 ] - [ -0.0000739700000000, 0.0001646200000000, 0.0000795100000000 ] - [ 0.0005521900000000, -0.0004203500000000, -0.0007048100000000 ] - [ -0.0003835600000000, -0.0004444900000000, -0.0006953500000000 ] - [ -0.0002860600000000, 0.0000217600000000, 0.0000727700000000 ] - [ 0.0000332200000000, -0.0002120800000000, -0.0003667700000000 ] - [ -0.0000859300000000, 0.0002735300000000, -0.0002974600000000 ] - [ 0.0000933200000000, -0.0000161400000000, -0.0001210900000000 ] - [ 0.0001433100000000, 0.0000018500000000, 0.0001586200000000 ] - [ 0.0003042800000000, 0.0000842900000000, -0.0001118100000000 ] - [ 0.0001650300000000, -0.0003486200000000, 0.0002496600000000 ] - [ -0.0000407200000000, -0.0000931800000000, -0.0002221000000000 ] - [ -0.0002741800000000, 0.0007623700000000, 0.0006629900000000 ] - [ 0.0001272600000000, 0.0000042800000000, -0.0003096800000000 ] - [ -0.0006342900000000, 0.0013988700000000, 0.0006640800000000 ] - [ -0.0006922100000000, 0.0016044000000000, 0.0001759900000000 ] - [ 0.0011634600000000, 0.0009866800000000, -0.0013142800000000 ] - [ 0.0013738000000000, 0.0008027200000000, -0.0007854200000000 ] - [ -0.0011978900000000, -0.0007226900000000, -0.0012165100000000 ] - [ -0.0008575200000000, -0.0009322100000000, -0.0015549400000000 ] - [ 0.0008996700000000, -0.0013809700000000, 0.0008158200000000 ] - [ 0.0008485900000000, -0.0011544000000000, 0.0011949800000000 ] - [ 0.0006468700000000, 0.0014621800000000, -0.0005666400000000 ] - [ 0.0008487800000000, 0.0011530600000000, -0.0012529300000000 ] - [ -0.0010698900000000, -0.0020286200000000, 0.0013170300000000 ] - [ -0.0009157600000000, -0.0010207500000000, -0.0015928000000000 ] - [ 0.0001807500000000, -0.0009012700000000, 0.0038249900000000 ] - [ 0.0014461800000000, -0.0007803000000000, 0.0006201900000000 ] - [ -0.0010554400000000, 0.0007417100000000, 0.0013430400000000 ] - [ -0.0014546200000000, 0.0007880500000000, 0.0006471700000000 ] - [ -0.0023279000000000, 0.0017990300000000, 0.0032466400000000 ] - [ -0.0001693700000000, -0.0003446100000000, -0.0003297100000000 ] - [ 0.0009740200000000, 0.0004683300000000, -0.0002732100000000 ] - [ -0.0002705900000000, 0.0001951400000000, 0.0000826400000000 ] - [ 0.0000204400000000, -0.0001439900000000, 0.0001561100000000 ] - [ -0.0002325600000000, -0.0003320400000000, -0.0001342400000000 ] - [ 0.0003542800000000, -0.0001971600000000, 0.0000452300000000 ] - [ 0.0002563500000000, -0.0001065500000000, -0.0000714000000000 ] - [ 0.0009078000000000, -0.0007691700000000, 0.0012097100000000 ] - [ 0.0009224700000000, -0.0010333700000000, 0.0011262500000000 ] - [ -0.0002160500000000, 0.0002214500000000, 0.0003092800000000 ] - [ -0.0002560300000000, -0.0000651700000000, -0.0000974800000000 ] - [ -0.0007665600000000, 0.0006659100000000, 0.0006868900000000 ] - [ 0.0000344100000000, -0.0002392700000000, -0.0002165100000000 ] - [ 0.0001083700000000, 0.0001749100000000, -0.0000411900000000 ] - [ 0.0001574700000000, 0.0001729100000000, -0.0001648700000000 ] - [ 0.0005542800000000, 0.0003741300000000, 0.0013054100000000 ] - [ -0.0002737200000000, -0.0000368000000000, -0.0001598100000000 ] - [ -0.0014618700000000, -0.0015984100000000, -0.0013051100000000 ] - [ -0.0008794000000000, -0.0009886900000000, -0.0012231600000000 ] - [ 0.0009969300000000, 0.0009219800000000, -0.0010928300000000 ] - [ 0.0011290600000000, 0.0012779500000000, -0.0012999300000000 ] - [ -0.0014685700000000, 0.0011291000000000, 0.0012711400000000 ] - [ -0.0011505400000000, 0.0010916300000000, 0.0011330600000000 ] - [ -0.0005867200000000, -0.0004362700000000, -0.0008782400000000 ] - [ -0.0012040100000000, -0.0011076400000000, -0.0012375400000000 ] - [ 0.0012068600000000, 0.0009765500000000, -0.0010686100000000 ] - [ 0.0010992300000000, 0.0009910800000000, -0.0012804400000000 ] - [ -0.0008468200000000, -0.0013431800000000, 0.0030107100000000 ] - [ -0.0009664500000000, 0.0010320800000000, 0.0010168200000000 ] - [ -0.0000552200000000, -0.0008241500000000, 0.0005435300000000 ] - [ 0.0003081600000000, 0.0002073000000000, -0.0000791100000000 ] - [ 0.0011942700000000, -0.0026222500000000, -0.0024920500000000 ] - [ -0.0007556300000000, 0.0013471400000000, 0.0011436700000000 ] - [ -0.0012093600000000, 0.0008180000000000, 0.0004923400000000 ] - [ -0.0012058100000000, 0.0005656500000000, 0.0010194900000000 ] - [ 0.0030705400000000, -0.0018529800000000, 0.0017924500000000 ] - [ 0.0009714900000000, -0.0007190200000000, 0.0011863300000000 ] - [ -0.0005932700000000, -0.0014007000000000, -0.0010440600000000 ] - [ -0.0005672900000000, -0.0011301900000000, -0.0004291600000000 ] - [ -0.0022553000000000, 0.0034718500000000, -0.0015005500000000 ] - [ 0.0007635000000000, 0.0009991800000000, -0.0005415500000000 ] - [ 0.0005986800000000, -0.0011396200000000, 0.0004514300000000 ] - [ 0.0005793800000000, -0.0009163200000000, 0.0011703700000000 ] - [ -0.0009510700000000, -0.0008768700000000, -0.0011429400000000 ] - [ -0.0009007100000000, -0.0005537400000000, -0.0005768500000000 ] - [ -0.0041211600000000, 0.0022358000000000, 0.0007818100000000 ] - [ 0.0015297600000000, 0.0009984600000000, -0.0001405200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003835000000000, 0.0000790100000000, -0.0003593700000000 ] - [ 0.0000509600000000, -0.0001449700000000, -0.0003404900000000 ] - [ 0.0000600100000000, 0.0003463900000000, -0.0000482900000000 ] - [ -0.0002389800000000, -0.0001334000000000, -0.0000077100000000 ] - [ -0.0001757900000000, 0.0001590100000000, 0.0009103700000000 ] - [ -0.0000089900000000, -0.0000261700000000, 0.0000760200000000 ] - [ 0.0000782900000000, -0.0003527100000000, 0.0001162500000000 ] - [ 0.0000218200000000, -0.0000039700000000, -0.0003549300000000 ] - [ 0.0002806700000000, 0.0000026800000000, 0.0000117000000000 ] - [ -0.0000053600000000, 0.0001418900000000, -0.0000917200000000 ] - [ 0.0000722500000000, 0.0002268500000000, 0.0000916800000000 ] - [ 0.0001212700000000, -0.0000057700000000, -0.0001034100000000 ] - [ -0.0003713800000000, 0.0000276900000000, 0.0002152900000000 ] - [ 0.0000002900000000, -0.0000458000000000, -0.0001601800000000 ] - [ -0.0000347300000000, -0.0003624200000000, 0.0001284500000000 ] - [ -0.0000744400000000, 0.0000714200000000, -0.0000934700000000 ] - [ 0.0008867400000000, -0.0003922700000000, 0.0003904600000000 ] - [ -0.0000952200000000, -0.0004930600000000, -0.0005744900000000 ] - [ -0.0004016100000000, 0.0003636400000000, 0.0004927200000000 ] - [ -0.0004690500000000, 0.0000657900000000, 0.0002337900000000 ] - [ 0.0001438400000000, 0.0002992100000000, 0.0007085500000000 ] - [ 0.0004252800000000, -0.0001603000000000, 0.0000825500000000 ] - [ 0.0002730300000000, 0.0005234500000000, -0.0002650900000000 ] - [ 0.0001341100000000, 0.0004341700000000, -0.0003891000000000 ] - [ -0.0001096900000000, -0.0004932400000000, 0.0002870700000000 ] - [ 0.0001233300000000, -0.0004148000000000, 0.0003075000000000 ] - [ -0.0011176900000000, 0.0005765600000000, 0.0003090900000000 ] - [ -0.0000618700000000, 0.0004697600000000, -0.0000777600000000 ] - [ -0.0005563700000000, -0.0008186800000000, -0.0005412400000000 ] - [ -0.0004566900000000, -0.0000315100000000, -0.0007105000000000 ] - [ 0.0003549700000000, -0.0000572700000000, -0.0003183700000000 ] - [ 0.0004726400000000, 0.0000913400000000, -0.0003288300000000 ] - [ -0.0039841900000000, -0.0010244900000000, 0.0124381700000000 ] - [ 0.0000199000000000, 0.0002748100000000, -0.0002615000000000 ] - [ 0.0003999100000000, -0.0000666700000000, 0.0003403900000000 ] - [ 0.0002523100000000, 0.0000747800000000, -0.0000260800000000 ] - [ -0.0003091800000000, 0.0000181500000000, 0.0003377000000000 ] - [ -0.0002926600000000, -0.0000446000000000, -0.0000251500000000 ] - [ 0.0000266300000000, -0.0003095700000000, -0.0000478800000000 ] - [ 0.0000117700000000, -0.0002760600000000, -0.0001729700000000 ] - [ 0.0001030600000000, 0.0002390900000000, -0.0000961800000000 ] - [ 0.0000032200000000, 0.0003103500000000, 0.0001183000000000 ] - [ -0.0000163500000000, -0.0002636100000000, 0.0001795800000000 ] - [ -0.0000627400000000, -0.0002888300000000, -0.0001639200000000 ] - [ 0.0000228800000000, 0.0002838200000000, -0.0013535600000000 ] - [ 0.0005809300000000, -0.0002006800000000, -0.0013697500000000 ] - [ -0.0002628200000000, 0.0000659900000000, -0.0000637300000000 ] - [ -0.0002728600000000, 0.0000342900000000, -0.0000638100000000 ] - [ -0.0010756500000000, -0.0004093300000000, -0.0008951700000000 ] - [ 0.0012806500000000, -0.0011767800000000, 0.0013697400000000 ] - [ 0.0000275400000000, 0.0002503100000000, 0.0000025400000000 ] - [ 0.0000201500000000, 0.0001418400000000, 0.0000914400000000 ] - [ -0.0004929100000000, 0.0001042600000000, 0.0008595400000000 ] - [ 0.0004547500000000, 0.0001572500000000, 0.0008913600000000 ] - [ -0.0000586200000000, -0.0000502600000000, -0.0002040700000000 ] - [ -0.0003739900000000, 0.0001805600000000, 0.0002330800000000 ] - [ 0.0004360800000000, -0.0002500800000000, 0.0001737300000000 ] - [ 0.0002501800000000, 0.0000447100000000, -0.0000088400000000 ] - [ 0.0002283400000000, -0.0000128100000000, -0.0000512300000000 ] - [ 0.0000400200000000, -0.0001130800000000, 0.0002452000000000 ] - [ -0.0002069400000000, 0.0000214600000000, -0.0003987300000000 ] - [ -0.0000040100000000, -0.0002270100000000, 0.0000667400000000 ] - [ 0.0003284400000000, -0.0004576300000000, -0.0008354900000000 ] - [ -0.0000700000000000, 0.0002998300000000, 0.0001351700000000 ] - [ -0.0010223800000000, 0.0011267900000000, 0.0013530600000000 ] - [ -0.0009638000000000, 0.0009220600000000, 0.0018397700000000 ] - [ 0.0013984500000000, 0.0006597200000000, -0.0006342600000000 ] - [ 0.0012119500000000, 0.0008384000000000, -0.0011231800000000 ] - [ -0.0013659300000000, -0.0009228800000000, -0.0007314200000000 ] - [ -0.0016772300000000, -0.0007201900000000, -0.0004460900000000 ] - [ 0.0007535600000000, -0.0011575300000000, 0.0011730400000000 ] - [ 0.0008033000000000, -0.0013899900000000, 0.0007869200000000 ] - [ 0.0010031000000000, 0.0010929100000000, -0.0013953300000000 ] - [ 0.0008058900000000, 0.0013753600000000, -0.0007556100000000 ] - [ -0.0005691700000000, -0.0005203800000000, -0.0033011600000000 ] - [ -0.0007426000000000, -0.0014927700000000, -0.0004413600000000 ] - [ 0.0023917400000000, -0.0007433400000000, -0.0018932000000000 ] - [ 0.0011176100000000, -0.0008658800000000, 0.0013281600000000 ] - [ -0.0015078800000000, 0.0009062300000000, 0.0006055400000000 ] - [ -0.0011065100000000, 0.0008589900000000, 0.0013063900000000 ] - [ 0.0019188000000000, -0.0016822800000000, -0.0034373900000000 ] - [ -0.0003071700000000, 0.0003788900000000, 0.0002172600000000 ] - [ -0.0009727700000000, 0.0000000500000000, 0.0004036900000000 ] - [ 0.0002351000000000, 0.0002592200000000, 0.0000607300000000 ] - [ -0.0000526100000000, -0.0003324400000000, -0.0000401700000000 ] - [ 0.0002458800000000, -0.0001282400000000, 0.0002694600000000 ] - [ 0.0001257900000000, 0.0001585600000000, -0.0001548600000000 ] - [ 0.0002208000000000, 0.0000758300000000, -0.0000420300000000 ] - [ 0.0011177700000000, -0.0014383500000000, 0.0011576300000000 ] - [ 0.0010725300000000, -0.0011345000000000, 0.0012340700000000 ] - [ -0.0002727400000000, -0.0002943800000000, -0.0002115400000000 ] - [ -0.0002199400000000, 0.0000313100000000, 0.0002122900000000 ] - [ 0.0007949000000000, -0.0011086300000000, -0.0007863000000000 ] - [ -0.0000555000000000, -0.0002184000000000, 0.0000785300000000 ] - [ -0.0001171900000000, 0.0002948000000000, -0.0000806500000000 ] - [ -0.0001619000000000, 0.0002958500000000, 0.0000385400000000 ] - [ -0.0008886200000000, -0.0003213300000000, -0.0011536700000000 ] - [ -0.0000704000000000, 0.0000668100000000, 0.0002926600000000 ] - [ -0.0005338700000000, -0.0005679800000000, -0.0010530800000000 ] - [ -0.0011110200000000, -0.0011741700000000, -0.0011365000000000 ] - [ 0.0010169300000000, 0.0012698600000000, -0.0012709400000000 ] - [ 0.0008792400000000, 0.0009080100000000, -0.0010621800000000 ] - [ -0.0007761000000000, 0.0009262500000000, 0.0011044100000000 ] - [ -0.0010611700000000, 0.0009372000000000, 0.0012355100000000 ] - [ -0.0016348300000000, -0.0016017600000000, -0.0014894100000000 ] - [ -0.0010090100000000, -0.0009246700000000, -0.0011296100000000 ] - [ 0.0010090900000000, 0.0010576800000000, -0.0012990000000000 ] - [ 0.0011101400000000, 0.0010374800000000, -0.0010863600000000 ] - [ -0.0012118800000000, 0.0034522100000000, -0.0005813100000000 ] - [ -0.0010165300000000, 0.0011205100000000, 0.0013403400000000 ] - [ 0.0005184700000000, 0.0008191400000000, -0.0004123200000000 ] - [ 0.0001699500000000, -0.0001716100000000, 0.0001911200000000 ] - [ -0.0024898300000000, 0.0048255300000000, 0.0040991100000000 ] - [ -0.0005328400000000, 0.0008538500000000, 0.0004542300000000 ] - [ -0.0009898500000000, 0.0004746700000000, 0.0011033000000000 ] - [ -0.0009901200000000, 0.0007202200000000, 0.0005752000000000 ] - [ -0.0008690100000000, 0.0005706900000000, -0.0001968300000000 ] - [ 0.0012205200000000, -0.0005717400000000, 0.0004096200000000 ] - [ -0.0007040200000000, -0.0007969700000000, -0.0005530500000000 ] - [ -0.0007267500000000, -0.0010688600000000, -0.0011703100000000 ] - [ 0.0035526300000000, -0.0012808900000000, -0.0000802000000000 ] - [ 0.0005352100000000, 0.0011997600000000, -0.0010544300000000 ] - [ 0.0006911200000000, -0.0010591900000000, 0.0011471100000000 ] - [ 0.0007155300000000, -0.0012825700000000, 0.0004289300000000 ] - [ -0.0012436800000000, -0.0004107400000000, -0.0004503500000000 ] - [ -0.0012933000000000, -0.0007313400000000, -0.0010134400000000 ] - [ 0.0062606700000000, -0.0009558000000000, -0.0023685000000000 ] - [ 0.0006625400000000, 0.0002824100000000, -0.0014517400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000897900000000, 0.0000555100000000, -0.0003441700000000 ] - [ -0.0000193500000000, 0.0000225400000000, -0.0003781700000000 ] - [ -0.0000173400000000, -0.0002805600000000, 0.0003529000000000 ] - [ 0.0010001100000000, -0.0003650900000000, 0.0000988900000000 ] - [ 0.0024105700000000, -0.0003457000000000, -0.0006443000000000 ] - [ -0.0000770600000000, -0.0002230300000000, -0.0000144500000000 ] - [ -0.0000956200000000, 0.0000082400000000, -0.0001164000000000 ] - [ 0.0000041300000000, 0.0000658200000000, -0.0000941200000000 ] - [ -0.0021094800000000, 0.0001251600000000, 0.0001869100000000 ] - [ -0.0000392900000000, -0.0000459600000000, -0.0000113600000000 ] - [ -0.0003583400000000, 0.0000568100000000, -0.0003652400000000 ] - [ -0.0012029800000000, -0.0001053700000000, 0.0004544000000000 ] - [ 0.0000693400000000, 0.0004413100000000, 0.0000407000000000 ] - [ -0.0000089200000000, 0.0002660200000000, -0.0001006900000000 ] - [ 0.0000089400000000, 0.0004523300000000, -0.0000079500000000 ] - [ -0.0000632900000000, 0.0004104800000000, -0.0000311100000000 ] - [ -0.0009223000000000, -0.0014570700000000, -0.0001192500000000 ] - [ -0.0000912400000000, -0.0004900800000000, -0.0003029500000000 ] - [ -0.0006388000000000, 0.0000105100000000, 0.0006675000000000 ] - [ -0.0006897700000000, -0.0000750600000000, 0.0000165200000000 ] - [ 0.0009849800000000, -0.0001833500000000, -0.0010424800000000 ] - [ 0.0013441100000000, -0.0000034600000000, 0.0014252200000000 ] - [ -0.0002591500000000, 0.0004495100000000, -0.0003642000000000 ] - [ 0.0000304500000000, 0.0005003700000000, -0.0002116200000000 ] - [ 0.0011094500000000, -0.0002419100000000, 0.0010438800000000 ] - [ 0.0001230400000000, -0.0004353000000000, 0.0002248400000000 ] - [ 0.0038088900000000, -0.0025509200000000, 0.0007536800000000 ] - [ -0.0001948400000000, 0.0003365600000000, 0.0002878700000000 ] - [ -0.0001595300000000, 0.0000038300000000, -0.0004400100000000 ] - [ -0.0000667500000000, 0.0001008500000000, -0.0002868900000000 ] - [ 0.0003471800000000, 0.0001729500000000, -0.0003486400000000 ] - [ 0.0002615400000000, 0.0001983400000000, -0.0004342800000000 ] - [ 0.0033880200000000, 0.0013459800000000, 0.0020912700000000 ] - [ 0.0003861000000000, 0.0003576500000000, -0.0002659800000000 ] - [ -0.0001470200000000, 0.0002327200000000, 0.0002588400000000 ] - [ -0.0001734000000000, 0.0001931400000000, -0.0000950600000000 ] - [ -0.0004021900000000, 0.0006407900000000, -0.0004203300000000 ] - [ -0.0001134400000000, 0.0000601000000000, 0.0001776600000000 ] - [ 0.0000872700000000, -0.0005769900000000, 0.0002463800000000 ] - [ -0.0000756100000000, -0.0003159200000000, -0.0000444100000000 ] - [ -0.0000892500000000, 0.0016308200000000, 0.0006073200000000 ] - [ 0.0000985000000000, 0.0003079000000000, -0.0000081200000000 ] - [ -0.0005724100000000, 0.0000328000000000, -0.0000100600000000 ] - [ -0.0002394700000000, -0.0002424900000000, 0.0000916800000000 ] - [ 0.0006808600000000, -0.0000728900000000, -0.0001298200000000 ] - [ 0.0048385400000000, 0.0001901700000000, -0.0025461500000000 ] - [ -0.0003519900000000, -0.0000268500000000, -0.0001240300000000 ] - [ -0.0006287300000000, -0.0002840500000000, -0.0004219700000000 ] - [ -0.1142041200000000, 0.0652186700000000, -0.0150837800000000 ] - [ 0.0004719900000000, -0.0004873600000000, 0.0011689700000000 ] - [ -0.0001578700000000, 0.0000089300000000, 0.0003246400000000 ] - [ -0.0001108800000000, 0.0000618600000000, 0.0002660400000000 ] - [ -0.0004360900000000, -0.0007135900000000, -0.0004075900000000 ] - [ 0.0000699700000000, -0.0009849100000000, 0.0016197500000000 ] - [ 0.0004068200000000, -0.0005531200000000, -0.0003698000000000 ] - [ 0.0000492300000000, -0.0002144600000000, -0.0001627900000000 ] - [ 0.0000398300000000, -0.0002874700000000, -0.0001907700000000 ] - [ 0.0001178000000000, -0.0000732200000000, -0.0000506400000000 ] - [ 0.0014323000000000, 0.0005757200000000, -0.0009837500000000 ] - [ 0.0003945900000000, 0.0001197700000000, -0.0000914600000000 ] - [ 0.0006573300000000, -0.0010374400000000, 0.0007556100000000 ] - [ 0.0001390100000000, -0.0002463900000000, -0.0003507900000000 ] - [ 0.0004667600000000, 0.0003696300000000, 0.0000098000000000 ] - [ 0.0004136800000000, -0.0000974400000000, -0.0003211700000000 ] - [ -0.0003467100000000, 0.0019023900000000, 0.0001180100000000 ] - [ -0.0008357900000000, 0.0011626200000000, 0.0012827200000000 ] - [ 0.0014309200000000, 0.0008618900000000, -0.0008915700000000 ] - [ 0.0020345800000000, 0.0008070700000000, 0.0000662300000000 ] - [ -0.0015225700000000, -0.0007747100000000, -0.0005612000000000 ] - [ 0.0051316000000000, -0.0039546500000000, -0.0097730400000000 ] - [ 0.0015289300000000, -0.0021952500000000, 0.0000875500000000 ] - [ 0.0008968800000000, -0.0010141300000000, 0.0014714300000000 ] - [ 0.0002801900000000, 0.0010842200000000, -0.0001410200000000 ] - [ 0.0008133300000000, 0.0012555000000000, -0.0009895900000000 ] - [ -0.0008000000000000, -0.0011569400000000, -0.0032617600000000 ] - [ -0.0006412100000000, -0.0018890500000000, 0.0003293900000000 ] - [ 0.0009968700000000, -0.0009680500000000, 0.0012578100000000 ] - [ 0.0009736500000000, -0.0009595100000000, 0.0012981800000000 ] - [ -0.0012801700000000, 0.0007169600000000, 0.0008610600000000 ] - [ -0.0010723600000000, 0.0007141700000000, 0.0011619800000000 ] - [ -0.0005880200000000, 0.0000027300000000, -0.0001334600000000 ] - [ -0.0003678600000000, 0.0000335500000000, -0.0000298900000000 ] - [ 0.0005397800000000, 0.0004404700000000, -0.0002418600000000 ] - [ 0.0006363300000000, -0.0005230000000000, 0.0014418500000000 ] - [ -0.0003743400000000, -0.0003784000000000, 0.0002796000000000 ] - [ -0.0009152500000000, -0.0002423200000000, -0.0002086400000000 ] - [ 0.0004393500000000, -0.0001527000000000, 0.0000954700000000 ] - [ 0.0003735600000000, -0.0002814400000000, 0.0000609700000000 ] - [ 0.0005899300000000, -0.0003256800000000, 0.0009479200000000 ] - [ 0.0007117200000000, -0.0002911000000000, 0.0013021700000000 ] - [ 0.0019128800000000, 0.0016482700000000, 0.0002695800000000 ] - [ 0.0000072900000000, 0.0003919600000000, 0.0002640200000000 ] - [ 0.0005078300000000, 0.0001043900000000, 0.0005378000000000 ] - [ -0.0004157100000000, -0.0001032300000000, -0.0001924500000000 ] - [ 0.0005419200000000, 0.0001268200000000, -0.0003268700000000 ] - [ 0.0006658500000000, -0.0000015400000000, -0.0003945200000000 ] - [ 0.0081789900000000, 0.0015854000000000, 0.0063359600000000 ] - [ -0.0004599000000000, -0.0000026900000000, -0.0001693400000000 ] - [ -0.0006701400000000, -0.0008211800000000, -0.0010917900000000 ] - [ -0.0006132900000000, -0.0007446300000000, -0.0011840300000000 ] - [ 0.0008425200000000, 0.0008443900000000, -0.0011079100000000 ] - [ 0.0007904500000000, 0.0007483800000000, -0.0011633100000000 ] - [ 0.0006574700000000, 0.0015529400000000, 0.0006629000000000 ] - [ -0.0011226900000000, 0.0010743400000000, 0.0012146700000000 ] - [ -0.0013548500000000, -0.0015804300000000, -0.0012153200000000 ] - [ -0.0014345000000000, -0.0012852400000000, -0.0012368500000000 ] - [ 0.0014683300000000, 0.0011754400000000, -0.0012327100000000 ] - [ 0.0013112200000000, 0.0011354800000000, -0.0012084900000000 ] - [ -0.0015119800000000, 0.0010665300000000, 0.0006641300000000 ] - [ -0.0015601900000000, 0.0010479200000000, 0.0026689600000000 ] - [ -0.0086556500000000, -0.0063889500000000, 0.0032371600000000 ] - [ 0.0001751300000000, 0.0001093200000000, 0.0000791300000000 ] - [ -0.0001845000000000, 0.0013467900000000, 0.0005741900000000 ] - [ -0.0003151100000000, 0.0012000400000000, 0.0005135900000000 ] - [ -0.0016909300000000, 0.0013337000000000, -0.0000179300000000 ] - [ -0.0009780900000000, 0.0011158400000000, 0.0017537200000000 ] - [ 0.0006199200000000, -0.0005904900000000, 0.0005116700000000 ] - [ 0.0010956700000000, -0.0012208200000000, 0.0019039900000000 ] - [ -0.0021283700000000, -0.0020202400000000, -0.0012865200000000 ] - [ -0.0008522400000000, -0.0014800900000000, -0.0008668200000000 ] - [ 0.0921973500000000, -0.0546164300000000, 0.0136479700000000 ] - [ 0.0013543200000000, 0.0008268400000000, -0.0009072600000000 ] - [ 0.0002051700000000, -0.0009605800000000, 0.0012292200000000 ] - [ 0.0003461700000000, -0.0010169300000000, 0.0007050300000000 ] - [ -0.0003909100000000, -0.0012794500000000, -0.0013856300000000 ] - [ -0.0002484400000000, -0.0007743900000000, -0.0006520800000000 ] - [ 0.0013571600000000, -0.0002780100000000, 0.0000646100000000 ] - [ 0.0008834600000000, 0.0008496000000000, -0.0024633000000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000891900000000, -0.0000561100000000, -0.0001227200000000 ] - [ 0.0000179200000000, -0.0000229900000000, -0.0000870600000000 ] - [ 0.0000158400000000, 0.0002831800000000, 0.0001081900000000 ] - [ -0.0010436800000000, 0.0003143700000000, 0.0002873900000000 ] - [ -0.0024601700000000, 0.0002676400000000, 0.0012005200000000 ] - [ 0.0000803200000000, 0.0002223600000000, 0.0004796000000000 ] - [ 0.0000967300000000, -0.0000116800000000, -0.0003419100000000 ] - [ -0.0000036300000000, -0.0000700800000000, -0.0003675200000000 ] - [ 0.0021071100000000, -0.0001223700000000, -0.0001789600000000 ] - [ 0.0000412300000000, 0.0000507800000000, 0.0000182100000000 ] - [ 0.0003564400000000, -0.0000574500000000, 0.0003521100000000 ] - [ 0.0011952500000000, 0.0001037300000000, -0.0004613500000000 ] - [ -0.0000733000000000, -0.0004453100000000, -0.0000493800000000 ] - [ 0.0000062700000000, -0.0002707500000000, 0.0000967600000000 ] - [ -0.0000086400000000, -0.0004501900000000, 0.0000203500000000 ] - [ 0.0000644900000000, -0.0004090300000000, 0.0000410900000000 ] - [ 0.0007043100000000, 0.0005607600000000, -0.0005320800000000 ] - [ -0.0001266000000000, -0.0004022400000000, -0.0003526900000000 ] - [ -0.0002499100000000, 0.0002072600000000, -0.0000180800000000 ] - [ -0.0001967100000000, 0.0002942100000000, 0.0006379400000000 ] - [ -0.0000969200000000, -0.0000317400000000, 0.0016925100000000 ] - [ -0.0004572200000000, -0.0002086000000000, -0.0007673300000000 ] - [ 0.0004768500000000, 0.0004427100000000, -0.0002902900000000 ] - [ 0.0001876900000000, 0.0003911200000000, -0.0004430800000000 ] - [ -0.0008926000000000, -0.0006389300000000, -0.0003859600000000 ] - [ 0.0000926700000000, -0.0004545000000000, 0.0004309000000000 ] - [ -0.0042109800000000, 0.0036549200000000, -0.0001322700000000 ] - [ -0.0000196600000000, 0.0005517600000000, 0.0003697600000000 ] - [ -0.0007255600000000, -0.0002267600000000, -0.0002096200000000 ] - [ -0.0008201000000000, -0.0003219000000000, -0.0003669800000000 ] - [ 0.0005359900000000, 0.0000438700000000, -0.0003024300000000 ] - [ 0.0006236300000000, 0.0000168300000000, -0.0002191100000000 ] - [ -0.0034423800000000, -0.0007412000000000, -0.0022176500000000 ] - [ -0.0004498100000000, 0.0002111500000000, 0.0000889400000000 ] - [ 0.0007121900000000, -0.0001696400000000, -0.0000837300000000 ] - [ 0.0007427300000000, -0.0001272400000000, 0.0002667100000000 ] - [ -0.0001657200000000, -0.0007037300000000, 0.0005952900000000 ] - [ -0.0004537700000000, -0.0001280300000000, -0.0000036700000000 ] - [ -0.0000220800000000, 0.0000138300000000, -0.0004229900000000 ] - [ 0.0001392200000000, -0.0002534600000000, -0.0001320800000000 ] - [ 0.0001524400000000, -0.0010592400000000, -0.0004301200000000 ] - [ -0.0000325900000000, 0.0002566100000000, 0.0001842400000000 ] - [ 0.0005085900000000, -0.0006030900000000, 0.0001866800000000 ] - [ 0.0001722300000000, -0.0003245300000000, 0.0000851600000000 ] - [ -0.0001110500000000, 0.0000064100000000, -0.0000461300000000 ] - [ -0.0041966600000000, -0.0002012600000000, 0.0022573800000000 ] - [ -0.0002157200000000, 0.0000928300000000, -0.0000514000000000 ] - [ 0.0000620200000000, 0.0003532000000000, 0.0002490400000000 ] - [ 0.1138765100000000, -0.0647026000000000, 0.0168328800000000 ] - [ 0.0017284000000000, -0.0015343500000000, 0.0011954900000000 ] - [ 0.0001211200000000, 0.0003244500000000, -0.0001796500000000 ] - [ 0.0000562400000000, 0.0002418700000000, -0.0000945200000000 ] - [ 0.0004903600000000, 0.0004022700000000, 0.0005753400000000 ] - [ 0.0000148900000000, 0.0007118100000000, -0.0014137700000000 ] - [ -0.0007474600000000, 0.0005214500000000, 0.0002331300000000 ] - [ -0.0003825100000000, 0.0001759700000000, 0.0000195600000000 ] - [ 0.0003033600000000, 0.0003166100000000, 0.0000565800000000 ] - [ 0.0002225200000000, 0.0001041500000000, -0.0000843700000000 ] - [ -0.0010892600000000, -0.0006067500000000, 0.0011190500000000 ] - [ -0.0000575300000000, -0.0001540200000000, 0.0002312500000000 ] - [ -0.0007099800000000, 0.0007203600000000, -0.0009193900000000 ] - [ -0.0001994500000000, -0.0000525000000000, 0.0001742000000000 ] - [ -0.0004038100000000, -0.0000771400000000, -0.0001965800000000 ] - [ -0.0003444800000000, 0.0003853300000000, 0.0001290600000000 ] - [ -0.0013170500000000, 0.0006070200000000, 0.0019267500000000 ] - [ -0.0008238700000000, 0.0013510000000000, 0.0007590700000000 ] - [ 0.0011245800000000, 0.0007862400000000, -0.0010695000000000 ] - [ 0.0005272700000000, 0.0008401500000000, -0.0020194200000000 ] - [ -0.0010326300000000, -0.0008733100000000, -0.0014036900000000 ] - [ -0.0076084000000000, 0.0022651500000000, 0.0076827400000000 ] - [ 0.0001260500000000, -0.0003242800000000, 0.0019326000000000 ] - [ 0.0007574000000000, -0.0015208500000000, 0.0005287700000000 ] - [ 0.0013708200000000, 0.0014641600000000, -0.0018306700000000 ] - [ 0.0008424400000000, 0.0012710300000000, -0.0010228900000000 ] - [ -0.0008496600000000, -0.0013745900000000, 0.0012534500000000 ] - [ -0.0010196100000000, -0.0006137000000000, -0.0023883700000000 ] - [ 0.0015655500000000, -0.0006803600000000, 0.0006935200000000 ] - [ 0.0015877000000000, -0.0006876900000000, 0.0006542000000000 ] - [ -0.0012786100000000, 0.0009316700000000, 0.0010969300000000 ] - [ -0.0014811700000000, 0.0009345800000000, 0.0008050400000000 ] - [ 0.0001107100000000, -0.0000028700000000, 0.0000133800000000 ] - [ -0.0001066500000000, -0.0000034600000000, -0.0000847500000000 ] - [ -0.0005468800000000, 0.0000236300000000, 0.0003754100000000 ] - [ -0.0006927300000000, 0.0009757600000000, -0.0013004900000000 ] - [ 0.0003497000000000, -0.0000960400000000, -0.0001612600000000 ] - [ 0.0009337000000000, -0.0002147800000000, 0.0003457800000000 ] - [ 0.0000376600000000, 0.0001190500000000, -0.0002080700000000 ] - [ 0.0000989700000000, 0.0002612500000000, -0.0001795000000000 ] - [ 0.0014340800000000, -0.0018818000000000, 0.0014204200000000 ] - [ 0.0012860300000000, -0.0018807200000000, 0.0010572100000000 ] - [ -0.0023934200000000, -0.0016942200000000, -0.0001576400000000 ] - [ -0.0004793900000000, -0.0004165900000000, -0.0001463700000000 ] - [ -0.0005497400000000, -0.0005548700000000, -0.0006834200000000 ] - [ 0.0003672500000000, -0.0003451400000000, 0.0000443600000000 ] - [ -0.0005353100000000, 0.0003359300000000, 0.0001971400000000 ] - [ -0.0006421900000000, 0.0004594900000000, 0.0002555600000000 ] - [ -0.0083896000000000, -0.0015141700000000, -0.0060885600000000 ] - [ 0.0001258400000000, 0.0000400200000000, 0.0003115600000000 ] - [ -0.0013130700000000, -0.0013297500000000, -0.0012639200000000 ] - [ -0.0013638400000000, -0.0014006800000000, -0.0011730900000000 ] - [ 0.0011612500000000, 0.0013344800000000, -0.0012556700000000 ] - [ 0.0011995100000000, 0.0014121400000000, -0.0011949500000000 ] - [ -0.0028869400000000, 0.0004855600000000, 0.0017106100000000 ] - [ -0.0010836800000000, 0.0009499900000000, 0.0011517800000000 ] - [ -0.0008621800000000, -0.0004518700000000, -0.0011532100000000 ] - [ -0.0007789800000000, -0.0007476700000000, -0.0011314400000000 ] - [ 0.0007445400000000, 0.0008570900000000, -0.0011359500000000 ] - [ 0.0008925600000000, 0.0008887700000000, -0.0011585800000000 ] - [ -0.0004717400000000, 0.0010979000000000, 0.0016809800000000 ] - [ -0.0003987900000000, 0.0010771700000000, -0.0003048600000000 ] - [ 0.0089858300000000, 0.0063457000000000, -0.0030756200000000 ] - [ 0.0002973000000000, -0.0000884100000000, 0.0000386100000000 ] - [ -0.0011134800000000, 0.0008676900000000, 0.0010291700000000 ] - [ -0.0009677000000000, 0.0010005900000000, 0.0010854600000000 ] - [ -0.0005074500000000, -0.0000434600000000, 0.0016127600000000 ] - [ -0.0012173300000000, 0.0001671900000000, -0.0001578900000000 ] - [ 0.0015802900000000, -0.0006908500000000, 0.0010730800000000 ] - [ 0.0010991200000000, -0.0000654100000000, -0.0003092200000000 ] - [ 0.0008321700000000, -0.0001822200000000, -0.0003130400000000 ] - [ -0.0004332100000000, -0.0007204800000000, -0.0007331600000000 ] - [ -0.0882075000000000, 0.0541971800000000, -0.0145876700000000 ] - [ -0.0000601400000000, 0.0013707000000000, -0.0006905500000000 ] - [ 0.0010776600000000, -0.0012373700000000, 0.0003640400000000 ] - [ 0.0009398200000000, -0.0011824000000000, 0.0008917200000000 ] - [ -0.0018057600000000, -0.0000006700000000, -0.0002067500000000 ] - [ -0.0019500600000000, -0.0005066400000000, -0.0009427300000000 ] - [ 0.0008260400000000, 0.0015710300000000, -0.0016542500000000 ] - [ 0.0013021000000000, 0.0004336600000000, 0.0008846000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001019800000000, -0.0000844300000000, -0.0000815200000000 ] - [ 0.0000100800000000, -0.0000249600000000, -0.0001127600000000 ] - [ 0.0000265000000000, 0.0002794100000000, 0.0001587900000000 ] - [ 0.0022723700000000, 0.0037088200000000, 0.0037295600000000 ] - [ 0.0022180500000000, 0.0043690600000000, -0.0037343900000000 ] - [ 0.0001048700000000, 0.0002412000000000, 0.0003761800000000 ] - [ 0.0000114100000000, -0.0000033100000000, -0.0003916000000000 ] - [ -0.0000122800000000, -0.0000763500000000, -0.0003168100000000 ] - [ 0.0012103100000000, -0.0000679900000000, -0.0000173700000000 ] - [ 0.0000157400000000, 0.0000476500000000, 0.0000208900000000 ] - [ 0.0001774900000000, -0.0000119100000000, 0.0002184200000000 ] - [ 0.0007171100000000, 0.0001038900000000, -0.0003752800000000 ] - [ 0.0001009000000000, -0.0004696900000000, -0.0000628000000000 ] - [ 0.0000152200000000, -0.0002855200000000, 0.0000731900000000 ] - [ 0.0000566400000000, -0.0004180800000000, -0.0000226400000000 ] - [ 0.0001092700000000, -0.0004764200000000, 0.0000693600000000 ] - [ 0.0002656600000000, 0.0003001900000000, -0.0006108500000000 ] - [ -0.0001301100000000, -0.0004083000000000, -0.0003174700000000 ] - [ -0.0003055800000000, 0.0002486900000000, 0.0002981600000000 ] - [ -0.0002801500000000, 0.0003311000000000, 0.0004233700000000 ] - [ 0.0001719200000000, 0.0000880100000000, 0.0014168200000000 ] - [ -0.0001286400000000, -0.0000800200000000, -0.0005423800000000 ] - [ 0.0002505600000000, 0.0002816500000000, -0.0003337100000000 ] - [ 0.0001598200000000, 0.0003938700000000, -0.0004074500000000 ] - [ -0.0005434500000000, -0.0011309200000000, -0.0001404200000000 ] - [ 0.0001192700000000, -0.0004409200000000, 0.0003784600000000 ] - [ -0.0038890200000000, 0.0035499600000000, -0.0000097400000000 ] - [ -0.0000251800000000, 0.0005347000000000, 0.0003592400000000 ] - [ -0.0007136900000000, -0.0002144200000000, -0.0003176300000000 ] - [ -0.0007701800000000, -0.0003815500000000, -0.0001803500000000 ] - [ 0.0005083600000000, 0.0000341500000000, -0.0003045600000000 ] - [ 0.0005328000000000, -0.0000045300000000, -0.0002607000000000 ] - [ -0.0013047200000000, 0.0012993000000000, -0.0006865700000000 ] - [ -0.0003479300000000, 0.0002440500000000, 0.0000762000000000 ] - [ 0.0006462000000000, -0.0000160100000000, 0.0000812300000000 ] - [ 0.0006150400000000, -0.0000715900000000, 0.0002083200000000 ] - [ -0.0002214700000000, -0.0008028300000000, 0.0005442300000000 ] - [ -0.0003155700000000, -0.0001465700000000, -0.0000263300000000 ] - [ -0.0000044500000000, -0.0002924300000000, -0.0001785600000000 ] - [ 0.0000389200000000, -0.0002908400000000, -0.0001658800000000 ] - [ 0.0002543100000000, -0.0007491900000000, -0.0004867000000000 ] - [ -0.0000098900000000, 0.0002571300000000, 0.0001793600000000 ] - [ 0.0002781400000000, -0.0003484300000000, 0.0000464900000000 ] - [ 0.0001351100000000, -0.0003103400000000, 0.0000673200000000 ] - [ -0.0000207700000000, 0.0000086900000000, -0.0000655200000000 ] - [ -0.0004391500000000, 0.0012075900000000, 0.0000830100000000 ] - [ -0.0002561300000000, 0.0000663000000000, -0.0000230300000000 ] - [ -0.0001665600000000, 0.0000940800000000, 0.0000164400000000 ] - [ 0.0652026200000000, -0.0779975200000000, 0.0158239100000000 ] - [ 0.0016294300000000, -0.0014493300000000, 0.0011986700000000 ] - [ 0.0001144500000000, 0.0003710200000000, -0.0001672300000000 ] - [ 0.0000761100000000, 0.0004166900000000, -0.0001139200000000 ] - [ 0.0003971800000000, 0.0002086500000000, 0.0004940700000000 ] - [ -0.0010051400000000, 0.0010196300000000, -0.0029879900000000 ] - [ -0.0006572800000000, 0.0003999700000000, 0.0001889600000000 ] - [ -0.0003546500000000, 0.0001619100000000, 0.0000205800000000 ] - [ -0.0000117700000000, 0.0005153900000000, -0.0002967200000000 ] - [ 0.0001769100000000, 0.0001264800000000, -0.0000930600000000 ] - [ -0.0002650400000000, -0.0002239400000000, 0.0003416400000000 ] - [ 0.0000120700000000, -0.0001345800000000, 0.0002289300000000 ] - [ -0.0006613800000000, 0.0004411200000000, -0.0007678500000000 ] - [ -0.0002042400000000, -0.0000076100000000, 0.0001174400000000 ] - [ -0.0001512800000000, -0.0000403700000000, -0.0002373200000000 ] - [ -0.0001535400000000, 0.0002211300000000, 0.0000072200000000 ] - [ -0.0010051300000000, 0.0006936800000000, 0.0016808800000000 ] - [ -0.0008198600000000, 0.0013277300000000, 0.0008228500000000 ] - [ 0.0011612200000000, 0.0007753000000000, -0.0010526000000000 ] - [ 0.0010580600000000, 0.0007572200000000, -0.0011396400000000 ] - [ -0.0010909700000000, -0.0008803300000000, -0.0013012500000000 ] - [ -0.0050731000000000, -0.0014938300000000, 0.0058789800000000 ] - [ 0.0004752700000000, -0.0005632100000000, 0.0016661000000000 ] - [ 0.0007834800000000, -0.0014425800000000, 0.0006278700000000 ] - [ 0.0010670700000000, 0.0015233400000000, -0.0014567500000000 ] - [ 0.0008384500000000, 0.0014163400000000, -0.0007308700000000 ] - [ -0.0012601000000000, -0.0016760200000000, 0.0017883200000000 ] - [ -0.0010647800000000, -0.0007355800000000, -0.0023071400000000 ] - [ 0.0013880500000000, -0.0006829600000000, 0.0011381900000000 ] - [ 0.0015152300000000, -0.0006904400000000, 0.0006791500000000 ] - [ -0.0012750900000000, 0.0009016300000000, 0.0010140400000000 ] - [ -0.0014098500000000, 0.0009335300000000, 0.0008705200000000 ] - [ 0.0002249200000000, 0.0020005400000000, 0.0004401600000000 ] - [ -0.0001417800000000, 0.0000200600000000, -0.0000752100000000 ] - [ -0.0006541900000000, -0.0000777400000000, 0.0003392600000000 ] - [ -0.0009015500000000, 0.0003125300000000, -0.0003630300000000 ] - [ 0.0001952700000000, -0.0001589400000000, -0.0001635700000000 ] - [ 0.0008245800000000, 0.0002558600000000, 0.0006499400000000 ] - [ 0.0001186100000000, 0.0002851300000000, -0.0002006300000000 ] - [ 0.0001382400000000, 0.0002268700000000, -0.0001658700000000 ] - [ 0.0012100600000000, -0.0013857800000000, 0.0011871900000000 ] - [ 0.0011999500000000, -0.0015208200000000, 0.0012344100000000 ] - [ -0.0013460600000000, -0.0012138900000000, -0.0000961500000000 ] - [ -0.0004496700000000, -0.0003962200000000, -0.0001053400000000 ] - [ -0.0002953200000000, -0.0005288700000000, -0.0004689700000000 ] - [ 0.0004912300000000, -0.0003267700000000, -0.0000498900000000 ] - [ -0.0002943400000000, 0.0003350100000000, 0.0000852200000000 ] - [ -0.0003835700000000, 0.0003928700000000, 0.0001213000000000 ] - [ -0.0014127800000000, -0.0085088100000000, -0.0046275800000000 ] - [ 0.0000245600000000, 0.0000124400000000, 0.0002038600000000 ] - [ -0.0012288600000000, -0.0012460900000000, -0.0012247200000000 ] - [ -0.0012023500000000, -0.0012749100000000, -0.0011785100000000 ] - [ 0.0012347500000000, 0.0014094600000000, -0.0012235400000000 ] - [ 0.0012156800000000, 0.0014655000000000, -0.0012314200000000 ] - [ -0.0005668300000000, 0.0007271100000000, 0.0010895000000000 ] - [ -0.0010412900000000, 0.0009124600000000, 0.0011706300000000 ] - [ -0.0005396500000000, -0.0001237000000000, -0.0009932000000000 ] - [ -0.0008382700000000, -0.0008007200000000, -0.0011514900000000 ] - [ 0.0009585300000000, 0.0009157800000000, -0.0011450300000000 ] - [ 0.0009821000000000, 0.0009424800000000, -0.0011733100000000 ] - [ -0.0005404600000000, 0.0005064000000000, 0.0009140900000000 ] - [ -0.0005233100000000, 0.0005444200000000, 0.0002013800000000 ] - [ -0.0022378700000000, 0.0081859000000000, -0.0027133100000000 ] - [ 0.0002464800000000, -0.0001341700000000, 0.0000839800000000 ] - [ -0.0004282900000000, -0.0003240600000000, 0.0003851500000000 ] - [ -0.0008996400000000, 0.0010055600000000, 0.0010604600000000 ] - [ -0.0007744100000000, -0.0000620100000000, 0.0014605700000000 ] - [ -0.0011950100000000, 0.0001854000000000, 0.0001788900000000 ] - [ 0.0012986700000000, -0.0007201500000000, 0.0009248800000000 ] - [ 0.0009569600000000, -0.0002010900000000, 0.0000284400000000 ] - [ -0.0005497600000000, 0.0002444100000000, -0.0003871400000000 ] - [ -0.0004976500000000, -0.0007354100000000, -0.0007468500000000 ] - [ -0.0535225600000000, 0.0629597600000000, -0.0112620400000000 ] - [ 0.0001171600000000, 0.0013978300000000, -0.0007191700000000 ] - [ 0.0010163400000000, -0.0013490100000000, 0.0005263200000000 ] - [ 0.0008611600000000, -0.0012054400000000, 0.0008310000000000 ] - [ -0.0014781800000000, -0.0004904000000000, -0.0004073700000000 ] - [ -0.0020802900000000, -0.0008378100000000, -0.0010995800000000 ] - [ 0.0003995900000000, 0.0022572700000000, -0.0017344900000000 ] - [ 0.0018415100000000, 0.0018472800000000, 0.0010028100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000963200000000, 0.0000824300000000, -0.0003824300000000 ] - [ -0.0000119100000000, 0.0000243300000000, -0.0003518400000000 ] - [ -0.0000272900000000, -0.0002742800000000, 0.0003014600000000 ] - [ -0.0023370700000000, -0.0037174100000000, -0.0033534900000000 ] - [ -0.0022843600000000, -0.0043917800000000, 0.0042945700000000 ] - [ -0.0001007800000000, -0.0002403900000000, 0.0000877900000000 ] - [ -0.0000125000000000, -0.0000000600000000, -0.0000691100000000 ] - [ 0.0000124500000000, 0.0000709800000000, -0.0001446000000000 ] - [ -0.0012115200000000, 0.0000727700000000, 0.0000208900000000 ] - [ -0.0000138700000000, -0.0000425800000000, -0.0000128300000000 ] - [ -0.0001791700000000, 0.0000111100000000, -0.0002296000000000 ] - [ -0.0007228200000000, -0.0001051800000000, 0.0003650300000000 ] - [ -0.0001003900000000, 0.0004614600000000, 0.0000530600000000 ] - [ -0.0000172400000000, 0.0002798300000000, -0.0000783100000000 ] - [ -0.0000540900000000, 0.0004170200000000, 0.0000348500000000 ] - [ -0.0001080700000000, 0.0004766500000000, -0.0000583400000000 ] - [ -0.0004868300000000, -0.0011912900000000, -0.0000436400000000 ] - [ -0.0000884600000000, -0.0004838800000000, -0.0003375100000000 ] - [ -0.0005825200000000, -0.0000281400000000, 0.0003555400000000 ] - [ -0.0006072400000000, -0.0001092000000000, 0.0002272000000000 ] - [ 0.0007137700000000, -0.0003022700000000, -0.0007664400000000 ] - [ 0.0010140000000000, -0.0001339800000000, 0.0011968600000000 ] - [ -0.0000367900000000, 0.0006050500000000, -0.0003207000000000 ] - [ 0.0000590500000000, 0.0004971200000000, -0.0002472200000000 ] - [ 0.0007656900000000, 0.0002401600000000, 0.0007949200000000 ] - [ 0.0000977000000000, -0.0004491000000000, 0.0002765500000000 ] - [ 0.0034990700000000, -0.0025706700000000, 0.0006433200000000 ] - [ -0.0001900000000000, 0.0003541500000000, 0.0002960300000000 ] - [ -0.0001744200000000, -0.0000102000000000, -0.0003330600000000 ] - [ -0.0001147900000000, 0.0001594800000000, -0.0004686200000000 ] - [ 0.0003746400000000, 0.0001823300000000, -0.0003459700000000 ] - [ 0.0003526900000000, 0.0002189000000000, -0.0003924500000000 ] - [ 0.0012778800000000, -0.0006767500000000, 0.0005741700000000 ] - [ 0.0002838400000000, 0.0003263600000000, -0.0002511900000000 ] - [ -0.0000783200000000, 0.0000812800000000, 0.0000962700000000 ] - [ -0.0000459200000000, 0.0001382400000000, -0.0000366500000000 ] - [ -0.0003430700000000, 0.0007359900000000, -0.0003738700000000 ] - [ -0.0002504700000000, 0.0000765700000000, 0.0002001800000000 ] - [ 0.0000703000000000, -0.0002764600000000, 0.0000059700000000 ] - [ 0.0000252400000000, -0.0002786000000000, -0.0000115400000000 ] - [ -0.0001917000000000, 0.0013132500000000, 0.0006697700000000 ] - [ 0.0000770000000000, 0.0003058200000000, -0.0000023400000000 ] - [ -0.0003441700000000, -0.0002185000000000, 0.0001282700000000 ] - [ -0.0002019200000000, -0.0002570900000000, 0.0001086200000000 ] - [ 0.0005898900000000, -0.0000748700000000, -0.0001104400000000 ] - [ 0.0010332000000000, -0.0012598900000000, -0.0002880800000000 ] - [ -0.0003127800000000, -0.0000000200000000, -0.0001505500000000 ] - [ -0.0004009100000000, -0.0000285500000000, -0.0001924300000000 ] - [ -0.0647077400000000, 0.0768261700000000, -0.0139105400000000 ] - [ 0.0005824500000000, -0.0005813600000000, 0.0011676500000000 ] - [ -0.0001431100000000, -0.0000245000000000, 0.0002991000000000 ] - [ -0.0001265500000000, -0.0001036600000000, 0.0002783500000000 ] - [ -0.0003438800000000, -0.0005216100000000, -0.0003263800000000 ] - [ 0.0010638800000000, -0.0013036300000000, 0.0031534300000000 ] - [ 0.0003164800000000, -0.0004324800000000, -0.0003255000000000 ] - [ 0.0000178900000000, -0.0001969300000000, -0.0001598600000000 ] - [ 0.0003577200000000, -0.0004867800000000, 0.0001640900000000 ] - [ 0.0001672100000000, -0.0000977800000000, -0.0000380100000000 ] - [ 0.0006225900000000, 0.0002001100000000, -0.0002212400000000 ] - [ 0.0003327600000000, 0.0001054800000000, -0.0000963100000000 ] - [ 0.0006175600000000, -0.0007634100000000, 0.0006134100000000 ] - [ 0.0001497100000000, -0.0002996500000000, -0.0002864300000000 ] - [ 0.0002091300000000, 0.0003375000000000, 0.0000564900000000 ] - [ 0.0002230900000000, 0.0000651700000000, -0.0001992800000000 ] - [ -0.0006543500000000, 0.0018147100000000, 0.0003626600000000 ] - [ -0.0008373800000000, 0.0011925200000000, 0.0012046300000000 ] - [ 0.0014008800000000, 0.0008700800000000, -0.0008956500000000 ] - [ 0.0015161000000000, 0.0008856400000000, -0.0007908600000000 ] - [ -0.0014690200000000, -0.0007672900000000, -0.0006540500000000 ] - [ 0.0025311600000000, -0.0001405800000000, -0.0079061200000000 ] - [ 0.0011785000000000, -0.0019585000000000, 0.0003484000000000 ] - [ 0.0008688400000000, -0.0011005500000000, 0.0013571700000000 ] - [ 0.0005811300000000, 0.0010370300000000, -0.0004965300000000 ] - [ 0.0008152100000000, 0.0011177200000000, -0.0012671800000000 ] - [ -0.0003978400000000, -0.0008620500000000, -0.0037769000000000 ] - [ -0.0005936700000000, -0.0017786500000000, 0.0002683600000000 ] - [ 0.0011782500000000, -0.0009636300000000, 0.0008100700000000 ] - [ 0.0010492400000000, -0.0009558700000000, 0.0012678300000000 ] - [ -0.0012834000000000, 0.0007469700000000, 0.0009430000000000 ] - [ -0.0011459500000000, 0.0007144800000000, 0.0010926000000000 ] - [ -0.0007003100000000, -0.0019382200000000, -0.0005477100000000 ] - [ -0.0003353900000000, 0.0000174500000000, -0.0000363200000000 ] - [ 0.0006426700000000, 0.0005396000000000, -0.0002053600000000 ] - [ 0.0008617900000000, 0.0001410200000000, 0.0005043300000000 ] - [ -0.0002378500000000, -0.0003208700000000, 0.0002739800000000 ] - [ -0.0008186100000000, -0.0007144700000000, -0.0005151700000000 ] - [ 0.0003588900000000, -0.0003151300000000, 0.0000868500000000 ] - [ 0.0003360700000000, -0.0002511100000000, 0.0000486400000000 ] - [ 0.0008222900000000, -0.0008298800000000, 0.0011799300000000 ] - [ 0.0008028400000000, -0.0006572700000000, 0.0011285200000000 ] - [ 0.0008660900000000, 0.0011526500000000, 0.0001988000000000 ] - [ -0.0000275600000000, 0.0003571200000000, 0.0002177200000000 ] - [ 0.0002735700000000, 0.0000703500000000, 0.0003313400000000 ] - [ -0.0005325700000000, -0.0001232600000000, -0.0000985300000000 ] - [ 0.0002900900000000, 0.0001332000000000, -0.0002099500000000 ] - [ 0.0003954600000000, 0.0000694700000000, -0.0002543100000000 ] - [ 0.0010552300000000, 0.0086278500000000, 0.0048128500000000 ] - [ -0.0003644100000000, 0.0000197500000000, -0.0000676300000000 ] - [ -0.0007637400000000, -0.0009171800000000, -0.0011332900000000 ] - [ -0.0007751300000000, -0.0008715800000000, -0.0011788300000000 ] - [ 0.0007797100000000, 0.0007829600000000, -0.0011407700000000 ] - [ 0.0007848300000000, 0.0007091800000000, -0.0011297000000000 ] - [ -0.0016304900000000, 0.0013135900000000, 0.0012806100000000 ] - [ -0.0011743800000000, 0.0011186700000000, 0.0011977100000000 ] - [ -0.0016796400000000, -0.0019105500000000, -0.0013744200000000 ] - [ -0.0013792200000000, -0.0012357300000000, -0.0012174400000000 ] - [ 0.0012572200000000, 0.0011165100000000, -0.0012230500000000 ] - [ 0.0012254900000000, 0.0010846300000000, -0.0011940800000000 ] - [ -0.0014554000000000, 0.0016570700000000, 0.0014315100000000 ] - [ -0.0014555800000000, 0.0015983000000000, 0.0021619600000000 ] - [ 0.0027624200000000, -0.0082912700000000, 0.0028825900000000 ] - [ 0.0002291300000000, 0.0001634400000000, 0.0000301400000000 ] - [ -0.0008579000000000, 0.0025096300000000, 0.0012075000000000 ] - [ -0.0003912900000000, 0.0011933200000000, 0.0005396100000000 ] - [ -0.0014247300000000, 0.0013555200000000, 0.0001351600000000 ] - [ -0.0010022800000000, 0.0010983500000000, 0.0014106400000000 ] - [ 0.0008952400000000, -0.0005636600000000, 0.0006625100000000 ] - [ 0.0012340500000000, -0.0010871600000000, 0.0015628500000000 ] - [ -0.0007643900000000, -0.0024213900000000, -0.0012087600000000 ] - [ -0.0007982900000000, -0.0014616700000000, -0.0008546300000000 ] - [ 0.0567263900000000, -0.0617078700000000, 0.0100673800000000 ] - [ 0.0011827500000000, 0.0008010100000000, -0.0008792900000000 ] - [ 0.0002744500000000, -0.0008526500000000, 0.0010709600000000 ] - [ 0.0004301000000000, -0.0009960300000000, 0.0007661200000000 ] - [ -0.0007159600000000, -0.0007993700000000, -0.0011911900000000 ] - [ -0.0001177200000000, -0.0004507600000000, -0.0004996600000000 ] - [ 0.0017807300000000, -0.0009488100000000, 0.0001393000000000 ] - [ 0.0003471400000000, -0.0005495300000000, -0.0025838800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000059000000000, 0.0000061200000000, -0.0002017500000000 ] - [ -0.0000058700000000, -0.0000002900000000, -0.0002950900000000 ] - [ 0.0000393400000000, 0.0001337700000000, 0.0000707400000000 ] - [ 0.0020376900000000, 0.0020035500000000, 0.0031487400000000 ] - [ -0.0028122500000000, -0.0034943000000000, 0.0047985800000000 ] - [ -0.0000498500000000, -0.0001027600000000, 0.0000376400000000 ] - [ -0.0000144500000000, -0.0000025800000000, -0.0001878300000000 ] - [ 0.0000010600000000, 0.0000050200000000, -0.0002480700000000 ] - [ -0.0002389900000000, 0.0001076300000000, 0.0003172700000000 ] - [ -0.0000087700000000, -0.0000038700000000, -0.0000393300000000 ] - [ -0.0000719200000000, 0.0000089600000000, -0.0001066800000000 ] - [ -0.0001399900000000, 0.0000282100000000, -0.0000193800000000 ] - [ 0.0000026900000000, -0.0000457300000000, 0.0001461200000000 ] - [ 0.0000063700000000, 0.0000746800000000, -0.0001453900000000 ] - [ 0.0000148500000000, -0.0001285400000000, 0.0000100400000000 ] - [ -0.0000472900000000, 0.0001807600000000, -0.0000282400000000 ] - [ -0.0001881200000000, -0.0006120200000000, -0.0002500100000000 ] - [ -0.0001035300000000, -0.0004583800000000, -0.0003783300000000 ] - [ -0.0003602400000000, 0.0001721500000000, 0.0003892000000000 ] - [ -0.0005798300000000, 0.0000119800000000, 0.0002296000000000 ] - [ 0.0002788500000000, 0.0001077000000000, -0.0000577300000000 ] - [ 0.0007294200000000, -0.0001506400000000, 0.0003985400000000 ] - [ 0.0000526700000000, 0.0004512800000000, -0.0002814500000000 ] - [ 0.0000969600000000, 0.0004616600000000, -0.0003672400000000 ] - [ 0.0002472400000000, -0.0004847300000000, 0.0005644200000000 ] - [ 0.0001153900000000, -0.0004278700000000, 0.0002359000000000 ] - [ 0.0003992300000000, 0.0002913900000000, 0.0003558400000000 ] - [ -0.0001037600000000, 0.0003942000000000, 0.0000193500000000 ] - [ -0.0005000300000000, -0.0001729100000000, -0.0003535200000000 ] - [ -0.0002901800000000, 0.0000038400000000, -0.0003095600000000 ] - [ 0.0004399600000000, 0.0001122200000000, -0.0003585800000000 ] - [ 0.0004050700000000, 0.0001059400000000, -0.0003037200000000 ] - [ 0.0010279800000000, 0.0015206800000000, 0.0019843000000000 ] - [ 0.0001652700000000, 0.0003375700000000, -0.0002741800000000 ] - [ 0.0003905300000000, 0.0000063500000000, 0.0001779900000000 ] - [ 0.0000967500000000, 0.0001021900000000, -0.0000302100000000 ] - [ -0.0002948500000000, 0.0001269600000000, -0.0000373800000000 ] - [ -0.0002285200000000, -0.0000336400000000, 0.0000439600000000 ] - [ 0.0000513100000000, -0.0003197700000000, -0.0000078600000000 ] - [ -0.0000083600000000, -0.0002817600000000, -0.0001398300000000 ] - [ -0.0000665800000000, 0.0004138800000000, 0.0003932700000000 ] - [ 0.0000409400000000, 0.0002945000000000, 0.0000359300000000 ] - [ -0.0001504500000000, -0.0002452900000000, 0.0002047200000000 ] - [ -0.0000055900000000, -0.0002962100000000, -0.0000085700000000 ] - [ 0.0001353900000000, -0.0000312800000000, -0.0002498700000000 ] - [ -0.0011109600000000, -0.0010648400000000, 0.0016765700000000 ] - [ -0.0002724300000000, 0.0000214600000000, -0.0001385800000000 ] - [ -0.0003323200000000, 0.0000183400000000, -0.0000616400000000 ] - [ -0.0147225900000000, 0.0138191200000000, -0.0303334400000000 ] - [ 0.0010933400000000, -0.0010004700000000, 0.0013788200000000 ] - [ -0.0000701000000000, 0.0000966900000000, 0.0001814100000000 ] - [ 0.0000238500000000, 0.0002011700000000, -0.0000012600000000 ] - [ 0.0002232900000000, 0.0002822900000000, 0.0003995800000000 ] - [ 0.0004942700000000, -0.0012367400000000, 0.0010826300000000 ] - [ -0.0000019400000000, -0.0001373000000000, -0.0002768400000000 ] - [ -0.0002668800000000, 0.0000302400000000, 0.0000859400000000 ] - [ 0.0000976700000000, -0.0000039200000000, -0.0001539000000000 ] - [ 0.0002739100000000, -0.0000314500000000, 0.0000748900000000 ] - [ 0.0004322500000000, 0.0000587700000000, -0.0001268000000000 ] - [ 0.0001674900000000, -0.0000302300000000, 0.0001140600000000 ] - [ 0.0001182700000000, -0.0003677800000000, 0.0001131400000000 ] - [ 0.0000492900000000, -0.0003264900000000, -0.0000592200000000 ] - [ 0.0000663000000000, 0.0002335800000000, -0.0000500200000000 ] - [ 0.0000921100000000, 0.0001364000000000, -0.0000931900000000 ] - [ -0.0007729900000000, 0.0014206200000000, 0.0008162700000000 ] - [ -0.0008403300000000, 0.0012167200000000, 0.0011327300000000 ] - [ 0.0013532400000000, 0.0007870100000000, -0.0007747200000000 ] - [ 0.0012860000000000, 0.0008636500000000, -0.0011201400000000 ] - [ -0.0013967400000000, -0.0007955400000000, -0.0007400200000000 ] - [ -0.0056777800000000, 0.0038198400000000, -0.0063555400000000 ] - [ 0.0008530800000000, -0.0011828000000000, 0.0010511900000000 ] - [ 0.0008494900000000, -0.0011998200000000, 0.0011492900000000 ] - [ 0.0007814500000000, 0.0012159700000000, -0.0009640200000000 ] - [ 0.0008234300000000, 0.0013334900000000, -0.0008240900000000 ] - [ -0.0009180200000000, -0.0011089600000000, -0.0011325700000000 ] - [ -0.0006922900000000, -0.0015999000000000, -0.0001998400000000 ] - [ 0.0014289800000000, -0.0007463200000000, 0.0007050500000000 ] - [ 0.0010923000000000, -0.0008948900000000, 0.0012622200000000 ] - [ -0.0014390700000000, 0.0008355400000000, 0.0007164500000000 ] - [ -0.0010908000000000, 0.0008061200000000, 0.0012371300000000 ] - [ -0.0001907500000000, -0.0003244300000000, -0.0003278400000000 ] - [ -0.0002589300000000, 0.0001485000000000, 0.0000594500000000 ] - [ -0.0003964600000000, 0.0000937300000000, 0.0002279900000000 ] - [ 0.0005384000000000, 0.0000348600000000, 0.0003931500000000 ] - [ -0.0000839400000000, -0.0003072900000000, 0.0001357100000000 ] - [ -0.0000139300000000, 0.0000451300000000, 0.0001945000000000 ] - [ 0.0002682200000000, 0.0000179300000000, -0.0000970400000000 ] - [ 0.0002670500000000, -0.0000947500000000, 0.0000158500000000 ] - [ 0.0009644400000000, -0.0012326000000000, 0.0012413100000000 ] - [ 0.0010007700000000, -0.0008572600000000, 0.0012385100000000 ] - [ -0.0004224300000000, -0.0001209700000000, -0.0002424200000000 ] - [ -0.0001552900000000, 0.0001393500000000, 0.0002252800000000 ] - [ 0.0001161300000000, -0.0001511800000000, -0.0000332600000000 ] - [ -0.0002609300000000, -0.0002239100000000, -0.0000606900000000 ] - [ 0.0000925500000000, 0.0002119400000000, -0.0001115400000000 ] - [ 0.0000047100000000, 0.0002305600000000, -0.0000593700000000 ] - [ 0.0045127000000000, -0.0034684400000000, 0.0002585900000000 ] - [ -0.0001653200000000, 0.0000885100000000, 0.0001463900000000 ] - [ -0.0009545600000000, -0.0010068500000000, -0.0011470300000000 ] - [ -0.0009389500000000, -0.0010582900000000, -0.0012006700000000 ] - [ 0.0009644000000000, 0.0010144500000000, -0.0011514000000000 ] - [ 0.0010006700000000, 0.0010935300000000, -0.0012026600000000 ] - [ -0.0005867300000000, 0.0011133600000000, 0.0007947700000000 ] - [ -0.0011360400000000, 0.0010260700000000, 0.0012409000000000 ] - [ -0.0011459800000000, -0.0012102800000000, -0.0012225300000000 ] - [ -0.0011642400000000, -0.0010531800000000, -0.0011561700000000 ] - [ 0.0011558700000000, 0.0010575600000000, -0.0012190500000000 ] - [ 0.0011279800000000, 0.0010241200000000, -0.0011566100000000 ] - [ -0.0019749900000000, 0.0025729200000000, 0.0026513100000000 ] - [ -0.0012564100000000, 0.0005804200000000, 0.0026338700000000 ] - [ 0.0021916600000000, -0.0029233900000000, -0.0001516800000000 ] - [ 0.0001860100000000, -0.0000441600000000, 0.0001543800000000 ] - [ -0.0006942800000000, 0.0012860700000000, 0.0011176200000000 ] - [ -0.0005410500000000, 0.0010917100000000, 0.0004810000000000 ] - [ -0.0012421500000000, 0.0008227500000000, 0.0005463100000000 ] - [ -0.0011773500000000, 0.0007489100000000, 0.0006505000000000 ] - [ 0.0010066500000000, -0.0006858400000000, 0.0005931100000000 ] - [ 0.0012087600000000, -0.0007616900000000, 0.0010293700000000 ] - [ -0.0009979800000000, -0.0008090700000000, -0.0004620700000000 ] - [ -0.0007051100000000, -0.0012146400000000, -0.0009856400000000 ] - [ 0.0153666500000000, -0.0104083800000000, 0.0198378100000000 ] - [ 0.0007276300000000, 0.0010846500000000, -0.0009672300000000 ] - [ 0.0005498000000000, -0.0010538800000000, 0.0011304200000000 ] - [ 0.0006260400000000, -0.0011495500000000, 0.0005112700000000 ] - [ -0.0010664400000000, -0.0005307600000000, -0.0008888200000000 ] - [ -0.0011975000000000, -0.0008285500000000, -0.0008772500000000 ] - [ 0.0018174300000000, -0.0003911900000000, -0.0002356800000000 ] - [ 0.0005387900000000, 0.0007433100000000, -0.0012066100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000028700000000, -0.0000074100000000, -0.0002646300000000 ] - [ 0.0000043500000000, -0.0000002200000000, -0.0001702700000000 ] - [ -0.0000411100000000, -0.0001293600000000, 0.0003932100000000 ] - [ -0.0021338200000000, -0.0020887400000000, -0.0027702300000000 ] - [ 0.0026984700000000, 0.0033876800000000, -0.0042441800000000 ] - [ 0.0000532600000000, 0.0001032700000000, 0.0004292800000000 ] - [ 0.0000146800000000, -0.0000006200000000, -0.0002734000000000 ] - [ -0.0000008200000000, -0.0000096300000000, -0.0002151000000000 ] - [ 0.0002416400000000, -0.0001030700000000, -0.0003112000000000 ] - [ 0.0000109800000000, 0.0000088300000000, 0.0000482800000000 ] - [ 0.0000719800000000, -0.0000095200000000, 0.0000956400000000 ] - [ 0.0001359300000000, -0.0000292800000000, 0.0000088900000000 ] - [ -0.0000046400000000, 0.0000387200000000, -0.0001565900000000 ] - [ -0.0000086900000000, -0.0000804500000000, 0.0001405300000000 ] - [ -0.0000126500000000, 0.0001272000000000, 0.0000030900000000 ] - [ 0.0000487400000000, -0.0001809900000000, 0.0000396300000000 ] - [ -0.0000259400000000, -0.0002756300000000, -0.0004049300000000 ] - [ -0.0001119900000000, -0.0004284400000000, -0.0002752400000000 ] - [ -0.0005253400000000, 0.0000462000000000, 0.0002619600000000 ] - [ -0.0003039300000000, 0.0002083200000000, 0.0004218100000000 ] - [ 0.0006020200000000, -0.0003174400000000, 0.0007115300000000 ] - [ 0.0001519200000000, -0.0000616000000000, 0.0002551100000000 ] - [ 0.0001607400000000, 0.0004340200000000, -0.0003725900000000 ] - [ 0.0001199500000000, 0.0004260900000000, -0.0002859100000000 ] - [ -0.0000332100000000, -0.0004008800000000, 0.0000835600000000 ] - [ 0.0000984900000000, -0.0004580300000000, 0.0004196700000000 ] - [ -0.0005729900000000, 0.0005584400000000, 0.0003101400000000 ] - [ -0.0001099000000000, 0.0004927700000000, 0.0006370200000000 ] - [ -0.0003839200000000, -0.0000468800000000, -0.0002957200000000 ] - [ -0.0005942700000000, -0.0002251300000000, -0.0003407100000000 ] - [ 0.0004396700000000, 0.0001006700000000, -0.0002910300000000 ] - [ 0.0004771300000000, 0.0001066200000000, -0.0003486800000000 ] - [ -0.0010548200000000, -0.0008851300000000, -0.0021151100000000 ] - [ -0.0002310800000000, 0.0002284500000000, 0.0000981900000000 ] - [ 0.0001732900000000, 0.0000583700000000, -0.0000007500000000 ] - [ 0.0004684600000000, -0.0000364000000000, 0.0002052300000000 ] - [ -0.0002680700000000, -0.0001965300000000, 0.0002134400000000 ] - [ -0.0003355100000000, -0.0000354600000000, 0.0001319400000000 ] - [ 0.0000136100000000, -0.0002426500000000, -0.0001691800000000 ] - [ 0.0000731100000000, -0.0002834700000000, -0.0000380400000000 ] - [ 0.0001308000000000, 0.0001475900000000, -0.0002165700000000 ] - [ 0.0000258700000000, 0.0002662000000000, 0.0001428200000000 ] - [ 0.0000860300000000, -0.0003194200000000, -0.0000277300000000 ] - [ -0.0000608300000000, -0.0002670200000000, 0.0001868400000000 ] - [ 0.0004292200000000, -0.0000341900000000, 0.0000731600000000 ] - [ 0.0017485900000000, 0.0010532700000000, -0.0019140300000000 ] - [ -0.0002931100000000, 0.0000448500000000, -0.0000361300000000 ] - [ -0.0002298100000000, 0.0000496300000000, -0.0001144400000000 ] - [ 0.0171967800000000, -0.0159210700000000, 0.0329373900000000 ] - [ 0.0011242900000000, -0.0010347500000000, 0.0009882500000000 ] - [ 0.0000448700000000, 0.0002528400000000, -0.0000546500000000 ] - [ -0.0000690300000000, 0.0001165000000000, 0.0001588900000000 ] - [ -0.0001737900000000, -0.0005988500000000, -0.0002396700000000 ] - [ -0.0004370500000000, 0.0009483700000000, -0.0009126500000000 ] - [ -0.0003519700000000, 0.0001157100000000, 0.0001550900000000 ] - [ -0.0000752800000000, -0.0000602300000000, -0.0002177800000000 ] - [ 0.0002539600000000, 0.0000279600000000, 0.0000306200000000 ] - [ 0.0000765800000000, 0.0000552800000000, -0.0001980400000000 ] - [ -0.0000741600000000, -0.0000794200000000, 0.0002447600000000 ] - [ 0.0001775800000000, 0.0000021100000000, 0.0000162400000000 ] - [ -0.0001627700000000, 0.0000423200000000, -0.0002646800000000 ] - [ -0.0000976800000000, 0.0000118900000000, -0.0001005400000000 ] - [ -0.0000145900000000, 0.0000731700000000, -0.0001186100000000 ] - [ -0.0000304600000000, 0.0001600100000000, -0.0000878100000000 ] - [ -0.0008865500000000, 0.0010943400000000, 0.0012151000000000 ] - [ -0.0008157200000000, 0.0013090500000000, 0.0008817600000000 ] - [ 0.0012066500000000, 0.0008592000000000, -0.0011749900000000 ] - [ 0.0012879500000000, 0.0007796700000000, -0.0008066700000000 ] - [ -0.0011682100000000, -0.0008500200000000, -0.0012047500000000 ] - [ 0.0031696000000000, -0.0054883500000000, 0.0043672200000000 ] - [ 0.0007992200000000, -0.0013461000000000, 0.0009485500000000 ] - [ 0.0008022200000000, -0.0013461400000000, 0.0008270700000000 ] - [ 0.0008688100000000, 0.0013447800000000, -0.0009911300000000 ] - [ 0.0008292800000000, 0.0012030100000000, -0.0011667200000000 ] - [ -0.0007338500000000, -0.0014257800000000, -0.0008582700000000 ] - [ -0.0009664600000000, -0.0009140900000000, -0.0018326100000000 ] - [ 0.0011399800000000, -0.0008981900000000, 0.0012333100000000 ] - [ 0.0014778700000000, -0.0007493900000000, 0.0006711700000000 ] - [ -0.0011285200000000, 0.0008121400000000, 0.0012222800000000 ] - [ -0.0014705100000000, 0.0008414500000000, 0.0007137200000000 ] - [ -0.0002887600000000, 0.0003696300000000, 0.0002194900000000 ] - [ -0.0002206900000000, -0.0001051500000000, -0.0001681500000000 ] - [ 0.0003939100000000, 0.0003716200000000, -0.0000974900000000 ] - [ -0.0005727900000000, 0.0004228400000000, -0.0002548900000000 ] - [ 0.0000425900000000, -0.0001723900000000, -0.0000264200000000 ] - [ 0.0000150400000000, -0.0005118000000000, -0.0000643100000000 ] - [ 0.0002144100000000, -0.0000632600000000, -0.0000097800000000 ] - [ 0.0002092800000000, 0.0000671400000000, -0.0001311600000000 ] - [ 0.0010698100000000, -0.0009859300000000, 0.0011277700000000 ] - [ 0.0010052400000000, -0.0013271800000000, 0.0011239800000000 ] - [ -0.0000633700000000, 0.0000603900000000, 0.0003450500000000 ] - [ -0.0003218100000000, -0.0001756100000000, -0.0001128200000000 ] - [ -0.0001377800000000, -0.0003085200000000, -0.0001050100000000 ] - [ 0.0002298400000000, -0.0002298600000000, -0.0000830100000000 ] - [ -0.0001017500000000, 0.0002580700000000, -0.0000105800000000 ] - [ -0.0000007700000000, 0.0002358500000000, -0.0000701600000000 ] - [ -0.0048048500000000, 0.0034824500000000, -0.0001208400000000 ] - [ -0.0001835000000000, -0.0000623800000000, -0.0000207700000000 ] - [ -0.0010414700000000, -0.0011599400000000, -0.0012117200000000 ] - [ -0.0010433900000000, -0.0010938300000000, -0.0011574000000000 ] - [ 0.0010503700000000, 0.0011783700000000, -0.0012139400000000 ] - [ 0.0010018600000000, 0.0010840000000000, -0.0011585900000000 ] - [ -0.0016440000000000, 0.0009289400000000, 0.0015790700000000 ] - [ -0.0010742900000000, 0.0010015100000000, 0.0011262300000000 ] - [ -0.0010741700000000, -0.0008234900000000, -0.0011454200000000 ] - [ -0.0010557800000000, -0.0009849200000000, -0.0012135900000000 ] - [ 0.0010670800000000, 0.0009821800000000, -0.0011505600000000 ] - [ 0.0010804700000000, 0.0010040400000000, -0.0012111200000000 ] - [ -0.0000263400000000, -0.0003875700000000, -0.0002793300000000 ] - [ -0.0007260200000000, 0.0015825700000000, -0.0003017100000000 ] - [ -0.0016938600000000, 0.0029463100000000, 0.0002593200000000 ] - [ 0.0002932600000000, 0.0000825900000000, -0.0000451800000000 ] - [ -0.0005917800000000, 0.0009106900000000, 0.0004770500000000 ] - [ -0.0007446400000000, 0.0011095900000000, 0.0011154100000000 ] - [ -0.0009576700000000, 0.0004593900000000, 0.0010496600000000 ] - [ -0.0010229700000000, 0.0005241100000000, 0.0009338000000000 ] - [ 0.0011959900000000, -0.0005904300000000, 0.0009889700000000 ] - [ 0.0009868700000000, -0.0005139600000000, 0.0005537800000000 ] - [ -0.0002900100000000, -0.0013879800000000, -0.0011297700000000 ] - [ -0.0005758900000000, -0.0009857600000000, -0.0006064700000000 ] - [ -0.0143879400000000, 0.0128004600000000, -0.0216256200000000 ] - [ 0.0005610900000000, 0.0011164100000000, -0.0006241400000000 ] - [ 0.0007317900000000, -0.0011479000000000, 0.0004600600000000 ] - [ 0.0006592200000000, -0.0010537100000000, 0.0010820900000000 ] - [ -0.0011336400000000, -0.0007496000000000, -0.0006976500000000 ] - [ -0.0010035600000000, -0.0004445000000000, -0.0007107500000000 ] - [ 0.0003703200000000, 0.0016796500000000, -0.0013403500000000 ] - [ 0.0016606500000000, 0.0005358300000000, -0.0003834700000000 ]- atom: 51 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001397800000000, 0.0000100000000000, -0.0002080800000000 ] - [ -0.0003257000000000, -0.0000468500000000, -0.0003389300000000 ] - [ 0.0001104000000000, -0.0005302300000000, -0.0002503500000000 ] - [ -0.0000015200000000, -0.0000192000000000, 0.0003565500000000 ] - [ -0.0001189300000000, -0.0004191800000000, 0.0005529000000000 ] - [ 0.0001408100000000, -0.0000177700000000, 0.0002577900000000 ] - [ -0.0001491600000000, -0.0000681700000000, -0.0003219400000000 ] - [ -0.0001850600000000, 0.0000539700000000, -0.0000778500000000 ] - [ 0.0000030900000000, 0.0000060900000000, 0.0000089000000000 ] - [ -0.0001131700000000, 0.0000733300000000, 0.0000293700000000 ] - [ -0.0000585700000000, 0.0000521500000000, -0.0000551600000000 ] - [ -0.0000321900000000, -0.0000078000000000, 0.0000579600000000 ] - [ 0.0002427400000000, 0.0005788300000000, 0.0003877400000000 ] - [ 0.0005263200000000, -0.0001647000000000, 0.0002727300000000 ] - [ 0.0027217900000000, -0.0031089000000000, -0.0035062200000000 ] - [ 0.0001933900000000, 0.0000181800000000, 0.0000913300000000 ] - [ -0.0002360300000000, -0.0004929900000000, -0.0003538800000000 ] - [ -0.0003133400000000, -0.0005844600000000, -0.0002959800000000 ] - [ -0.0000109600000000, -0.0004451100000000, 0.0003799300000000 ] - [ -0.0004546300000000, 0.0000884700000000, 0.0004521200000000 ] - [ -0.0001558300000000, -0.0005887300000000, 0.0005514000000000 ] - [ 0.0004606400000000, -0.0000931500000000, 0.0003243600000000 ] - [ 0.0000553200000000, 0.0005136900000000, -0.0004726000000000 ] - [ -0.0001091200000000, 0.0005450200000000, -0.0001760700000000 ] - [ 0.0000207200000000, -0.0005758200000000, 0.0010439800000000 ] - [ 0.0042789800000000, 0.0028130400000000, 0.0033657900000000 ] - [ -0.0000477700000000, 0.0003340700000000, 0.0004065500000000 ] - [ 0.0000941000000000, 0.0002821700000000, 0.0002474300000000 ] - [ -0.0006336500000000, -0.0000478700000000, -0.0003774600000000 ] - [ -0.0004636200000000, -0.0000779400000000, -0.0002449300000000 ] - [ 0.0054435400000000, 0.0030909700000000, 0.0007950900000000 ] - [ 0.0003989700000000, 0.0001594000000000, -0.0002234300000000 ] - [ -0.0000467200000000, 0.0002921400000000, -0.0001342800000000 ] - [ -0.0000031700000000, 0.0002672400000000, -0.0001275300000000 ] - [ 0.0003431800000000, -0.0001463000000000, 0.0000544300000000 ] - [ 0.0003106300000000, -0.0001427700000000, 0.0002822200000000 ] - [ -0.0010417300000000, 0.0002243500000000, 0.0003476500000000 ] - [ -0.0002868200000000, -0.0000315200000000, 0.0000596300000000 ] - [ 0.0006204500000000, 0.0003293900000000, -0.0006113300000000 ] - [ 0.0000635700000000, -0.0000198600000000, 0.0003294600000000 ] - [ -0.0000467700000000, 0.0003020600000000, 0.0001877200000000 ] - [ -0.0006002600000000, 0.0004065900000000, -0.0002085400000000 ] - [ -0.0000161200000000, -0.0004059900000000, 0.0001102600000000 ] - [ -0.0000637100000000, -0.0004824400000000, -0.0000959900000000 ] - [ 0.0002161100000000, -0.0000772200000000, -0.0000890800000000 ] - [ 0.0002795300000000, -0.0000739500000000, 0.0000098100000000 ] - [ 0.0012136500000000, 0.0002786700000000, -0.0004262800000000 ] - [ -0.0002351000000000, 0.0001511200000000, -0.0000384300000000 ] - [ 0.0009539600000000, -0.0008790600000000, 0.0011260700000000 ] - [ 0.0010398700000000, -0.0009253400000000, 0.0012308400000000 ] - [ -0.0566249000000000, -0.0403191500000000, 0.0382927600000000 ] - [ -0.0000800600000000, 0.0001499000000000, -0.0000796300000000 ] - [ 0.0000187300000000, -0.0000173200000000, 0.0002725600000000 ] - [ -0.0000715500000000, -0.0002235500000000, -0.0000279700000000 ] - [ -0.0003950700000000, 0.0001139700000000, 0.0001284700000000 ] - [ 0.0002631600000000, 0.0003013400000000, -0.0005367500000000 ] - [ 0.0002440500000000, -0.0001060100000000, -0.0001681400000000 ] - [ 0.0011583200000000, -0.0003055300000000, 0.0006227900000000 ] - [ -0.0000139600000000, -0.0000641900000000, -0.0000907600000000 ] - [ 0.0001872700000000, -0.0000743000000000, -0.0000359800000000 ] - [ 0.0005579700000000, -0.0006972400000000, 0.0003702500000000 ] - [ 0.0000459700000000, -0.0002179600000000, -0.0000336700000000 ] - [ -0.0000526000000000, 0.0003137300000000, 0.0000444400000000 ] - [ 0.0001030800000000, 0.0001561000000000, -0.0002221200000000 ] - [ -0.0007769500000000, 0.0014096800000000, 0.0007760700000000 ] - [ -0.0007637300000000, 0.0012978700000000, 0.0009867000000000 ] - [ 0.0014182500000000, 0.0007684100000000, -0.0002084100000000 ] - [ 0.0011307400000000, 0.0008749400000000, -0.0012566500000000 ] - [ -0.0011718700000000, -0.0007354800000000, -0.0007147100000000 ] - [ -0.0011069300000000, -0.0008386200000000, -0.0013086200000000 ] - [ 0.0008479100000000, -0.0013945800000000, 0.0008234400000000 ] - [ 0.0008993100000000, -0.0014917500000000, 0.0006650600000000 ] - [ 0.0007933200000000, -0.0010400400000000, -0.0067173700000000 ] - [ 0.0007139800000000, 0.0011004400000000, -0.0013116400000000 ] - [ -0.0008691200000000, -0.0012154800000000, -0.0010184300000000 ] - [ -0.0009566700000000, -0.0010814600000000, -0.0012827500000000 ] - [ 0.0017245800000000, -0.0009626100000000, 0.0004793100000000 ] - [ 0.0011782000000000, -0.0008342700000000, 0.0011936600000000 ] - [ -0.0009739000000000, 0.0013011600000000, 0.0026671700000000 ] - [ -0.0016637700000000, 0.0007403400000000, 0.0001678300000000 ] - [ -0.0001087700000000, -0.0002219600000000, -0.0001965700000000 ] - [ -0.0001037600000000, -0.0001213600000000, -0.0001247100000000 ] - [ -0.0001800000000000, 0.0003813900000000, 0.0002143200000000 ] - [ 0.0000089400000000, 0.0002943500000000, 0.0000037600000000 ] - [ 0.0055799900000000, 0.0050847300000000, -0.0028905300000000 ] - [ -0.0001856200000000, -0.0003125800000000, -0.0000738000000000 ] - [ 0.0003009900000000, -0.0004105200000000, 0.0000935300000000 ] - [ 0.0012509700000000, 0.0021921000000000, -0.0021594100000000 ] - [ -0.0075612200000000, 0.0004405300000000, 0.0046786200000000 ] - [ 0.0010051100000000, -0.0011208900000000, 0.0011091300000000 ] - [ -0.0002766600000000, 0.0001449900000000, 0.0000057000000000 ] - [ -0.0002272800000000, -0.0001268600000000, 0.0000255300000000 ] - [ 0.0002538700000000, -0.0002887900000000, 0.0000318900000000 ] - [ 0.0001066800000000, -0.0002359400000000, -0.0000863300000000 ] - [ 0.0024336600000000, -0.0004263000000000, 0.0001899900000000 ] - [ 0.0003042200000000, 0.0000816600000000, -0.0002690300000000 ] - [ 0.0000328200000000, 0.0001236600000000, 0.0002506200000000 ] - [ -0.0000456900000000, 0.0001117900000000, 0.0001994800000000 ] - [ -0.0005881100000000, -0.0005477900000000, -0.0010560200000000 ] - [ -0.0008097800000000, -0.0008774000000000, -0.0012242200000000 ] - [ 0.0015115200000000, 0.0014077700000000, -0.0011979200000000 ] - [ 0.0011220400000000, 0.0011909700000000, -0.0012259300000000 ] - [ -0.0015934500000000, 0.0014062200000000, 0.0009950600000000 ] - [ -0.0010816500000000, -0.0000209700000000, 0.0007146800000000 ] - [ -0.0007277100000000, -0.0008262600000000, -0.0011240100000000 ] - [ -0.0006967100000000, -0.0008533300000000, -0.0011487100000000 ] - [ 0.0012909800000000, 0.0012037200000000, -0.0012605400000000 ] - [ 0.0017884800000000, 0.0016525300000000, -0.0013229300000000 ] - [ -0.0012225000000000, 0.0016893800000000, 0.0012553200000000 ] - [ -0.0011217300000000, 0.0012294500000000, 0.0011659400000000 ] - [ 0.0006188500000000, 0.0006361400000000, -0.0004107800000000 ] - [ 0.0003101900000000, 0.0001898900000000, 0.0002066800000000 ] - [ -0.0009988700000000, 0.0009691000000000, 0.0012422600000000 ] - [ -0.0011754200000000, 0.0012372000000000, 0.0003639200000000 ] - [ -0.0025572100000000, 0.0012825000000000, 0.0014555000000000 ] - [ -0.0013907200000000, 0.0007232400000000, 0.0009486100000000 ] - [ 0.0007792000000000, -0.0009662400000000, 0.0006172300000000 ] - [ 0.0008910100000000, -0.0007744000000000, 0.0009824200000000 ] - [ -0.0002666200000000, -0.0014580100000000, -0.0007613500000000 ] - [ -0.0016315900000000, -0.0006323600000000, -0.0009372000000000 ] - [ 0.0003700600000000, 0.0004459300000000, -0.0005162900000000 ] - [ 0.0006401400000000, 0.0008790100000000, -0.0009602500000000 ] - [ 0.0001151400000000, -0.0011337000000000, 0.0002723300000000 ] - [ 0.0012581900000000, -0.0022863100000000, 0.0012277600000000 ] - [ 0.0415632300000000, 0.0310934400000000, -0.0345041300000000 ] - [ -0.0010926600000000, -0.0005391200000000, -0.0005353600000000 ] - [ 0.0013448800000000, 0.0002822900000000, -0.0009334900000000 ] - [ 0.0011564500000000, 0.0005011700000000, -0.0004933800000000 ]- atom: 51 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001382900000000, -0.0000114500000000, -0.0002575100000000 ] - [ 0.0003268400000000, 0.0000466400000000, -0.0001279100000000 ] - [ -0.0001113400000000, 0.0005372000000000, 0.0007140100000000 ] - [ 0.0000028200000000, 0.0000248200000000, 0.0001052400000000 ] - [ 0.0001259200000000, 0.0004205700000000, -0.0000907400000000 ] - [ -0.0001377400000000, 0.0000185900000000, 0.0002085000000000 ] - [ 0.0001499800000000, 0.0000666800000000, -0.0001390200000000 ] - [ 0.0001873800000000, -0.0000595500000000, -0.0003856700000000 ] - [ -0.0000045800000000, 0.0000009100000000, 0.0000006500000000 ] - [ 0.0001157000000000, -0.0000684900000000, -0.0000199100000000 ] - [ 0.0000576200000000, -0.0000540000000000, 0.0000399800000000 ] - [ 0.0000259200000000, 0.0000068800000000, -0.0000714200000000 ] - [ -0.0002450000000000, -0.0005866400000000, -0.0004021000000000 ] - [ -0.0005351800000000, 0.0001567700000000, -0.0002778100000000 ] - [ -0.0027425300000000, 0.0030607400000000, 0.0034906900000000 ] - [ -0.0001941800000000, -0.0000181100000000, -0.0000776000000000 ] - [ 0.0000197500000000, -0.0003965300000000, -0.0002999600000000 ] - [ 0.0001005500000000, -0.0003025600000000, -0.0003572900000000 ] - [ -0.0008745800000000, 0.0006622200000000, 0.0002711200000000 ] - [ -0.0004304900000000, 0.0001319000000000, 0.0001952300000000 ] - [ 0.0010365800000000, 0.0003761700000000, 0.0000969400000000 ] - [ 0.0004203700000000, -0.0001174600000000, 0.0003298000000000 ] - [ 0.0001551700000000, 0.0003671300000000, -0.0001775900000000 ] - [ 0.0003257700000000, 0.0003417000000000, -0.0004775600000000 ] - [ 0.0001979600000000, -0.0003072500000000, -0.0003961200000000 ] - [ -0.0040197400000000, -0.0036236800000000, -0.0025996200000000 ] - [ -0.0001631200000000, 0.0005520000000000, 0.0002432300000000 ] - [ -0.0003082300000000, 0.0006043800000000, 0.0004079900000000 ] - [ -0.0002451200000000, -0.0001709500000000, -0.0002751000000000 ] - [ -0.0004211900000000, -0.0001444500000000, -0.0004038500000000 ] - [ -0.0047940500000000, -0.0030669300000000, -0.0014958000000000 ] - [ 0.0004836100000000, 0.0000511700000000, -0.0004281800000000 ] - [ -0.0000168900000000, 0.0002690200000000, -0.0000427500000000 ] - [ -0.0000621600000000, 0.0002967100000000, -0.0000479100000000 ] - [ 0.0002173300000000, 0.0002129300000000, 0.0001242300000000 ] - [ 0.0002533100000000, 0.0002104300000000, -0.0001096600000000 ] - [ 0.0004848700000000, -0.0002900300000000, -0.0001720600000000 ] - [ -0.0002764700000000, -0.0000370800000000, 0.0001167200000000 ] - [ -0.0005584700000000, -0.0008943300000000, 0.0004401700000000 ] - [ 0.0000011700000000, -0.0005448300000000, -0.0005100900000000 ] - [ 0.0001103500000000, 0.0002621700000000, -0.0000089200000000 ] - [ 0.0006685900000000, 0.0001553800000000, 0.0003836400000000 ] - [ -0.0000504500000000, -0.0001566600000000, 0.0000664700000000 ] - [ -0.0000034500000000, -0.0000779200000000, 0.0002762100000000 ] - [ 0.0003491500000000, 0.0000095500000000, -0.0000882500000000 ] - [ 0.0002826200000000, 0.0000065800000000, -0.0001864000000000 ] - [ -0.0018781700000000, -0.0001230000000000, 0.0002627900000000 ] - [ -0.0003270200000000, -0.0000840400000000, -0.0001364000000000 ] - [ 0.0012406800000000, -0.0011390100000000, 0.0012392000000000 ] - [ 0.0011861900000000, -0.0011166700000000, 0.0011382500000000 ] - [ 0.0569359700000000, 0.0400905500000000, -0.0375684500000000 ] - [ 0.0000425900000000, 0.0001789600000000, 0.0002264500000000 ] - [ 0.0000215600000000, -0.0003076700000000, -0.0001250500000000 ] - [ 0.0001302100000000, -0.0000770700000000, 0.0002023800000000 ] - [ 0.0000394900000000, -0.0001345400000000, -0.0002477900000000 ] - [ -0.0006143700000000, -0.0003326100000000, 0.0004086800000000 ] - [ 0.0001073100000000, 0.0001305100000000, 0.0000462100000000 ] - [ -0.0008021400000000, 0.0003368100000000, -0.0007481600000000 ] - [ 0.0004001600000000, 0.0000621600000000, 0.0001821500000000 ] - [ 0.0001714600000000, 0.0000557300000000, 0.0001536400000000 ] - [ -0.0005948100000000, 0.0003617700000000, -0.0005109900000000 ] - [ -0.0000816400000000, -0.0001162800000000, -0.0001074000000000 ] - [ 0.0001043100000000, -0.0000045800000000, -0.0002115700000000 ] - [ -0.0000443300000000, 0.0001444000000000, 0.0000456900000000 ] - [ -0.0008799200000000, 0.0011111200000000, 0.0012456200000000 ] - [ -0.0008922000000000, 0.0012306800000000, 0.0010238200000000 ] - [ 0.0011573300000000, 0.0008744200000000, -0.0017172800000000 ] - [ 0.0014648100000000, 0.0007629100000000, -0.0006313200000000 ] - [ -0.0014064100000000, -0.0009091300000000, -0.0012086800000000 ] - [ -0.0014428100000000, -0.0008117400000000, -0.0006638800000000 ] - [ 0.0008027900000000, -0.0011549800000000, 0.0011429800000000 ] - [ 0.0007511100000000, -0.0010591800000000, 0.0013023200000000 ] - [ 0.0008448000000000, 0.0036041500000000, 0.0047896300000000 ] - [ 0.0009368900000000, 0.0014457900000000, -0.0006634500000000 ] - [ -0.0007816900000000, -0.0013296600000000, -0.0009571200000000 ] - [ -0.0006987900000000, -0.0014407100000000, -0.0007352600000000 ] - [ 0.0008405200000000, -0.0006811700000000, 0.0014624900000000 ] - [ 0.0014032900000000, -0.0008072400000000, 0.0007197600000000 ] - [ -0.0015948400000000, 0.0003427000000000, -0.0007433600000000 ] - [ -0.0009001300000000, 0.0009065400000000, 0.0017785300000000 ] - [ -0.0003726300000000, 0.0002684500000000, 0.0000892000000000 ] - [ -0.0003836800000000, 0.0001840000000000, 0.0000241500000000 ] - [ 0.0001965100000000, 0.0000912400000000, -0.0000927000000000 ] - [ -0.0000330100000000, 0.0001645100000000, 0.0001339100000000 ] - [ -0.0055492300000000, -0.0054814500000000, 0.0029616100000000 ] - [ 0.0001708000000000, -0.0001586000000000, 0.0001967300000000 ] - [ 0.0001839100000000, 0.0003618200000000, -0.0001992500000000 ] - [ -0.0007885000000000, -0.0022530600000000, 0.0020720800000000 ] - [ 0.0095685100000000, -0.0026528700000000, -0.0022811400000000 ] - [ 0.0010088500000000, -0.0010725600000000, 0.0012557200000000 ] - [ -0.0002171200000000, -0.0002330300000000, 0.0000853700000000 ] - [ -0.0002558400000000, 0.0000756200000000, 0.0000801700000000 ] - [ -0.0002714400000000, -0.0001711800000000, -0.0001667300000000 ] - [ -0.0001357400000000, -0.0002195900000000, -0.0000555000000000 ] - [ -0.0024853000000000, 0.0009063900000000, -0.0003100200000000 ] - [ -0.0003281300000000, 0.0003944200000000, 0.0001513700000000 ] - [ -0.0003659900000000, -0.0000868800000000, -0.0001095700000000 ] - [ -0.0003136700000000, -0.0000925700000000, -0.0000843200000000 ] - [ -0.0014107400000000, -0.0016233300000000, -0.0013040800000000 ] - [ -0.0011758100000000, -0.0012788000000000, -0.0011347600000000 ] - [ 0.0005057500000000, 0.0007895000000000, -0.0011684000000000 ] - [ 0.0008957800000000, 0.0010069100000000, -0.0011399300000000 ] - [ -0.0006594900000000, 0.0006557600000000, 0.0013831100000000 ] - [ -0.0011369600000000, 0.0020559700000000, 0.0016532300000000 ] - [ -0.0014948900000000, -0.0012106400000000, -0.0012451200000000 ] - [ -0.0015416100000000, -0.0011972200000000, -0.0012237200000000 ] - [ 0.0009353300000000, 0.0008378900000000, -0.0011097900000000 ] - [ 0.0004197500000000, 0.0003751600000000, -0.0010439900000000 ] - [ -0.0007934600000000, 0.0005020800000000, 0.0011104100000000 ] - [ -0.0008678700000000, 0.0009306000000000, 0.0011925800000000 ] - [ -0.0001496500000000, -0.0006262000000000, 0.0005338900000000 ] - [ 0.0001728400000000, -0.0001390600000000, -0.0001032100000000 ] - [ -0.0002784200000000, 0.0012305300000000, 0.0003443300000000 ] - [ -0.0000965100000000, 0.0009557300000000, 0.0012453800000000 ] - [ 0.0003686700000000, -0.0000060800000000, 0.0001226900000000 ] - [ -0.0008069700000000, 0.0005540900000000, 0.0006387000000000 ] - [ 0.0014253400000000, -0.0003057400000000, 0.0009620400000000 ] - [ 0.0013068600000000, -0.0005025200000000, 0.0006043000000000 ] - [ -0.0010280600000000, -0.0007412100000000, -0.0008295700000000 ] - [ 0.0003474400000000, -0.0015680500000000, -0.0006562000000000 ] - [ 0.0009055800000000, 0.0017586000000000, -0.0010721400000000 ] - [ 0.0006523200000000, 0.0013224200000000, -0.0006338900000000 ] - [ 0.0011651700000000, -0.0010700600000000, 0.0013179100000000 ] - [ 0.0000203500000000, 0.0000930500000000, 0.0003688000000000 ] - [ -0.0437790300000000, -0.0317894400000000, 0.0322520800000000 ] - [ -0.0011061500000000, -0.0007355200000000, -0.0010496600000000 ] - [ 0.0008486600000000, 0.0009955600000000, -0.0006553900000000 ] - [ 0.0010426100000000, 0.0007750700000000, -0.0010890700000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001214600000000, 0.0000008300000000, -0.0001757400000000 ] - [ -0.0002039600000000, -0.0000050000000000, -0.0005279200000000 ] - [ -0.0001301900000000, -0.0010080500000000, -0.0004636200000000 ] - [ -0.0000295300000000, -0.0000328200000000, 0.0004303300000000 ] - [ -0.0004845700000000, -0.0008230800000000, 0.0010234600000000 ] - [ -0.0000031800000000, -0.0000247500000000, 0.0001344700000000 ] - [ -0.0001112800000000, 0.0000346700000000, -0.0002907400000000 ] - [ -0.0000969200000000, 0.0000374700000000, 0.0000659300000000 ] - [ 0.0000396500000000, -0.0000168300000000, 0.0000445500000000 ] - [ 0.0000150300000000, 0.0000148400000000, -0.0000212300000000 ] - [ 0.0000245900000000, -0.0000335900000000, -0.0000212300000000 ] - [ 0.0000066400000000, -0.0000105100000000, 0.0000603100000000 ] - [ 0.0001620300000000, 0.0009131300000000, 0.0004735200000000 ] - [ 0.0004723900000000, -0.0007572900000000, 0.0012333500000000 ] - [ -0.0016062300000000, 0.0048776800000000, 0.0017856200000000 ] - [ 0.0000903300000000, 0.0000052000000000, 0.0002258200000000 ] - [ -0.0002211000000000, -0.0004993700000000, -0.0003480400000000 ] - [ -0.0002342600000000, -0.0007489500000000, -0.0002355500000000 ] - [ 0.0002442900000000, -0.0008109600000000, 0.0004298900000000 ] - [ -0.0004848600000000, 0.0000607600000000, 0.0003670200000000 ] - [ -0.0001883500000000, -0.0008285600000000, 0.0005916300000000 ] - [ 0.0004781400000000, -0.0000847000000000, 0.0003089300000000 ] - [ 0.0000762700000000, 0.0005399200000000, -0.0003318600000000 ] - [ 0.0000184600000000, 0.0007697600000000, -0.0002029000000000 ] - [ -0.0000013600000000, -0.0006545600000000, 0.0012395800000000 ] - [ 0.0040388900000000, 0.0030667700000000, 0.0024804700000000 ] - [ -0.0000913300000000, 0.0002850700000000, 0.0003951500000000 ] - [ 0.0000306500000000, 0.0000722900000000, 0.0003635200000000 ] - [ -0.0002426500000000, -0.0001453300000000, -0.0006180900000000 ] - [ -0.0004063500000000, -0.0000966600000000, -0.0000591300000000 ] - [ 0.0024881000000000, 0.0017842300000000, 0.0002973500000000 ] - [ 0.0003770800000000, 0.0001677100000000, -0.0001594500000000 ] - [ 0.0000089100000000, 0.0002589700000000, -0.0001713100000000 ] - [ -0.0000444800000000, 0.0000643400000000, -0.0000661600000000 ] - [ 0.0002617500000000, -0.0001731900000000, -0.0000238600000000 ] - [ 0.0003017300000000, -0.0002644000000000, 0.0002897900000000 ] - [ -0.0011927100000000, 0.0004648400000000, 0.0003435700000000 ] - [ -0.0002733400000000, 0.0001595600000000, 0.0001683200000000 ] - [ 0.0009278900000000, 0.0003235000000000, 0.0001648300000000 ] - [ 0.0000069300000000, 0.0001947900000000, 0.0002149500000000 ] - [ -0.0000560400000000, 0.0003254200000000, 0.0002379800000000 ] - [ -0.0006685700000000, 0.0007608400000000, -0.0005134300000000 ] - [ -0.0000009000000000, -0.0004421100000000, 0.0001611100000000 ] - [ -0.0000997500000000, -0.0007307100000000, -0.0000975700000000 ] - [ 0.0002870600000000, -0.0002499500000000, -0.0001427400000000 ] - [ 0.0002847500000000, -0.0001055400000000, 0.0000424400000000 ] - [ -0.0026371000000000, 0.0039972500000000, -0.0007992000000000 ] - [ -0.0002291800000000, 0.0002087100000000, 0.0000097900000000 ] - [ 0.0009156000000000, -0.0007950500000000, 0.0011022600000000 ] - [ 0.0010228900000000, -0.0007577900000000, 0.0012239000000000 ] - [ -0.0407804200000000, -0.0845746000000000, 0.0494853300000000 ] - [ -0.0000335500000000, 0.0001887600000000, -0.0001955400000000 ] - [ 0.0001705300000000, 0.0013437000000000, 0.0007733000000000 ] - [ -0.0000398500000000, -0.0001820400000000, -0.0000577800000000 ] - [ -0.0003204200000000, 0.0000619500000000, 0.0000511600000000 ] - [ 0.0019756500000000, 0.0009562600000000, -0.0024599100000000 ] - [ 0.0003151600000000, -0.0001977000000000, -0.0002002900000000 ] - [ -0.0019724100000000, 0.0004492700000000, -0.0011689500000000 ] - [ -0.0000336200000000, -0.0000039100000000, -0.0002356000000000 ] - [ -0.0000373200000000, -0.0002230300000000, 0.0002545900000000 ] - [ 0.0005032400000000, -0.0005775500000000, 0.0003003000000000 ] - [ 0.0000256600000000, -0.0002875600000000, -0.0000501900000000 ] - [ -0.0001335900000000, 0.0004034800000000, 0.0001151700000000 ] - [ 0.0000248900000000, 0.0002677700000000, -0.0001475600000000 ] - [ -0.0007786000000000, 0.0014800600000000, 0.0006677300000000 ] - [ -0.0008320000000000, 0.0014259800000000, 0.0009987900000000 ] - [ 0.0009869200000000, 0.0010062900000000, -0.0005414500000000 ] - [ 0.0009945200000000, 0.0009243000000000, -0.0014958700000000 ] - [ -0.0012263000000000, -0.0005804000000000, -0.0005410600000000 ] - [ -0.0010530700000000, -0.0008515400000000, -0.0014302400000000 ] - [ 0.0008221300000000, -0.0014691900000000, 0.0007021200000000 ] - [ 0.0009015100000000, -0.0014199200000000, 0.0010205600000000 ] - [ 0.0002674800000000, -0.0086377800000000, -0.0063143000000000 ] - [ 0.0007972700000000, 0.0007233100000000, -0.0018818800000000 ] - [ -0.0008733000000000, -0.0012201600000000, -0.0007805700000000 ] - [ -0.0009236200000000, -0.0008714900000000, -0.0014968400000000 ] - [ 0.0016417800000000, -0.0010599900000000, 0.0008344200000000 ] - [ 0.0017137500000000, -0.0007675700000000, 0.0002134500000000 ] - [ -0.0011816100000000, 0.0009172400000000, 0.0030588800000000 ] - [ -0.0017017500000000, 0.0007451900000000, 0.0000080100000000 ] - [ -0.0001168500000000, -0.0002232000000000, -0.0002185200000000 ] - [ -0.0003687600000000, 0.0005887300000000, 0.0002184700000000 ] - [ 0.0001208600000000, 0.0006115500000000, 0.0001114800000000 ] - [ 0.0001552800000000, 0.0003612300000000, -0.0000439200000000 ] - [ 0.0073784400000000, 0.0021618600000000, 0.0018371000000000 ] - [ -0.0002729600000000, -0.0003725700000000, -0.0001348100000000 ] - [ 0.0003056700000000, -0.0005281500000000, 0.0000698700000000 ] - [ 0.0007079400000000, 0.0002867800000000, -0.0004057300000000 ] - [ -0.0002190300000000, 0.0072219900000000, -0.0035053500000000 ] - [ 0.0012035200000000, -0.0013929400000000, 0.0011758700000000 ] - [ -0.0002940300000000, 0.0003622600000000, -0.0000650000000000 ] - [ -0.0000944700000000, 0.0005197300000000, 0.0002243200000000 ] - [ 0.0001142800000000, -0.0002392100000000, 0.0000617700000000 ] - [ -0.0000940300000000, -0.0001204200000000, -0.0002199600000000 ] - [ 0.0009762700000000, -0.0003303400000000, 0.0001330900000000 ] - [ 0.0002999300000000, 0.0000242700000000, -0.0002894200000000 ] - [ 0.0000459400000000, 0.0001681700000000, 0.0002939700000000 ] - [ 0.0000229700000000, 0.0002138900000000, 0.0002823700000000 ] - [ -0.0005198100000000, -0.0005081900000000, -0.0010083400000000 ] - [ -0.0008018200000000, -0.0008551100000000, -0.0012750700000000 ] - [ 0.0011865600000000, 0.0009648600000000, -0.0011008300000000 ] - [ 0.0009970000000000, 0.0010405200000000, -0.0012789800000000 ] - [ -0.0016700900000000, 0.0013869500000000, 0.0007497600000000 ] - [ -0.0019410000000000, 0.0021577700000000, 0.0022682600000000 ] - [ -0.0008655600000000, -0.0009368500000000, -0.0011746000000000 ] - [ -0.0013478300000000, -0.0012165800000000, -0.0012677500000000 ] - [ 0.0012138700000000, 0.0011687100000000, -0.0013551900000000 ] - [ 0.0019846700000000, 0.0016151800000000, -0.0013872000000000 ] - [ -0.0014455300000000, 0.0023496200000000, 0.0014391300000000 ] - [ -0.0011596900000000, 0.0013174300000000, 0.0011766700000000 ] - [ 0.0006646600000000, 0.0008094200000000, -0.0005675600000000 ] - [ 0.0003502600000000, 0.0001191700000000, 0.0003539500000000 ] - [ -0.0008079700000000, 0.0010682200000000, 0.0011053200000000 ] - [ -0.0002414200000000, 0.0002046500000000, 0.0018363700000000 ] - [ -0.0017756400000000, 0.0011256400000000, 0.0008648000000000 ] - [ -0.0013255600000000, 0.0008706600000000, 0.0010156400000000 ] - [ 0.0008581700000000, -0.0010814500000000, 0.0006339600000000 ] - [ 0.0010411400000000, -0.0009201500000000, 0.0010546800000000 ] - [ -0.0001401800000000, -0.0016684000000000, -0.0004881800000000 ] - [ -0.0005142900000000, -0.0015874800000000, -0.0010540000000000 ] - [ 0.0003201200000000, 0.0003266100000000, -0.0004182700000000 ] - [ 0.0007492900000000, 0.0008367000000000, -0.0011771100000000 ] - [ 0.0001611600000000, -0.0010647300000000, 0.0007426300000000 ] - [ -0.0002298500000000, -0.0002564700000000, 0.0017709500000000 ] - [ 0.0325991600000000, 0.0665389200000000, -0.0489425300000000 ] - [ -0.0012389700000000, -0.0002027600000000, -0.0001452400000000 ] - [ 0.0009580200000000, -0.0005411600000000, -0.0017111800000000 ] - [ 0.0011306900000000, 0.0003667200000000, -0.0003115400000000 ]- atom: 51 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001195000000000, -0.0000018600000000, -0.0002892900000000 ] - [ 0.0002022300000000, 0.0000047800000000, 0.0000635800000000 ] - [ 0.0001305000000000, 0.0010172600000000, 0.0009235500000000 ] - [ 0.0000310100000000, 0.0000384800000000, 0.0000331900000000 ] - [ 0.0004887000000000, 0.0008222500000000, -0.0005577000000000 ] - [ 0.0000105300000000, 0.0000265300000000, 0.0003350700000000 ] - [ 0.0001113400000000, -0.0000386700000000, -0.0001722500000000 ] - [ 0.0000971400000000, -0.0000419000000000, -0.0005298300000000 ] - [ -0.0000409400000000, 0.0000228600000000, -0.0000386100000000 ] - [ -0.0000150600000000, -0.0000098800000000, 0.0000300900000000 ] - [ -0.0000274100000000, 0.0000337900000000, 0.0000072300000000 ] - [ -0.0000133000000000, 0.0000095200000000, -0.0000695000000000 ] - [ -0.0001648200000000, -0.0009161900000000, -0.0004810600000000 ] - [ -0.0004755000000000, 0.0007535100000000, -0.0012445700000000 ] - [ 0.0017358100000000, -0.0050850900000000, -0.0019510500000000 ] - [ -0.0000891700000000, -0.0000047800000000, -0.0002139200000000 ] - [ 0.0000030000000000, -0.0003907600000000, -0.0003070500000000 ] - [ 0.0000188500000000, -0.0001365300000000, -0.0004177500000000 ] - [ -0.0011259100000000, 0.0010288100000000, 0.0002200400000000 ] - [ -0.0003997400000000, 0.0001607400000000, 0.0002861700000000 ] - [ 0.0010703600000000, 0.0006178100000000, 0.0000559500000000 ] - [ 0.0004045000000000, -0.0001269100000000, 0.0003476300000000 ] - [ 0.0001366900000000, 0.0003449900000000, -0.0003238100000000 ] - [ 0.0001976400000000, 0.0001156600000000, -0.0004503900000000 ] - [ 0.0002199400000000, -0.0002299600000000, -0.0005875600000000 ] - [ -0.0037661500000000, -0.0039541400000000, -0.0017661400000000 ] - [ -0.0001206900000000, 0.0006009600000000, 0.0002582000000000 ] - [ -0.0002423200000000, 0.0008160200000000, 0.0002894500000000 ] - [ -0.0006431300000000, -0.0000725500000000, -0.0000323100000000 ] - [ -0.0004782600000000, -0.0001243400000000, -0.0005911300000000 ] - [ -0.0017249500000000, -0.0016193900000000, -0.0009679000000000 ] - [ 0.0005058000000000, 0.0000450300000000, -0.0004917600000000 ] - [ -0.0000738100000000, 0.0003030900000000, -0.0000064300000000 ] - [ -0.0000198400000000, 0.0005026600000000, -0.0001102700000000 ] - [ 0.0003018000000000, 0.0002398700000000, 0.0002014500000000 ] - [ 0.0002615100000000, 0.0003326300000000, -0.0001145000000000 ] - [ 0.0006293400000000, -0.0005310200000000, -0.0001700100000000 ] - [ -0.0002898400000000, -0.0002291800000000, 0.0000074300000000 ] - [ -0.0008637400000000, -0.0008854100000000, -0.0003513500000000 ] - [ 0.0000559700000000, -0.0007624600000000, -0.0003893200000000 ] - [ 0.0001189700000000, 0.0002392700000000, -0.0000579900000000 ] - [ 0.0007347200000000, -0.0002010700000000, 0.0006929000000000 ] - [ -0.0000649800000000, -0.0001210000000000, 0.0000167000000000 ] - [ 0.0000324200000000, 0.0001707700000000, 0.0002742300000000 ] - [ 0.0002764500000000, 0.0001847700000000, -0.0000354000000000 ] - [ 0.0002788200000000, 0.0000384100000000, -0.0002185400000000 ] - [ 0.0019658100000000, -0.0038782100000000, 0.0006337600000000 ] - [ -0.0003332300000000, -0.0001419200000000, -0.0001852400000000 ] - [ 0.0012627000000000, -0.0012096400000000, 0.0012589900000000 ] - [ 0.0011936300000000, -0.0012781400000000, 0.0011437400000000 ] - [ 0.0396326300000000, 0.0840034700000000, -0.0474176400000000 ] - [ -0.0000095600000000, 0.0001334400000000, 0.0003489800000000 ] - [ -0.0001214100000000, -0.0016677700000000, -0.0006137100000000 ] - [ 0.0001015300000000, -0.0001149900000000, 0.0002361000000000 ] - [ -0.0000307800000000, -0.0000857800000000, -0.0001751400000000 ] - [ -0.0023297300000000, -0.0009942800000000, 0.0023376500000000 ] - [ 0.0000278500000000, 0.0002284500000000, 0.0000689800000000 ] - [ 0.0023280300000000, -0.0004225100000000, 0.0010497000000000 ] - [ 0.0003948100000000, -0.0000154800000000, 0.0003529100000000 ] - [ 0.0003895800000000, 0.0001994600000000, -0.0001313100000000 ] - [ -0.0005453400000000, 0.0002509800000000, -0.0004498400000000 ] - [ -0.0000747600000000, -0.0000253700000000, -0.0001118200000000 ] - [ 0.0001832600000000, -0.0000918900000000, -0.0002782500000000 ] - [ 0.0000412200000000, 0.0000233400000000, -0.0000391000000000 ] - [ -0.0008794300000000, 0.0010354900000000, 0.0013633900000000 ] - [ -0.0008219200000000, 0.0011026200000000, 0.0010105100000000 ] - [ 0.0015788000000000, 0.0006398900000000, -0.0013938100000000 ] - [ 0.0015825000000000, 0.0007187200000000, -0.0004276400000000 ] - [ -0.0013412000000000, -0.0010658500000000, -0.0014007000000000 ] - [ -0.0014821700000000, -0.0008022700000000, -0.0005696000000000 ] - [ 0.0008323800000000, -0.0010634600000000, 0.0012941500000000 ] - [ 0.0007506100000000, -0.0011226600000000, 0.0009607300000000 ] - [ 0.0013475800000000, 0.0110946900000000, 0.0043533500000000 ] - [ 0.0008545400000000, 0.0018174800000000, -0.0001088100000000 ] - [ -0.0007800600000000, -0.0013150200000000, -0.0012180700000000 ] - [ -0.0007344000000000, -0.0016469900000000, -0.0005314500000000 ] - [ 0.0009231500000000, -0.0005842200000000, 0.0011108900000000 ] - [ 0.0008561400000000, -0.0008761800000000, 0.0017201600000000 ] - [ -0.0013982100000000, 0.0007279100000000, -0.0011394400000000 ] - [ -0.0008573600000000, 0.0009022000000000, 0.0019471400000000 ] - [ -0.0003599300000000, 0.0002583000000000, 0.0001053000000000 ] - [ -0.0001114200000000, -0.0005430400000000, -0.0003269900000000 ] - [ -0.0001301700000000, -0.0001479500000000, 0.0000228100000000 ] - [ -0.0001857500000000, 0.0000948100000000, 0.0001829500000000 ] - [ -0.0073834800000000, -0.0026387200000000, -0.0017079300000000 ] - [ 0.0002672600000000, -0.0000945500000000, 0.0002608900000000 ] - [ 0.0001764200000000, 0.0004854700000000, -0.0001769800000000 ] - [ -0.0002371700000000, -0.0003079700000000, 0.0002874600000000 ] - [ 0.0022438500000000, -0.0093430700000000, 0.0057994800000000 ] - [ 0.0008025700000000, -0.0007900700000000, 0.0011854000000000 ] - [ -0.0001908100000000, -0.0004227100000000, 0.0001659300000000 ] - [ -0.0003829300000000, -0.0005672700000000, -0.0001156000000000 ] - [ -0.0001233400000000, -0.0002228800000000, -0.0001932700000000 ] - [ 0.0000588700000000, -0.0003322000000000, 0.0000751900000000 ] - [ -0.0009689500000000, 0.0008001200000000, -0.0002551600000000 ] - [ -0.0002964000000000, 0.0004427100000000, 0.0001592700000000 ] - [ -0.0003601300000000, -0.0001192000000000, -0.0001345100000000 ] - [ -0.0003726600000000, -0.0001882800000000, -0.0001572600000000 ] - [ -0.0014828900000000, -0.0016671400000000, -0.0013515600000000 ] - [ -0.0011799500000000, -0.0012963000000000, -0.0010833900000000 ] - [ 0.0008270500000000, 0.0012271600000000, -0.0012636600000000 ] - [ 0.0010068500000000, 0.0011387500000000, -0.0010828500000000 ] - [ -0.0005620700000000, 0.0006583800000000, 0.0016215900000000 ] - [ -0.0002509400000000, -0.0001490500000000, 0.0000939300000000 ] - [ -0.0013461600000000, -0.0010919200000000, -0.0011918300000000 ] - [ -0.0008741400000000, -0.0008242400000000, -0.0011015900000000 ] - [ 0.0010083200000000, 0.0008705400000000, -0.0010135700000000 ] - [ 0.0002223700000000, 0.0004112700000000, -0.0009797500000000 ] - [ -0.0005537300000000, -0.0001767500000000, 0.0009232100000000 ] - [ -0.0008269000000000, 0.0008389000000000, 0.0011800200000000 ] - [ -0.0002024600000000, -0.0008204100000000, 0.0007001400000000 ] - [ 0.0001272400000000, -0.0000811200000000, -0.0002459600000000 ] - [ -0.0004729400000000, 0.0011293600000000, 0.0004879300000000 ] - [ -0.0010437800000000, 0.0019999400000000, -0.0002436900000000 ] - [ -0.0004322100000000, 0.0001579900000000, 0.0007275300000000 ] - [ -0.0008736100000000, 0.0004026700000000, 0.0005726700000000 ] - [ 0.0013438700000000, -0.0001917100000000, 0.0009437600000000 ] - [ 0.0011544100000000, -0.0003532900000000, 0.0005347100000000 ] - [ -0.0011451900000000, -0.0005287600000000, -0.0011032500000000 ] - [ -0.0007988500000000, -0.0005963800000000, -0.0005396300000000 ] - [ 0.0009508000000000, 0.0018786700000000, -0.0011685700000000 ] - [ 0.0005408300000000, 0.0013654500000000, -0.0004144600000000 ] - [ 0.0011227300000000, -0.0011372600000000, 0.0008528700000000 ] - [ 0.0015124900000000, -0.0019512900000000, -0.0001697400000000 ] - [ -0.0336108600000000, -0.0667012000000000, 0.0456160700000000 ] - [ -0.0009588700000000, -0.0010723200000000, -0.0014404200000000 ] - [ 0.0012429800000000, 0.0018249400000000, 0.0001273700000000 ] - [ 0.0010686400000000, 0.0009087600000000, -0.0012699000000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000282700000000, 0.0000019700000000, -0.0004038900000000 ] - [ 0.0002323900000000, 0.0000101200000000, 0.0001299300000000 ] - [ -0.0002000300000000, 0.0006152100000000, 0.0011887200000000 ] - [ 0.0000017500000000, -0.0000249900000000, -0.0000449700000000 ] - [ 0.0002865200000000, 0.0006686600000000, -0.0004085900000000 ] - [ -0.0002821300000000, -0.0000482100000000, 0.0001562000000000 ] - [ 0.0000325800000000, -0.0000273500000000, -0.0001106500000000 ] - [ 0.0001156200000000, -0.0000351700000000, -0.0005361100000000 ] - [ -0.0000205200000000, 0.0000270300000000, -0.0000590700000000 ] - [ 0.0002401600000000, -0.0000186500000000, 0.0000467600000000 ] - [ 0.0001364300000000, 0.0000487100000000, 0.0001297500000000 ] - [ 0.0000373600000000, -0.0000025200000000, -0.0001456200000000 ] - [ -0.0000141300000000, -0.0008229700000000, -0.0005846600000000 ] - [ -0.0006162400000000, 0.0013604700000000, -0.0013236500000000 ] - [ -0.0030344100000000, 0.0044243600000000, 0.0048851100000000 ] - [ -0.0000691000000000, 0.0000781000000000, -0.0002752000000000 ] - [ -0.0000422200000000, -0.0004693800000000, -0.0002898500000000 ] - [ 0.0000469400000000, -0.0001628100000000, -0.0004106000000000 ] - [ -0.0011106100000000, 0.0008800000000000, 0.0004407000000000 ] - [ -0.0003765400000000, 0.0000868300000000, 0.0000542500000000 ] - [ 0.0011054500000000, 0.0005280100000000, 0.0000425700000000 ] - [ 0.0003790900000000, -0.0001606800000000, 0.0003224100000000 ] - [ 0.0000734300000000, 0.0004212200000000, -0.0003134200000000 ] - [ 0.0003182200000000, 0.0002483500000000, -0.0004174300000000 ] - [ 0.0001959200000000, -0.0002401100000000, -0.0009011800000000 ] - [ 0.0012919700000000, 0.0004277700000000, 0.0040197000000000 ] - [ -0.0000988500000000, 0.0005092300000000, 0.0001849600000000 ] - [ -0.0003711200000000, 0.0006411500000000, 0.0004721000000000 ] - [ -0.0004422100000000, -0.0001179700000000, 0.0000208000000000 ] - [ -0.0004810800000000, -0.0001196900000000, -0.0006523900000000 ] - [ 0.0032888500000000, 0.0021359900000000, 0.0003810000000000 ] - [ 0.0005338500000000, 0.0000934200000000, -0.0006604000000000 ] - [ -0.0000162100000000, 0.0002902600000000, -0.0000194200000000 ] - [ -0.0000257300000000, 0.0004827600000000, -0.0001050500000000 ] - [ 0.0002239900000000, 0.0000275300000000, 0.0002278400000000 ] - [ 0.0002720900000000, 0.0002179500000000, -0.0002115100000000 ] - [ 0.0007324200000000, -0.0004083100000000, -0.0001448200000000 ] - [ -0.0003645800000000, -0.0002000100000000, 0.0000301900000000 ] - [ -0.0010547200000000, -0.0003745300000000, -0.0008716200000000 ] - [ 0.0003155200000000, -0.0006033500000000, -0.0008863000000000 ] - [ 0.0001125300000000, 0.0002562500000000, -0.0001319100000000 ] - [ 0.0008498400000000, -0.0001818100000000, 0.0008326500000000 ] - [ -0.0000798800000000, -0.0002404900000000, -0.0000614600000000 ] - [ 0.0000490700000000, -0.0000879800000000, 0.0004160800000000 ] - [ 0.0003703700000000, 0.0001303400000000, 0.0000284300000000 ] - [ 0.0002793300000000, 0.0000416300000000, -0.0002657600000000 ] - [ 0.0004578000000000, -0.0015665100000000, 0.0011435000000000 ] - [ -0.0002610600000000, -0.0000662900000000, -0.0003122800000000 ] - [ 0.0013556100000000, -0.0012440100000000, 0.0012996800000000 ] - [ 0.0012790900000000, -0.0012090100000000, 0.0011049500000000 ] - [ 0.0371446800000000, 0.0476904100000000, -0.0819407600000000 ] - [ -0.0001789000000000, -0.0001140100000000, 0.0006326400000000 ] - [ -0.0001760500000000, -0.0008495300000000, -0.0005035700000000 ] - [ 0.0001425900000000, -0.0000011100000000, 0.0003822600000000 ] - [ -0.0003143000000000, 0.0000935300000000, 0.0001865700000000 ] - [ -0.0012810000000000, -0.0006996000000000, 0.0004890700000000 ] - [ 0.0000616800000000, 0.0001968000000000, 0.0001802100000000 ] - [ 0.0025757200000000, -0.0004598000000000, 0.0004955700000000 ] - [ 0.0003755000000000, -0.0001020000000000, 0.0003823200000000 ] - [ -0.0001284100000000, -0.0001512400000000, 0.0003977100000000 ] - [ -0.0004563900000000, 0.0002109400000000, -0.0003872600000000 ] - [ -0.0000654100000000, -0.0001193100000000, -0.0000222900000000 ] - [ 0.0001520800000000, -0.0000403000000000, -0.0003444600000000 ] - [ -0.0001010100000000, 0.0002030300000000, 0.0001555800000000 ] - [ -0.0008982300000000, 0.0010040400000000, 0.0015094000000000 ] - [ -0.0008753800000000, 0.0013684200000000, 0.0006660400000000 ] - [ 0.0006972300000000, 0.0009603900000000, -0.0024464400000000 ] - [ 0.0016017700000000, 0.0007173500000000, -0.0003205300000000 ] - [ -0.0012823200000000, -0.0010883500000000, -0.0015598600000000 ] - [ -0.0015335000000000, -0.0007648400000000, -0.0004288000000000 ] - [ 0.0008670700000000, -0.0010194400000000, 0.0014650300000000 ] - [ 0.0006192600000000, -0.0013850500000000, 0.0005688900000000 ] - [ -0.0027091100000000, 0.0003457600000000, 0.0088891400000000 ] - [ 0.0009296600000000, 0.0019802300000000, 0.0007378800000000 ] - [ -0.0008353400000000, -0.0011409800000000, -0.0012773000000000 ] - [ -0.0006755000000000, -0.0016425300000000, -0.0003944600000000 ] - [ 0.0008716000000000, -0.0006586100000000, 0.0013560300000000 ] - [ 0.0008233000000000, -0.0009205500000000, 0.0017526900000000 ] - [ -0.0009811900000000, 0.0011262700000000, 0.0011740700000000 ] - [ -0.0009445400000000, 0.0008654800000000, 0.0018768200000000 ] - [ -0.0003775800000000, 0.0003322300000000, 0.0001398200000000 ] - [ -0.0001445400000000, -0.0004961800000000, -0.0002941300000000 ] - [ 0.0002268100000000, 0.0000902500000000, -0.0001870000000000 ] - [ -0.0001717000000000, 0.0001496100000000, 0.0002702100000000 ] - [ -0.0071405600000000, -0.0004685100000000, -0.0079754800000000 ] - [ 0.0004813100000000, -0.0000297300000000, 0.0003753400000000 ] - [ 0.0003487000000000, -0.0000577300000000, 0.0000845900000000 ] - [ -0.0008591300000000, -0.0016029500000000, 0.0010792500000000 ] - [ 0.0057079300000000, -0.0073108000000000, 0.0013767600000000 ] - [ 0.0008613800000000, -0.0008434900000000, 0.0012612900000000 ] - [ -0.0001838000000000, -0.0002772800000000, 0.0001594700000000 ] - [ -0.0002408400000000, 0.0003464500000000, 0.0001595800000000 ] - [ -0.0002360400000000, -0.0001736300000000, -0.0002717200000000 ] - [ 0.0000439000000000, -0.0003270400000000, 0.0000872800000000 ] - [ -0.0003551100000000, 0.0004745800000000, -0.0004153400000000 ] - [ -0.0003963000000000, 0.0003909500000000, 0.0002742100000000 ] - [ -0.0003824800000000, -0.0001271300000000, -0.0001318900000000 ] - [ -0.0003793500000000, -0.0001662500000000, -0.0001397300000000 ] - [ -0.0012504500000000, -0.0013890300000000, -0.0013932000000000 ] - [ -0.0010829400000000, -0.0011712800000000, -0.0010265000000000 ] - [ 0.0007815700000000, 0.0012190500000000, -0.0012786400000000 ] - [ 0.0009662300000000, 0.0010593300000000, -0.0010428300000000 ] - [ -0.0006307200000000, 0.0006133900000000, 0.0015029300000000 ] - [ -0.0026258400000000, 0.0040965400000000, 0.0021867100000000 ] - [ -0.0013313500000000, -0.0011184400000000, -0.0011832500000000 ] - [ -0.0009902400000000, -0.0008616800000000, -0.0011480800000000 ] - [ 0.0013752700000000, 0.0012227700000000, -0.0011628900000000 ] - [ 0.0002586800000000, 0.0003184800000000, -0.0009951200000000 ] - [ -0.0007179400000000, 0.0000359200000000, 0.0009915600000000 ] - [ -0.0008248200000000, 0.0009046400000000, 0.0012247200000000 ] - [ -0.0003659400000000, -0.0010162900000000, 0.0007209000000000 ] - [ 0.0002641600000000, 0.0000248800000000, -0.0003288700000000 ] - [ -0.0003750400000000, 0.0011023400000000, 0.0003373700000000 ] - [ -0.0007065200000000, 0.0018596000000000, -0.0002523400000000 ] - [ -0.0007322100000000, 0.0004537600000000, 0.0011120800000000 ] - [ -0.0008435400000000, 0.0004046100000000, 0.0003998000000000 ] - [ 0.0012276900000000, -0.0004598900000000, 0.0012189000000000 ] - [ 0.0011850100000000, -0.0005204100000000, 0.0003427300000000 ] - [ -0.0010798500000000, -0.0006220800000000, -0.0011937000000000 ] - [ 0.0015844600000000, -0.0021192500000000, -0.0003833900000000 ] - [ 0.0009346600000000, 0.0019808600000000, -0.0013271100000000 ] - [ 0.0004775300000000, 0.0012797000000000, -0.0003167700000000 ] - [ 0.0002963700000000, -0.0013364900000000, 0.0001055100000000 ] - [ 0.0004942300000000, -0.0005580700000000, 0.0002036300000000 ] - [ -0.0331100800000000, -0.0481194100000000, 0.0695630300000000 ] - [ -0.0009480100000000, -0.0011640100000000, -0.0019449600000000 ] - [ 0.0008356400000000, 0.0012908300000000, -0.0000349200000000 ] - [ 0.0010246700000000, 0.0008603300000000, -0.0014324800000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000342700000000, -0.0000029600000000, -0.0000649100000000 ] - [ -0.0002349900000000, -0.0000110600000000, -0.0005930700000000 ] - [ 0.0001985100000000, -0.0006113900000000, -0.0007235600000000 ] - [ -0.0000004200000000, 0.0000290000000000, 0.0005066700000000 ] - [ -0.0002794000000000, -0.0006688400000000, 0.0008708800000000 ] - [ 0.0002848300000000, 0.0000481700000000, 0.0003093400000000 ] - [ -0.0000347200000000, 0.0000234100000000, -0.0003504500000000 ] - [ -0.0001155500000000, 0.0000304500000000, 0.0000713400000000 ] - [ 0.0000192600000000, -0.0000230400000000, 0.0000635600000000 ] - [ -0.0002365600000000, 0.0000226700000000, -0.0000371700000000 ] - [ -0.0001365000000000, -0.0000486300000000, -0.0001410900000000 ] - [ -0.0000430900000000, 0.0000006700000000, 0.0001347000000000 ] - [ 0.0000152400000000, 0.0008220800000000, 0.0005756600000000 ] - [ 0.0006123500000000, -0.0013566400000000, 0.0013145700000000 ] - [ 0.0031021400000000, -0.0045484300000000, -0.0049026000000000 ] - [ 0.0000709300000000, -0.0000764000000000, 0.0002848200000000 ] - [ -0.0001771300000000, -0.0004225100000000, -0.0003652800000000 ] - [ -0.0002625700000000, -0.0007228300000000, -0.0002427500000000 ] - [ 0.0002249500000000, -0.0006643900000000, 0.0002131300000000 ] - [ -0.0005078700000000, 0.0001324400000000, 0.0005952600000000 ] - [ -0.0002222600000000, -0.0007380200000000, 0.0006058400000000 ] - [ 0.0005045600000000, -0.0000519200000000, 0.0003322400000000 ] - [ 0.0001372600000000, 0.0004658700000000, -0.0003445300000000 ] - [ -0.0001005100000000, 0.0006394300000000, -0.0002351500000000 ] - [ 0.0000222600000000, -0.0006445600000000, 0.0015573600000000 ] - [ -0.0009508200000000, -0.0012190100000000, -0.0032491900000000 ] - [ -0.0001116500000000, 0.0003740400000000, 0.0004672200000000 ] - [ 0.0001553400000000, 0.0002449000000000, 0.0001852300000000 ] - [ -0.0004394800000000, -0.0001015000000000, -0.0006690600000000 ] - [ -0.0004022900000000, -0.0000996400000000, -0.0000001000000000 ] - [ -0.0024007700000000, -0.0019238400000000, -0.0009967100000000 ] - [ 0.0003484500000000, 0.0001205800000000, 0.0000024600000000 ] - [ -0.0000474400000000, 0.0002724500000000, -0.0001590500000000 ] - [ -0.0000387600000000, 0.0000834800000000, -0.0000721300000000 ] - [ 0.0003378200000000, 0.0000337300000000, -0.0000482700000000 ] - [ 0.0002913900000000, -0.0001522800000000, 0.0003851000000000 ] - [ -0.0012959700000000, 0.0003426400000000, 0.0003175200000000 ] - [ -0.0001991300000000, 0.0001308600000000, 0.0001456700000000 ] - [ 0.0011192500000000, -0.0001809900000000, 0.0006840800000000 ] - [ -0.0002478000000000, 0.0000378300000000, 0.0007029900000000 ] - [ -0.0000498400000000, 0.0003082800000000, 0.0003114500000000 ] - [ -0.0007876500000000, 0.0007419800000000, -0.0006544600000000 ] - [ 0.0000140200000000, -0.0003257300000000, 0.0002368600000000 ] - [ -0.0001148900000000, -0.0004753000000000, -0.0002355100000000 ] - [ 0.0001961100000000, -0.0001963700000000, -0.0002045200000000 ] - [ 0.0002841100000000, -0.0001093800000000, 0.0000892300000000 ] - [ -0.0010259800000000, 0.0016403900000000, -0.0013056600000000 ] - [ -0.0003009900000000, 0.0001340800000000, 0.0001332100000000 ] - [ 0.0008270200000000, -0.0007642600000000, 0.0010635500000000 ] - [ 0.0009349000000000, -0.0008225200000000, 0.0012609300000000 ] - [ -0.0387319400000000, -0.0492189200000000, 0.0832721500000000 ] - [ 0.0001329400000000, 0.0004318000000000, -0.0004755200000000 ] - [ 0.0002246600000000, 0.0005394400000000, 0.0006639200000000 ] - [ -0.0000781900000000, -0.0002896100000000, -0.0001974800000000 ] - [ -0.0000384000000000, -0.0001164700000000, -0.0003069300000000 ] - [ 0.0009416200000000, 0.0006621100000000, -0.0006366200000000 ] - [ 0.0002842000000000, -0.0001701500000000, -0.0003078700000000 ] - [ -0.0022131900000000, 0.0004772400000000, -0.0006232400000000 ] - [ -0.0000172000000000, 0.0000799000000000, -0.0002648000000000 ] - [ 0.0004663800000000, 0.0001168700000000, -0.0002611700000000 ] - [ 0.0004125100000000, -0.0005368000000000, 0.0002356800000000 ] - [ 0.0000076100000000, -0.0001819800000000, -0.0001505100000000 ] - [ -0.0001024800000000, 0.0003526600000000, 0.0001801500000000 ] - [ 0.0001644400000000, 0.0000910400000000, -0.0003376700000000 ] - [ -0.0007600700000000, 0.0015091500000000, 0.0005257000000000 ] - [ -0.0007792600000000, 0.0011635800000000, 0.0013365000000000 ] - [ 0.0018563700000000, 0.0006865200000000, 0.0004782300000000 ] - [ 0.0009728800000000, 0.0009252900000000, -0.0016057400000000 ] - [ -0.0012797600000000, -0.0005591500000000, -0.0003917400000000 ] - [ -0.0010059100000000, -0.0008874500000000, -0.0015607700000000 ] - [ 0.0007913700000000, -0.0015001300000000, 0.0005564300000000 ] - [ 0.0010319200000000, -0.0011601500000000, 0.0014072100000000 ] - [ 0.0044311500000000, 0.0022236500000000, -0.0110036300000000 ] - [ 0.0007223800000000, 0.0005654400000000, -0.0027080900000000 ] - [ -0.0008194400000000, -0.0013881300000000, -0.0007258200000000 ] - [ -0.0009818500000000, -0.0008728200000000, -0.0016361200000000 ] - [ 0.0016882400000000, -0.0009866200000000, 0.0005969400000000 ] - [ 0.0017409500000000, -0.0007248700000000, 0.0001891500000000 ] - [ -0.0015573800000000, 0.0005360800000000, 0.0008072600000000 ] - [ -0.0016104300000000, 0.0007829200000000, 0.0000863400000000 ] - [ -0.0000995100000000, -0.0002953700000000, -0.0002517300000000 ] - [ -0.0003342000000000, 0.0005353400000000, 0.0001828500000000 ] - [ -0.0002304300000000, 0.0003763300000000, 0.0003171600000000 ] - [ 0.0001344700000000, 0.0003057700000000, -0.0001266000000000 ] - [ 0.0071292700000000, -0.0000546800000000, 0.0081692600000000 ] - [ -0.0004854100000000, -0.0004374000000000, -0.0002484200000000 ] - [ 0.0001352200000000, 0.0000076500000000, -0.0001895800000000 ] - [ 0.0013260500000000, 0.0015785800000000, -0.0012039300000000 ] - [ -0.0037281600000000, 0.0051127600000000, 0.0010086800000000 ] - [ 0.0011469400000000, -0.0013429300000000, 0.0011018100000000 ] - [ -0.0002986000000000, 0.0002243900000000, -0.0000550000000000 ] - [ -0.0002333000000000, -0.0003709700000000, -0.0000444900000000 ] - [ 0.0002250300000000, -0.0002879400000000, 0.0001383700000000 ] - [ -0.0000786800000000, -0.0001260500000000, -0.0002312900000000 ] - [ 0.0003795300000000, -0.0000111500000000, 0.0002870400000000 ] - [ 0.0004174800000000, 0.0000686400000000, -0.0004102700000000 ] - [ 0.0000635500000000, 0.0001727800000000, 0.0002866000000000 ] - [ 0.0000338800000000, 0.0001944400000000, 0.0002681300000000 ] - [ -0.0007490300000000, -0.0007832000000000, -0.0009683200000000 ] - [ -0.0008960300000000, -0.0009770600000000, -0.0013302700000000 ] - [ 0.0012325900000000, 0.0009719800000000, -0.0010871100000000 ] - [ 0.0010243700000000, 0.0011021900000000, -0.0013151500000000 ] - [ -0.0015991400000000, 0.0014294300000000, 0.0008710600000000 ] - [ 0.0004074700000000, -0.0020543800000000, 0.0001810800000000 ] - [ -0.0008816600000000, -0.0009123000000000, -0.0011837300000000 ] - [ -0.0012273700000000, -0.0011744500000000, -0.0012228000000000 ] - [ 0.0008508300000000, 0.0008177100000000, -0.0012056200000000 ] - [ 0.0019400400000000, 0.0017013000000000, -0.0013703800000000 ] - [ -0.0012848400000000, 0.0021421900000000, 0.0013708200000000 ] - [ -0.0011589400000000, 0.0012492500000000, 0.0011320200000000 ] - [ 0.0008335500000000, 0.0010154500000000, -0.0005911000000000 ] - [ 0.0002163500000000, 0.0000145100000000, 0.0004380200000000 ] - [ -0.0009080200000000, 0.0010979200000000, 0.0012524100000000 ] - [ -0.0005802100000000, 0.0003436900000000, 0.0018472500000000 ] - [ -0.0014845900000000, 0.0008357400000000, 0.0004923300000000 ] - [ -0.0013558300000000, 0.0008684200000000, 0.0011876800000000 ] - [ 0.0009726400000000, -0.0008202400000000, 0.0003697500000000 ] - [ 0.0010101500000000, -0.0007593900000000, 0.0012463100000000 ] - [ -0.0002095400000000, -0.0015780200000000, -0.0004019800000000 ] - [ -0.0028561500000000, -0.0000875000000000, -0.0012086300000000 ] - [ 0.0003416800000000, 0.0002222600000000, -0.0002614000000000 ] - [ 0.0008096200000000, 0.0009197400000000, -0.0012699800000000 ] - [ 0.0009693000000000, -0.0008622700000000, 0.0014585200000000 ] - [ 0.0007932400000000, -0.0016456000000000, 0.0014032600000000 ] - [ 0.0322056600000000, 0.0487207000000000, -0.0724360200000000 ] - [ -0.0012484500000000, -0.0001165200000000, 0.0003436000000000 ] - [ 0.0013590200000000, -0.0000149800000000, -0.0015510600000000 ] - [ 0.0011745800000000, 0.0004158300000000, -0.0001567300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002504000000000, 0.0000170100000000, -0.0004017200000000 ] - [ 0.0000534600000000, -0.0000181900000000, -0.0001857700000000 ] - [ -0.0000216600000000, -0.0000074300000000, 0.0002679300000000 ] - [ -0.0001788000000000, -0.0000552800000000, 0.0001783300000000 ] - [ -0.0002685600000000, -0.0000131400000000, 0.0002443500000000 ] - [ -0.0000303100000000, 0.0000029200000000, 0.0002239600000000 ] - [ 0.0001009400000000, -0.0000427700000000, -0.0001806300000000 ] - [ 0.0003220000000000, -0.0000730000000000, -0.0000246300000000 ] - [ 0.0000712200000000, -0.0005207000000000, 0.0003245800000000 ] - [ 0.0000510000000000, 0.0000768300000000, 0.0000707000000000 ] - [ 0.0000734900000000, 0.0000059900000000, 0.0000448500000000 ] - [ 0.0004678300000000, -0.0004708700000000, -0.0004927000000000 ] - [ -0.0001796700000000, -0.0000309000000000, -0.0000253000000000 ] - [ -0.0000441000000000, -0.0000082200000000, 0.0000077600000000 ] - [ -0.0000983300000000, 0.0000042200000000, 0.0000441800000000 ] - [ -0.0000607300000000, -0.0000180700000000, -0.0000241400000000 ] - [ 0.0003075000000000, -0.0007289800000000, -0.0012481300000000 ] - [ 0.0001668700000000, -0.0006555800000000, -0.0001854400000000 ] - [ -0.0004567400000000, 0.0001029100000000, 0.0002327600000000 ] - [ -0.0006845200000000, 0.0002495000000000, 0.0003747400000000 ] - [ 0.0004266300000000, -0.0001364200000000, 0.0005335900000000 ] - [ 0.0003710000000000, -0.0001667600000000, 0.0002126900000000 ] - [ 0.0002649300000000, 0.0005348800000000, -0.0003326300000000 ] - [ 0.0001527300000000, 0.0004378700000000, -0.0003201900000000 ] - [ -0.0001334500000000, -0.0003921500000000, 0.0002649500000000 ] - [ 0.0000892300000000, -0.0004374900000000, 0.0003510300000000 ] - [ -0.0003450900000000, 0.0005037100000000, 0.0002880500000000 ] - [ -0.0001426500000000, 0.0004537100000000, 0.0003583200000000 ] - [ -0.0004163400000000, -0.0001271600000000, -0.0002316400000000 ] - [ -0.0004220400000000, -0.0002342200000000, -0.0005667100000000 ] - [ 0.0004532700000000, 0.0000864900000000, -0.0003035800000000 ] - [ 0.0003230100000000, -0.0000629400000000, -0.0003892100000000 ] - [ -0.0001581900000000, 0.0003289100000000, 0.0001056600000000 ] - [ 0.0000070700000000, 0.0003116300000000, 0.0000456400000000 ] - [ 0.0002663100000000, 0.0000051900000000, -0.0000117300000000 ] - [ 0.0000703600000000, 0.0000265200000000, 0.0001886900000000 ] - [ -0.0002913100000000, -0.0000214500000000, 0.0002475700000000 ] - [ -0.0002877900000000, -0.0000394100000000, 0.0000706900000000 ] - [ 0.0000189100000000, -0.0002264200000000, -0.0001614800000000 ] - [ 0.0000167100000000, -0.0002961100000000, -0.0001112100000000 ] - [ 0.0001274800000000, 0.0002094200000000, -0.0000886300000000 ] - [ 0.0000260600000000, 0.0002843300000000, 0.0001072800000000 ] - [ 0.0047641500000000, 0.0013658400000000, 0.0003663100000000 ] - [ -0.0000485900000000, -0.0002739700000000, 0.0001738600000000 ] - [ 0.0002939600000000, -0.0000356100000000, -0.0000457700000000 ] - [ 0.0003388100000000, -0.0000361000000000, -0.0001721900000000 ] - [ -0.0002812600000000, 0.0000439000000000, -0.0000520300000000 ] - [ -0.0002403900000000, 0.0000968000000000, -0.0000041200000000 ] - [ 0.0015701800000000, -0.0011743100000000, 0.0012370300000000 ] - [ 0.0010988800000000, -0.0010040000000000, 0.0011708000000000 ] - [ 0.0000449500000000, 0.0002327400000000, -0.0000123700000000 ] - [ 0.0000312800000000, 0.0001393500000000, 0.0000455400000000 ] - [ 0.0000505000000000, -0.0001588800000000, 0.0000487000000000 ] - [ 0.0001054200000000, -0.0000749000000000, 0.0002932000000000 ] - [ 0.0000155000000000, 0.0000327600000000, 0.0000618200000000 ] - [ -0.0000669500000000, -0.0000729600000000, -0.0001716400000000 ] - [ 0.0004258800000000, -0.0000796800000000, 0.0002078500000000 ] - [ 0.0001510200000000, 0.0000263800000000, -0.0001242600000000 ] - [ -0.0000511900000000, -0.0001453100000000, 0.0002161600000000 ] - [ 0.0002257300000000, -0.0000280200000000, -0.0000301300000000 ] - [ -0.0001500200000000, -0.0000694200000000, -0.0002274700000000 ] - [ -0.0000684500000000, -0.0001101000000000, -0.0000743000000000 ] - [ -0.0000781700000000, 0.0001733400000000, 0.0000096800000000 ] - [ -0.0000045100000000, 0.0006991100000000, -0.0036609800000000 ] - [ -0.0276965400000000, -0.0096258400000000, 0.0204072000000000 ] - [ -0.0008409900000000, 0.0013127800000000, 0.0008853500000000 ] - [ 0.0012414800000000, 0.0008290700000000, -0.0010652100000000 ] - [ 0.0031351600000000, -0.0010210800000000, -0.0004084300000000 ] - [ -0.0012364300000000, -0.0008301700000000, -0.0010846400000000 ] - [ 0.0005729300000000, 0.0009914000000000, -0.0023824700000000 ] - [ 0.0007760300000000, -0.0011754300000000, 0.0011258100000000 ] - [ 0.0007921800000000, -0.0013475000000000, 0.0008516600000000 ] - [ 0.0009156700000000, 0.0012372200000000, -0.0010927400000000 ] - [ 0.0008537500000000, 0.0012851600000000, -0.0009701400000000 ] - [ -0.0007548600000000, -0.0012249800000000, -0.0010152100000000 ] - [ -0.0008070000000000, -0.0012850100000000, -0.0009776500000000 ] - [ 0.0014956700000000, -0.0007309000000000, 0.0005505700000000 ] - [ 0.0013255900000000, -0.0007330200000000, 0.0008274200000000 ] - [ -0.0011947400000000, 0.0008446100000000, 0.0011580400000000 ] - [ -0.0012518700000000, 0.0008424100000000, 0.0009587900000000 ] - [ 0.0008712800000000, -0.0017026200000000, -0.0007238300000000 ] - [ -0.0002064900000000, -0.0000288500000000, -0.0000130000000000 ] - [ 0.0001417800000000, 0.0002766800000000, 0.0000256300000000 ] - [ 0.0004602300000000, 0.0002740300000000, -0.0000923800000000 ] - [ 0.0000379100000000, -0.0002157200000000, 0.0000097900000000 ] - [ 0.0001915800000000, -0.0001915900000000, 0.0001730600000000 ] - [ 0.0001673400000000, 0.0000391200000000, -0.0000816500000000 ] - [ 0.0002072000000000, 0.0000983900000000, -0.0001117400000000 ] - [ 0.0011326700000000, -0.0012282800000000, 0.0012045200000000 ] - [ 0.0010655800000000, -0.0011782200000000, 0.0011662200000000 ] - [ -0.0001302000000000, 0.0000239900000000, 0.0000739500000000 ] - [ -0.0002098500000000, -0.0001139400000000, 0.0000053200000000 ] - [ -0.0002760800000000, -0.0001790700000000, -0.0002511000000000 ] - [ -0.0056270100000000, -0.0036943400000000, 0.0056381300000000 ] - [ -0.0001293500000000, 0.0002558500000000, -0.0000232800000000 ] - [ -0.0001652600000000, 0.0003330900000000, 0.0000178900000000 ] - [ -0.0000597000000000, 0.0005026100000000, -0.0002086600000000 ] - [ -0.0002459400000000, -0.0000648100000000, 0.0000296800000000 ] - [ -0.0010443900000000, -0.0011205900000000, -0.0012053200000000 ] - [ -0.0016876400000000, 0.0020259300000000, -0.0058567400000000 ] - [ 0.0009590800000000, 0.0010590800000000, -0.0012187400000000 ] - [ 0.0009358600000000, 0.0011020700000000, -0.0011391800000000 ] - [ -0.0004208300000000, 0.0006753500000000, 0.0011606700000000 ] - [ -0.0010360500000000, 0.0009709100000000, 0.0011599400000000 ] - [ -0.0016607600000000, -0.0012663900000000, -0.0012303100000000 ] - [ -0.0011230100000000, -0.0010289500000000, -0.0011868100000000 ] - [ 0.0011272200000000, 0.0014453900000000, -0.0010927000000000 ] - [ 0.0012895700000000, 0.0012448100000000, -0.0013180200000000 ] - [ -0.0008641500000000, 0.0009485100000000, 0.0011081900000000 ] - [ -0.0008544100000000, 0.0009391800000000, 0.0012538800000000 ] - [ 0.0005074900000000, 0.0005663400000000, -0.0002873200000000 ] - [ 0.0002345700000000, -0.0000007000000000, 0.0000545700000000 ] - [ -0.0006291100000000, 0.0016068900000000, 0.0011279500000000 ] - [ -0.0007175600000000, 0.0011664100000000, 0.0009214500000000 ] - [ -0.0009494400000000, 0.0006038900000000, 0.0009507300000000 ] - [ -0.0010135900000000, 0.0006148400000000, 0.0007115500000000 ] - [ 0.0013062500000000, -0.0007790100000000, 0.0008793000000000 ] - [ 0.0231335500000000, 0.0099392600000000, -0.0135210900000000 ] - [ -0.0013148900000000, -0.0010616100000000, -0.0016886900000000 ] - [ -0.0006888800000000, -0.0010401500000000, -0.0006804500000000 ] - [ 0.0008134500000000, 0.0016948000000000, -0.0000012600000000 ] - [ 0.0006697700000000, 0.0011190300000000, -0.0006851000000000 ] - [ 0.0004691700000000, -0.0012413400000000, 0.0005843500000000 ] - [ 0.0004564000000000, -0.0012290100000000, 0.0008383400000000 ] - [ -0.0012069800000000, -0.0005744600000000, -0.0006393500000000 ] - [ -0.0012967200000000, -0.0006406600000000, -0.0008334400000000 ] - [ 0.0009683300000000, 0.0007132500000000, -0.0007654400000000 ] - [ 0.0007011200000000, 0.0005665500000000, -0.0007663200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002580800000000, -0.0000155500000000, -0.0000556200000000 ] - [ -0.0000545000000000, 0.0000179200000000, -0.0002792800000000 ] - [ 0.0000211400000000, 0.0000120600000000, 0.0001907400000000 ] - [ 0.0001815700000000, 0.0000607500000000, 0.0002828200000000 ] - [ 0.0002771300000000, 0.0000129800000000, 0.0002144100000000 ] - [ 0.0000334700000000, -0.0000025600000000, 0.0002406500000000 ] - [ -0.0001010700000000, 0.0000394700000000, -0.0002780700000000 ] - [ -0.0003213900000000, 0.0000749300000000, -0.0004392200000000 ] - [ -0.0000793700000000, 0.0005523200000000, -0.0003292000000000 ] - [ -0.0000491400000000, -0.0000711600000000, -0.0000638600000000 ] - [ -0.0000748300000000, -0.0000059800000000, -0.0000598300000000 ] - [ -0.0004827900000000, 0.0004727600000000, 0.0004934700000000 ] - [ 0.0001786500000000, 0.0000240300000000, 0.0000132500000000 ] - [ 0.0000424500000000, 0.0000055700000000, -0.0000131200000000 ] - [ 0.0001004200000000, -0.0000040800000000, -0.0000312100000000 ] - [ 0.0000619600000000, 0.0000195300000000, 0.0000373300000000 ] - [ -0.0005113900000000, -0.0001762900000000, 0.0005668000000000 ] - [ -0.0003845300000000, -0.0002389300000000, -0.0004738000000000 ] - [ -0.0004340100000000, 0.0001194700000000, 0.0004147000000000 ] - [ -0.0001970700000000, -0.0000308700000000, 0.0002719500000000 ] - [ 0.0004593200000000, -0.0000752900000000, 0.0001085200000000 ] - [ 0.0005140700000000, -0.0000494600000000, 0.0004431800000000 ] - [ -0.0000500000000000, 0.0003520200000000, -0.0003185000000000 ] - [ 0.0000675700000000, 0.0004544400000000, -0.0003317600000000 ] - [ 0.0003585100000000, -0.0004928700000000, 0.0003841500000000 ] - [ 0.0001266700000000, -0.0004529500000000, 0.0003035400000000 ] - [ 0.0001298800000000, 0.0003859200000000, 0.0003620300000000 ] - [ -0.0000723800000000, 0.0004361800000000, 0.0002937600000000 ] - [ -0.0004693300000000, -0.0000974900000000, -0.0004163200000000 ] - [ -0.0004719900000000, 0.0000135400000000, -0.0000753800000000 ] - [ 0.0004285500000000, 0.0001289100000000, -0.0003449700000000 ] - [ 0.0005707300000000, 0.0002860600000000, -0.0002586500000000 ] - [ 0.0000952000000000, 0.0002352000000000, -0.0002818500000000 ] - [ -0.0000765400000000, 0.0002590200000000, -0.0002223700000000 ] - [ 0.0003027500000000, 0.0000610700000000, 0.0001860600000000 ] - [ 0.0005069000000000, 0.0000415500000000, -0.0000217700000000 ] - [ -0.0002792800000000, -0.0000467000000000, -0.0000803200000000 ] - [ -0.0002832100000000, -0.0000305500000000, 0.0001015600000000 ] - [ 0.0000487700000000, -0.0003408200000000, -0.0000114800000000 ] - [ 0.0000504500000000, -0.0002735000000000, -0.0000651000000000 ] - [ -0.0000665900000000, 0.0003623700000000, 0.0002665100000000 ] - [ 0.0000433700000000, 0.0002808500000000, 0.0000675100000000 ] - [ -0.0045749100000000, -0.0018461400000000, -0.0001386800000000 ] - [ -0.0000198700000000, -0.0002954700000000, -0.0000001000000000 ] - [ 0.0002786800000000, -0.0000315200000000, -0.0001280200000000 ] - [ 0.0001310200000000, -0.0000318600000000, -0.0000137000000000 ] - [ -0.0002887000000000, 0.0000243500000000, -0.0001210100000000 ] - [ -0.0003249900000000, -0.0000296600000000, -0.0001675700000000 ] - [ 0.0006110900000000, -0.0008340100000000, 0.0011247900000000 ] - [ 0.0011211900000000, -0.0010315700000000, 0.0011968300000000 ] - [ -0.0000575900000000, 0.0001347900000000, 0.0001235500000000 ] - [ -0.0000902700000000, 0.0001601700000000, 0.0001313700000000 ] - [ -0.0000059900000000, -0.0001640600000000, 0.0001079200000000 ] - [ -0.0000420800000000, -0.0002212600000000, -0.0001144800000000 ] - [ -0.0003644700000000, -0.0000635400000000, -0.0001978100000000 ] - [ -0.0002781200000000, 0.0000443900000000, 0.0000406700000000 ] - [ -0.0000624500000000, 0.0000939400000000, -0.0003229500000000 ] - [ 0.0001973100000000, -0.0000009800000000, -0.0000029900000000 ] - [ 0.0004305900000000, 0.0001388200000000, -0.0001175700000000 ] - [ 0.0001255700000000, 0.0000061600000000, 0.0001562500000000 ] - [ 0.0001133800000000, -0.0002645800000000, 0.0000838700000000 ] - [ 0.0000268300000000, -0.0002145700000000, -0.0000784100000000 ] - [ 0.0001373300000000, 0.0001273500000000, -0.0001866400000000 ] - [ 0.0000452300000000, -0.0003796800000000, 0.0034790900000000 ] - [ 0.0261216800000000, 0.0122107600000000, -0.0187046600000000 ] - [ -0.0008165300000000, 0.0012080400000000, 0.0011440300000000 ] - [ 0.0013303800000000, 0.0008139200000000, -0.0008671000000000 ] - [ -0.0005272400000000, 0.0026450400000000, -0.0014968500000000 ] - [ -0.0013343100000000, -0.0008145600000000, -0.0008520200000000 ] - [ -0.0031316100000000, -0.0026745700000000, 0.0004033800000000 ] - [ 0.0008766400000000, -0.0013695300000000, 0.0008512700000000 ] - [ 0.0008583200000000, -0.0012029900000000, 0.0011205600000000 ] - [ 0.0007263000000000, 0.0013445600000000, -0.0008193000000000 ] - [ 0.0008022900000000, 0.0012372600000000, -0.0010502100000000 ] - [ -0.0008963500000000, -0.0013170500000000, -0.0009702700000000 ] - [ -0.0008496600000000, -0.0012348600000000, -0.0010471000000000 ] - [ 0.0010839600000000, -0.0009119000000000, 0.0013707000000000 ] - [ 0.0012441100000000, -0.0009135200000000, 0.0011147700000000 ] - [ -0.0013704400000000, 0.0008028700000000, 0.0007862400000000 ] - [ -0.0013133700000000, 0.0008026000000000, 0.0009904700000000 ] - [ -0.0013676900000000, 0.0017857100000000, 0.0006291300000000 ] - [ -0.0002713800000000, 0.0000684600000000, -0.0000953300000000 ] - [ -0.0001362500000000, 0.0001928700000000, 0.0001023800000000 ] - [ -0.0004881100000000, 0.0001844300000000, 0.0002299200000000 ] - [ -0.0001100100000000, -0.0002756600000000, 0.0000894600000000 ] - [ -0.0001690000000000, -0.0002661000000000, -0.0000353300000000 ] - [ 0.0003128500000000, -0.0000805400000000, -0.0000299900000000 ] - [ 0.0002720800000000, -0.0001345300000000, -0.0000001700000000 ] - [ 0.0009182800000000, -0.0010141500000000, 0.0011686700000000 ] - [ 0.0009197400000000, -0.0009784400000000, 0.0011908400000000 ] - [ -0.0003641600000000, -0.0001100400000000, 0.0000156700000000 ] - [ -0.0002715700000000, 0.0000679200000000, 0.0001041900000000 ] - [ 0.0002489500000000, -0.0002768200000000, 0.0001118900000000 ] - [ 0.0056563300000000, 0.0032506700000000, -0.0058032200000000 ] - [ 0.0001134800000000, 0.0002169700000000, -0.0000960300000000 ] - [ 0.0001559800000000, 0.0001362800000000, -0.0001425500000000 ] - [ -0.0002605600000000, -0.0004653700000000, 0.0003715800000000 ] - [ -0.0001001700000000, 0.0000934700000000, 0.0001009100000000 ] - [ -0.0009413500000000, -0.0010345700000000, -0.0011507300000000 ] - [ -0.0003351900000000, -0.0041958900000000, 0.0034542700000000 ] - [ 0.0010585100000000, 0.0011385900000000, -0.0011460900000000 ] - [ 0.0010755200000000, 0.0010840100000000, -0.0012242900000000 ] - [ -0.0018305700000000, 0.0013841700000000, 0.0012146400000000 ] - [ -0.0011865300000000, 0.0010656000000000, 0.0012094900000000 ] - [ -0.0005707700000000, -0.0007801700000000, -0.0011409100000000 ] - [ -0.0010925600000000, -0.0010060000000000, -0.0011810900000000 ] - [ 0.0010955000000000, 0.0005960000000000, -0.0012772900000000 ] - [ 0.0009191200000000, 0.0007825400000000, -0.0010467700000000 ] - [ -0.0011450600000000, 0.0012388100000000, 0.0012565200000000 ] - [ -0.0011333500000000, 0.0012212600000000, 0.0011022900000000 ] - [ -0.0000431400000000, -0.0005705900000000, 0.0004198100000000 ] - [ 0.0002473500000000, 0.0000445200000000, 0.0000530800000000 ] - [ -0.0006793400000000, 0.0005941000000000, 0.0004767600000000 ] - [ -0.0005800100000000, 0.0010316900000000, 0.0006792700000000 ] - [ -0.0012481100000000, 0.0006978900000000, 0.0006484000000000 ] - [ -0.0011794000000000, 0.0006796200000000, 0.0008909700000000 ] - [ 0.0008876200000000, -0.0005197400000000, 0.0007133600000000 ] - [ -0.0211887800000000, -0.0113939000000000, 0.0154844700000000 ] - [ 0.0000101100000000, -0.0011392200000000, 0.0000911500000000 ] - [ -0.0006217500000000, -0.0011572400000000, -0.0009307200000000 ] - [ 0.0004719700000000, 0.0004995900000000, -0.0016021600000000 ] - [ 0.0006396700000000, 0.0010764700000000, -0.0009237700000000 ] - [ 0.0008309800000000, -0.0009551000000000, 0.0010238800000000 ] - [ 0.0008499200000000, -0.0009672300000000, 0.0007642700000000 ] - [ -0.0009880200000000, -0.0007164600000000, -0.0009570300000000 ] - [ -0.0008944300000000, -0.0006570400000000, -0.0007673400000000 ] - [ 0.0012252100000000, 0.0005834300000000, -0.0008351500000000 ] - [ 0.0014931100000000, 0.0007287100000000, -0.0008308800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003432800000000, -0.0008149200000000, -0.0009561300000000 ] - [ 0.0000440000000000, -0.0000304300000000, -0.0000220000000000 ] - [ -0.0000171600000000, 0.0000043700000000, 0.0003935100000000 ] - [ -0.0000181800000000, 0.0001048000000000, -0.0001823700000000 ] - [ -0.0000252200000000, 0.0000548100000000, 0.0005492200000000 ] - [ -0.0000280900000000, 0.0000500900000000, 0.0001468100000000 ] - [ -0.0000030400000000, 0.0000146700000000, -0.0002736200000000 ] - [ 0.0003152100000000, -0.0009731000000000, 0.0002590100000000 ] - [ -0.0003198100000000, 0.0025154500000000, -0.0016766400000000 ] - [ 0.0000940900000000, 0.0001424200000000, 0.0002661400000000 ] - [ 0.0000281900000000, -0.0000274200000000, 0.0002413700000000 ] - [ 0.0004438000000000, 0.0013579700000000, -0.0004301600000000 ] - [ -0.0000411200000000, -0.0000455200000000, -0.0000565300000000 ] - [ -0.0000464900000000, -0.0000376900000000, 0.0000150000000000 ] - [ -0.0000123400000000, -0.0000079300000000, 0.0000487600000000 ] - [ -0.0000294400000000, -0.0000822300000000, -0.0000670200000000 ] - [ -0.0007813500000000, 0.0014565200000000, 0.0040623200000000 ] - [ 0.0000008400000000, -0.0003575700000000, 0.0006377100000000 ] - [ -0.0004248200000000, 0.0001309800000000, 0.0006610700000000 ] - [ -0.0011319900000000, 0.0005684500000000, -0.0000775900000000 ] - [ 0.0004276900000000, -0.0001793200000000, 0.0007623200000000 ] - [ 0.0003270400000000, -0.0001263100000000, -0.0000006100000000 ] - [ 0.0000396700000000, 0.0001625600000000, -0.0003572700000000 ] - [ 0.0001878600000000, 0.0004001900000000, -0.0003472100000000 ] - [ 0.0001203000000000, -0.0007871800000000, 0.0001860800000000 ] - [ 0.0001147100000000, -0.0004334600000000, 0.0003836100000000 ] - [ -0.0001505300000000, 0.0007746800000000, 0.0001069900000000 ] - [ -0.0001738700000000, 0.0004509100000000, 0.0004359600000000 ] - [ -0.0004689700000000, -0.0000821800000000, -0.0001964200000000 ] - [ -0.0000511100000000, -0.0006672800000000, -0.0007273000000000 ] - [ 0.0004690200000000, 0.0000798900000000, -0.0002026000000000 ] - [ -0.0001847900000000, -0.0006361700000000, -0.0005060300000000 ] - [ -0.0001317000000000, 0.0006384200000000, 0.0000479800000000 ] - [ 0.0004048400000000, 0.0004470900000000, 0.0002440900000000 ] - [ 0.0002777900000000, 0.0002078200000000, 0.0001776800000000 ] - [ -0.0005807300000000, 0.0001424300000000, 0.0004950500000000 ] - [ -0.0002217100000000, -0.0002457000000000, 0.0002069300000000 ] - [ -0.0002478700000000, -0.0001220700000000, 0.0000176700000000 ] - [ 0.0000184600000000, -0.0005813700000000, 0.0000185000000000 ] - [ -0.0000554500000000, -0.0003232400000000, -0.0002072300000000 ] - [ 0.0001561200000000, -0.0000962600000000, -0.0000916100000000 ] - [ 0.0000140100000000, 0.0002422100000000, 0.0001910600000000 ] - [ 0.0020516200000000, 0.0013194800000000, -0.0006580700000000 ] - [ -0.0000146200000000, -0.0002282600000000, 0.0003242600000000 ] - [ 0.0002882500000000, -0.0000190700000000, 0.0000727600000000 ] - [ -0.0005497200000000, 0.0009568400000000, -0.0011908600000000 ] - [ -0.0002988200000000, 0.0000363100000000, 0.0000852200000000 ] - [ -0.0003829400000000, -0.0002757400000000, -0.0003160900000000 ] - [ 0.0017317800000000, -0.0015561500000000, 0.0013446200000000 ] - [ 0.0010107400000000, -0.0009449900000000, 0.0011379700000000 ] - [ 0.0001242500000000, 0.0003764300000000, -0.0001704900000000 ] - [ 0.0000074300000000, 0.0003158600000000, 0.0001843500000000 ] - [ -0.0000856500000000, -0.0003483200000000, -0.0001469800000000 ] - [ -0.0001722000000000, -0.0002846500000000, 0.0002133200000000 ] - [ 0.0001236900000000, 0.0001146900000000, 0.0005107000000000 ] - [ 0.0001294000000000, -0.0001917900000000, -0.0003847300000000 ] - [ 0.0001116100000000, 0.0001389000000000, -0.0000712800000000 ] - [ -0.0000411100000000, 0.0001863200000000, -0.0003294500000000 ] - [ 0.0005288200000000, 0.0004279700000000, -0.0003416100000000 ] - [ 0.0005903000000000, -0.0001365300000000, -0.0003823800000000 ] - [ -0.0002161700000000, 0.0002415600000000, -0.0004754100000000 ] - [ -0.0000906500000000, -0.0000995400000000, 0.0000312600000000 ] - [ 0.0002022200000000, -0.0004000500000000, -0.0007986600000000 ] - [ 0.0023615000000000, -0.0097381200000000, 0.0008667700000000 ] - [ -0.0118774300000000, -0.0581201600000000, 0.0608918900000000 ] - [ -0.0007728600000000, 0.0014724600000000, 0.0004278700000000 ] - [ 0.0010782300000000, 0.0008692900000000, -0.0014251300000000 ] - [ -0.0024401800000000, 0.0026673500000000, -0.0019344100000000 ] - [ -0.0010815600000000, -0.0008659100000000, -0.0013883800000000 ] - [ 0.0024562800000000, 0.0009964300000000, -0.0033025300000000 ] - [ 0.0009223900000000, -0.0004341200000000, 0.0020136200000000 ] - [ 0.0007552800000000, -0.0014200900000000, 0.0006400100000000 ] - [ 0.0008804200000000, 0.0012911300000000, -0.0012108900000000 ] - [ 0.0007989400000000, 0.0014832000000000, -0.0005988300000000 ] - [ -0.0008693100000000, -0.0012995800000000, -0.0011495400000000 ] - [ -0.0008084800000000, -0.0013598400000000, -0.0008397300000000 ] - [ 0.0012085700000000, -0.0007845200000000, 0.0011075800000000 ] - [ 0.0012088500000000, -0.0006207800000000, 0.0006729200000000 ] - [ -0.0012180500000000, 0.0008523700000000, 0.0012344700000000 ] - [ -0.0012103900000000, 0.0009084400000000, 0.0008259600000000 ] - [ -0.0014114200000000, 0.0006044500000000, 0.0007812000000000 ] - [ -0.0003847600000000, 0.0001793400000000, -0.0003417100000000 ] - [ 0.0000791900000000, 0.0002168600000000, -0.0001148900000000 ] - [ 0.0001564500000000, 0.0000680300000000, 0.0003480500000000 ] - [ -0.0000209200000000, -0.0002065100000000, -0.0000907200000000 ] - [ 0.0001897200000000, -0.0000566700000000, 0.0003175100000000 ] - [ 0.0003290700000000, 0.0003342400000000, 0.0001359600000000 ] - [ 0.0001247800000000, 0.0003131600000000, -0.0002398500000000 ] - [ 0.0008653900000000, -0.0008793400000000, 0.0009917000000000 ] - [ 0.0010080300000000, -0.0010863700000000, 0.0013384800000000 ] - [ -0.0004825700000000, -0.0007269000000000, -0.0000708300000000 ] - [ -0.0001457000000000, -0.0002957000000000, -0.0001152400000000 ] - [ -0.0000383100000000, -0.0003155700000000, -0.0001770000000000 ] - [ -0.0045860200000000, 0.0012135800000000, -0.0025719100000000 ] - [ 0.0000343800000000, 0.0003008700000000, -0.0001245200000000 ] - [ -0.0003730700000000, 0.0005839500000000, 0.0001458600000000 ] - [ -0.0000413000000000, 0.0003411600000000, -0.0002028100000000 ] - [ -0.0005880700000000, -0.0003630400000000, -0.0002617000000000 ] - [ -0.0011840700000000, -0.0013265100000000, -0.0012959900000000 ] - [ 0.0028325600000000, 0.0053207700000000, -0.0056465300000000 ] - [ 0.0011122700000000, 0.0012358900000000, -0.0012539000000000 ] - [ 0.0012195600000000, 0.0018268300000000, -0.0011805500000000 ] - [ -0.0020409500000000, 0.0017098700000000, 0.0011035200000000 ] - [ -0.0008424600000000, 0.0008340700000000, 0.0011079600000000 ] - [ -0.0009051700000000, -0.0007652900000000, -0.0011191000000000 ] - [ -0.0010966800000000, -0.0008626600000000, -0.0012459300000000 ] - [ 0.0009853100000000, 0.0005995700000000, -0.0010330900000000 ] - [ 0.0017277500000000, 0.0015187700000000, -0.0015184800000000 ] - [ -0.0007577300000000, 0.0007708200000000, 0.0009863300000000 ] - [ -0.0008729600000000, 0.0007805900000000, 0.0013177100000000 ] - [ 0.0005100000000000, 0.0010435700000000, -0.0004650000000000 ] - [ 0.0001911600000000, -0.0001078300000000, 0.0001172200000000 ] - [ -0.0007395800000000, 0.0005910200000000, 0.0007301700000000 ] - [ -0.0006163400000000, 0.0008667600000000, 0.0011029000000000 ] - [ -0.0009842200000000, 0.0004292500000000, 0.0012823100000000 ] - [ -0.0012358100000000, -0.0000284300000000, -0.0000455700000000 ] - [ 0.0008728600000000, -0.0002801300000000, 0.0014809800000000 ] - [ 0.0100748800000000, 0.0486483900000000, -0.0537711100000000 ] - [ 0.0003454600000000, -0.0011028700000000, 0.0015657500000000 ] - [ -0.0007801100000000, -0.0011174600000000, -0.0002900000000000 ] - [ 0.0007360300000000, 0.0018387700000000, 0.0010422200000000 ] - [ 0.0008587400000000, 0.0012920200000000, -0.0002817100000000 ] - [ 0.0009145600000000, -0.0013087400000000, -0.0000013200000000 ] - [ 0.0002004700000000, -0.0014808800000000, 0.0009642400000000 ] - [ -0.0010866600000000, -0.0008450400000000, -0.0005511700000000 ] - [ -0.0012484200000000, -0.0008614200000000, -0.0011450300000000 ] - [ 0.0009843300000000, 0.0008959300000000, -0.0005876400000000 ] - [ 0.0009887800000000, 0.0008426300000000, -0.0007633200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003456000000000, 0.0008230600000000, 0.0004876700000000 ] - [ -0.0000461200000000, 0.0000306300000000, -0.0004436900000000 ] - [ 0.0000158000000000, -0.0000003200000000, 0.0000687100000000 ] - [ 0.0000186800000000, -0.0001019600000000, 0.0006480900000000 ] - [ 0.0000295800000000, -0.0000560500000000, -0.0000876000000000 ] - [ 0.0000321700000000, -0.0000500900000000, 0.0003201200000000 ] - [ 0.0000019500000000, -0.0000162100000000, -0.0001848600000000 ] - [ -0.0003126000000000, 0.0009708200000000, -0.0007238300000000 ] - [ 0.0003334100000000, -0.0026714800000000, 0.0018082000000000 ] - [ -0.0000918900000000, -0.0001403000000000, -0.0002584900000000 ] - [ -0.0000290400000000, 0.0000259300000000, -0.0002548900000000 ] - [ -0.0004410000000000, -0.0014660600000000, 0.0003410000000000 ] - [ 0.0000402000000000, 0.0000420600000000, 0.0000478500000000 ] - [ 0.0000439700000000, 0.0000323000000000, -0.0000197900000000 ] - [ 0.0000157000000000, 0.0000084400000000, -0.0000356500000000 ] - [ 0.0000317200000000, 0.0000831000000000, 0.0000775900000000 ] - [ 0.0005578500000000, -0.0023802900000000, -0.0046904300000000 ] - [ -0.0002179300000000, -0.0005282400000000, -0.0012944100000000 ] - [ -0.0004605700000000, 0.0000858100000000, -0.0000108100000000 ] - [ 0.0002476300000000, -0.0003503200000000, 0.0007320200000000 ] - [ 0.0004556400000000, -0.0000335900000000, -0.0001148200000000 ] - [ 0.0005560200000000, -0.0000853600000000, 0.0006575000000000 ] - [ 0.0001741200000000, 0.0007276000000000, -0.0002973800000000 ] - [ 0.0000281900000000, 0.0004894600000000, -0.0003076300000000 ] - [ 0.0000964800000000, -0.0000939100000000, 0.0004686700000000 ] - [ 0.0001002600000000, -0.0004545900000000, 0.0002720200000000 ] - [ -0.0000614500000000, 0.0001065700000000, 0.0005486400000000 ] - [ -0.0000412700000000, 0.0004375100000000, 0.0002217400000000 ] - [ -0.0004152600000000, -0.0001379400000000, -0.0004549100000000 ] - [ -0.0008352800000000, 0.0004501200000000, 0.0000728000000000 ] - [ 0.0004116500000000, 0.0001369400000000, -0.0004470300000000 ] - [ 0.0010659400000000, 0.0008499800000000, -0.0001497700000000 ] - [ 0.0000674100000000, -0.0000790700000000, -0.0002243700000000 ] - [ -0.0004711000000000, 0.0001183300000000, -0.0004230400000000 ] - [ 0.0002871000000000, -0.0001471000000000, 0.0000003400000000 ] - [ 0.0011450600000000, -0.0000742200000000, -0.0003189000000000 ] - [ -0.0003439100000000, 0.0001823200000000, -0.0000319200000000 ] - [ -0.0003163700000000, 0.0000535200000000, 0.0001590400000000 ] - [ 0.0000462700000000, 0.0000225500000000, -0.0001960500000000 ] - [ 0.0001197100000000, -0.0002428600000000, 0.0000297900000000 ] - [ -0.0000934500000000, 0.0006637400000000, 0.0002715300000000 ] - [ 0.0000522200000000, 0.0003208900000000, -0.0000145700000000 ] - [ -0.0020875200000000, -0.0019051900000000, 0.0008409100000000 ] - [ -0.0000513500000000, -0.0003352900000000, -0.0001462500000000 ] - [ 0.0002779100000000, -0.0000467600000000, -0.0002496100000000 ] - [ 0.0011044200000000, -0.0010337500000000, 0.0010155200000000 ] - [ -0.0002659600000000, 0.0000293100000000, -0.0002618300000000 ] - [ -0.0001786300000000, 0.0003447500000000, 0.0001396600000000 ] - [ 0.0004482700000000, -0.0004468200000000, 0.0010167100000000 ] - [ 0.0012064600000000, -0.0010900800000000, 0.0012297500000000 ] - [ -0.0001621900000000, -0.0000444800000000, 0.0003146100000000 ] - [ -0.0000578100000000, -0.0000066500000000, -0.0000202800000000 ] - [ 0.0001367300000000, 0.0000347000000000, 0.0003098300000000 ] - [ 0.0002482400000000, 0.0000092300000000, -0.0000133800000000 ] - [ -0.0004781900000000, -0.0001368800000000, -0.0006344700000000 ] - [ -0.0004665400000000, 0.0001571800000000, 0.0002482300000000 ] - [ 0.0002255900000000, -0.0001051000000000, -0.0000660200000000 ] - [ 0.0003819000000000, -0.0001552300000000, 0.0001964400000000 ] - [ -0.0001864200000000, -0.0004615400000000, 0.0004735400000000 ] - [ -0.0002489500000000, 0.0001065400000000, 0.0005156300000000 ] - [ 0.0001656500000000, -0.0005589700000000, 0.0003152000000000 ] - [ 0.0000323400000000, -0.0002039800000000, -0.0002056500000000 ] - [ -0.0001495400000000, 0.0007090900000000, 0.0006305200000000 ] - [ -0.0022811500000000, 0.0099870000000000, -0.0010192800000000 ] - [ 0.0099607000000000, 0.0608066100000000, -0.0576606200000000 ] - [ -0.0008835200000000, 0.0010498900000000, 0.0015929700000000 ] - [ 0.0014785100000000, 0.0007778500000000, -0.0005299000000000 ] - [ 0.0050429100000000, -0.0010293800000000, 0.0000043000000000 ] - [ -0.0014830300000000, -0.0007800700000000, -0.0005550200000000 ] - [ -0.0050327600000000, -0.0026678200000000, 0.0013258200000000 ] - [ 0.0007341000000000, -0.0020919500000000, 0.0000009800000000 ] - [ 0.0008994700000000, -0.0011107400000000, 0.0013631700000000 ] - [ 0.0007700400000000, 0.0012515600000000, -0.0007662700000000 ] - [ 0.0008548100000000, 0.0010460800000000, -0.0014044800000000 ] - [ -0.0007849000000000, -0.0012277800000000, -0.0008554400000000 ] - [ -0.0008526600000000, -0.0011398800000000, -0.0012182900000000 ] - [ 0.0013461600000000, -0.0008641000000000, 0.0008535100000000 ] - [ 0.0013513300000000, -0.0010269400000000, 0.0012792200000000 ] - [ -0.0013521900000000, 0.0007930900000000, 0.0006999100000000 ] - [ -0.0013461900000000, 0.0007395900000000, 0.0011332600000000 ] - [ 0.0009422200000000, -0.0006038000000000, -0.0009064800000000 ] - [ -0.0000895800000000, -0.0001513300000000, 0.0002274600000000 ] - [ -0.0000852300000000, 0.0002485500000000, 0.0002471800000000 ] - [ -0.0002141300000000, 0.0003808600000000, -0.0001966500000000 ] - [ -0.0000005800000000, -0.0002674800000000, 0.0002102200000000 ] - [ -0.0001818200000000, -0.0004073500000000, -0.0001860700000000 ] - [ 0.0001558200000000, -0.0003844700000000, -0.0002401200000000 ] - [ 0.0003497000000000, -0.0003359500000000, 0.0001228400000000 ] - [ 0.0011574100000000, -0.0013253800000000, 0.0013756400000000 ] - [ 0.0009947100000000, -0.0010930600000000, 0.0010229000000000 ] - [ 0.0000082300000000, 0.0006987400000000, 0.0001826100000000 ] - [ -0.0003303600000000, 0.0002691800000000, 0.0002325700000000 ] - [ 0.0000169800000000, -0.0001418000000000, 0.0000393800000000 ] - [ 0.0045422300000000, -0.0016653500000000, 0.0024245900000000 ] - [ -0.0000225400000000, 0.0001608500000000, -0.0000074500000000 ] - [ 0.0003962900000000, -0.0001250800000000, -0.0002838300000000 ] - [ -0.0002688600000000, -0.0002934900000000, 0.0003699500000000 ] - [ 0.0002418700000000, 0.0003921300000000, 0.0003902600000000 ] - [ -0.0008120400000000, -0.0008408600000000, -0.0010639900000000 ] - [ -0.0047655500000000, -0.0074126000000000, 0.0032131800000000 ] - [ 0.0008892000000000, 0.0009396000000000, -0.0011086100000000 ] - [ 0.0007709500000000, 0.0003316400000000, -0.0011780200000000 ] - [ -0.0001683400000000, 0.0003176500000000, 0.0012671300000000 ] - [ -0.0013670100000000, 0.0011932500000000, 0.0012595400000000 ] - [ -0.0013018400000000, -0.0012609100000000, -0.0012465200000000 ] - [ -0.0011146500000000, -0.0011695000000000, -0.0011219700000000 ] - [ 0.0012212300000000, 0.0014247100000000, -0.0013446600000000 ] - [ 0.0004762400000000, 0.0005051700000000, -0.0008459900000000 ] - [ -0.0012470700000000, 0.0014098000000000, 0.0013777100000000 ] - [ -0.0010981500000000, 0.0013573600000000, 0.0010358900000000 ] - [ -0.0000467900000000, -0.0010587200000000, 0.0005992600000000 ] - [ 0.0002878500000000, 0.0001450600000000, -0.0000075700000000 ] - [ -0.0005488400000000, 0.0016258600000000, 0.0008705100000000 ] - [ -0.0006707200000000, 0.0013344200000000, 0.0004951800000000 ] - [ -0.0012176900000000, 0.0008554800000000, 0.0003073600000000 ] - [ -0.0009600300000000, 0.0013101000000000, 0.0016382800000000 ] - [ 0.0013289200000000, -0.0009990400000000, 0.0001009800000000 ] - [ -0.0076824400000000, -0.0497408700000000, 0.0541232300000000 ] - [ -0.0016392200000000, -0.0010966300000000, -0.0031777100000000 ] - [ -0.0005081500000000, -0.0010867200000000, -0.0013092200000000 ] - [ 0.0005233200000000, 0.0003570500000000, -0.0026479900000000 ] - [ 0.0004356900000000, 0.0009076400000000, -0.0013170200000000 ] - [ 0.0003824000000000, -0.0008787600000000, 0.0015888500000000 ] - [ 0.0010917300000000, -0.0007188900000000, 0.0006316300000000 ] - [ -0.0011117100000000, -0.0004329700000000, -0.0010377600000000 ] - [ -0.0009490000000000, -0.0004117100000000, -0.0004444900000000 ] - [ 0.0012127000000000, 0.0003809400000000, -0.0010012000000000 ] - [ 0.0012087600000000, 0.0004318400000000, -0.0008223700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008505700000000, 0.0001778400000000, 0.0013072900000000 ] - [ -0.0000782500000000, 0.0000382900000000, -0.0006881800000000 ] - [ 0.0000190700000000, 0.0000011900000000, -0.0001023700000000 ] - [ 0.0000409400000000, -0.0001465100000000, 0.0008125400000000 ] - [ 0.0000389200000000, -0.0000198200000000, -0.0001693700000000 ] - [ 0.0000496200000000, -0.0001004000000000, 0.0003999500000000 ] - [ -0.0000500700000000, -0.0000371300000000, -0.0004639700000000 ] - [ -0.0001196000000000, 0.0018134500000000, -0.0010643200000000 ] - [ 0.0002460500000000, 0.0003545800000000, 0.0005074100000000 ] - [ -0.0001621200000000, -0.0003144200000000, -0.0005849000000000 ] - [ -0.0000227500000000, 0.0000967700000000, -0.0004144100000000 ] - [ -0.0009411100000000, 0.0010010700000000, 0.0044368600000000 ] - [ 0.0001295000000000, 0.0000604500000000, 0.0000208900000000 ] - [ 0.0000608800000000, 0.0000525400000000, -0.0000512600000000 ] - [ 0.0000870800000000, 0.0000008000000000, -0.0002083200000000 ] - [ 0.0000589300000000, 0.0001530500000000, 0.0002458600000000 ] - [ -0.0004825200000000, 0.0007251200000000, 0.0038299500000000 ] - [ -0.0006278100000000, -0.0005363400000000, -0.0024758200000000 ] - [ -0.0004817300000000, 0.0001529000000000, -0.0001638100000000 ] - [ 0.0008532300000000, -0.0007757700000000, 0.0010108800000000 ] - [ 0.0004610300000000, -0.0000094700000000, -0.0003473800000000 ] - [ 0.0004600100000000, -0.0002217500000000, 0.0008768700000000 ] - [ 0.0000869000000000, 0.0005269400000000, -0.0003126500000000 ] - [ -0.0000177200000000, 0.0005156700000000, -0.0003430400000000 ] - [ 0.0002153500000000, -0.0001723700000000, 0.0005380000000000 ] - [ 0.0000812500000000, -0.0004822700000000, 0.0001925000000000 ] - [ -0.0001240500000000, 0.0001078400000000, 0.0006889800000000 ] - [ 0.0000035100000000, 0.0004665700000000, 0.0000941500000000 ] - [ -0.0004335900000000, -0.0001508400000000, -0.0007766600000000 ] - [ -0.0011742200000000, 0.0009957300000000, 0.0008879300000000 ] - [ 0.0004095200000000, 0.0001087500000000, -0.0006791400000000 ] - [ 0.0015090800000000, 0.0013743700000000, 0.0000459600000000 ] - [ 0.0002917700000000, 0.0000595700000000, -0.0004330500000000 ] - [ -0.0009672300000000, -0.0000047100000000, -0.0009062000000000 ] - [ 0.0001814800000000, -0.0001261900000000, -0.0001604800000000 ] - [ 0.0020191100000000, 0.0002401400000000, -0.0004594700000000 ] - [ -0.0002941700000000, 0.0000203500000000, -0.0002537800000000 ] - [ -0.0003705000000000, 0.0000940500000000, 0.0002397900000000 ] - [ 0.0000201000000000, -0.0000239300000000, -0.0002585000000000 ] - [ 0.0001928000000000, -0.0002286800000000, 0.0001150200000000 ] - [ -0.0001853700000000, 0.0006068900000000, 0.0005003200000000 ] - [ 0.0000892500000000, 0.0003261700000000, -0.0001448800000000 ] - [ -0.0014312900000000, -0.0020826400000000, 0.0023967900000000 ] - [ -0.0000601700000000, -0.0003371000000000, -0.0004844400000000 ] - [ 0.0003099500000000, 0.0000026000000000, -0.0004363500000000 ] - [ 0.0015820800000000, -0.0013738500000000, 0.0027672900000000 ] - [ -0.0002641100000000, -0.0000006400000000, -0.0004174700000000 ] - [ -0.0001650700000000, 0.0004240500000000, 0.0002829000000000 ] - [ 0.0001944300000000, -0.0003515700000000, 0.0009798900000000 ] - [ 0.0013696600000000, -0.0012114900000000, 0.0013075300000000 ] - [ -0.0002523800000000, -0.0001738600000000, 0.0005588300000000 ] - [ -0.0000376200000000, 0.0001584100000000, -0.0002601700000000 ] - [ 0.0001770500000000, 0.0001293700000000, 0.0005248700000000 ] - [ 0.0003484600000000, -0.0001677300000000, -0.0003165500000000 ] - [ 0.0002557000000000, -0.0007701300000000, -0.0015251300000000 ] - [ -0.0007034600000000, 0.0003040400000000, 0.0005710700000000 ] - [ -0.0002686600000000, 0.0002612900000000, -0.0006579300000000 ] - [ 0.0005945600000000, -0.0003110200000000, 0.0004969900000000 ] - [ 0.0000365100000000, -0.0005138600000000, 0.0004458800000000 ] - [ -0.0005723900000000, 0.0002329800000000, 0.0008378200000000 ] - [ 0.0002625700000000, -0.0006538500000000, 0.0005492200000000 ] - [ 0.0000016700000000, 0.0000711600000000, -0.0003649500000000 ] - [ -0.0003012100000000, 0.0010507100000000, 0.0016504400000000 ] - [ -0.0056842400000000, 0.0054442700000000, 0.0097825700000000 ] - [ 0.0183571400000000, 0.0590971300000000, -0.1348626600000000 ] - [ -0.0009639400000000, 0.0006772500000000, 0.0024929500000000 ] - [ 0.0016893800000000, 0.0007145500000000, -0.0000634200000000 ] - [ 0.0035657100000000, -0.0005467300000000, -0.0006486800000000 ] - [ -0.0017279000000000, -0.0007284900000000, -0.0000531800000000 ] - [ -0.0022208500000000, -0.0013625800000000, -0.0006620100000000 ] - [ 0.0006995500000000, -0.0022552300000000, -0.0005583100000000 ] - [ 0.0009629300000000, -0.0008985300000000, 0.0018151200000000 ] - [ 0.0006884500000000, 0.0014841300000000, -0.0003906800000000 ] - [ 0.0008736900000000, 0.0008681300000000, -0.0017140500000000 ] - [ -0.0008143400000000, -0.0014039100000000, -0.0005121100000000 ] - [ -0.0008615300000000, -0.0010565600000000, -0.0014071600000000 ] - [ 0.0009641800000000, -0.0009681400000000, 0.0015934100000000 ] - [ 0.0014115900000000, -0.0012299100000000, 0.0015713900000000 ] - [ -0.0011168700000000, 0.0008438000000000, 0.0010629500000000 ] - [ -0.0015405700000000, 0.0006472300000000, 0.0010622900000000 ] - [ -0.0020316000000000, 0.0027741300000000, 0.0002238400000000 ] - [ 0.0000262600000000, -0.0002741000000000, 0.0005234500000000 ] - [ -0.0002381100000000, 0.0001719100000000, 0.0004396800000000 ] - [ -0.0002802200000000, 0.0004474400000000, -0.0004596500000000 ] - [ 0.0001104500000000, -0.0002116800000000, 0.0003581300000000 ] - [ -0.0004002400000000, -0.0004568600000000, -0.0004070900000000 ] - [ -0.0000675800000000, 0.0000194800000000, -0.0005369000000000 ] - [ 0.0004040900000000, -0.0006435300000000, 0.0002869400000000 ] - [ 0.0011313000000000, -0.0012937700000000, 0.0014437700000000 ] - [ 0.0009646700000000, -0.0009841600000000, 0.0009251600000000 ] - [ 0.0001787000000000, 0.0001518600000000, 0.0001673500000000 ] - [ -0.0005199900000000, 0.0007166500000000, 0.0004873000000000 ] - [ 0.0001290400000000, -0.0002204800000000, 0.0003777900000000 ] - [ 0.0101045600000000, -0.0042323200000000, 0.0041003800000000 ] - [ -0.0000842800000000, 0.0002267400000000, 0.0001448700000000 ] - [ 0.0005033800000000, -0.0002714500000000, -0.0003864900000000 ] - [ -0.0022729400000000, -0.0016976100000000, 0.0002552200000000 ] - [ 0.0007885200000000, 0.0008153300000000, 0.0009527900000000 ] - [ -0.0006775200000000, -0.0006651900000000, -0.0009431500000000 ] - [ -0.0078447400000000, -0.0097785300000000, -0.0064638500000000 ] - [ 0.0009294400000000, 0.0009996900000000, -0.0009798100000000 ] - [ 0.0008190400000000, 0.0000370700000000, -0.0013297200000000 ] - [ -0.0001799800000000, 0.0003549100000000, 0.0012341900000000 ] - [ -0.0015823100000000, 0.0013855000000000, 0.0013484100000000 ] - [ -0.0002647300000000, -0.0005334800000000, -0.0011671500000000 ] - [ -0.0010883100000000, -0.0012877900000000, -0.0010173600000000 ] - [ 0.0033767700000000, 0.0038043000000000, -0.0013130200000000 ] - [ -0.0002438100000000, -0.0002564800000000, -0.0003757900000000 ] - [ -0.0013031900000000, 0.0014166300000000, 0.0014780900000000 ] - [ -0.0008273800000000, 0.0013476400000000, 0.0009185300000000 ] - [ -0.0001798400000000, -0.0011824500000000, 0.0005839500000000 ] - [ 0.0003599500000000, 0.0003205100000000, -0.0000678300000000 ] - [ -0.0005911900000000, -0.0002369000000000, 0.0000291600000000 ] - [ -0.0007459400000000, 0.0015247100000000, 0.0001215600000000 ] - [ -0.0012588100000000, 0.0007694000000000, -0.0001165700000000 ] - [ -0.0007926000000000, 0.0014155900000000, 0.0020635000000000 ] - [ 0.0015219400000000, -0.0012613600000000, -0.0008467400000000 ] - [ -0.0136910000000000, -0.0516818400000000, 0.1132627000000000 ] - [ -0.0014065600000000, -0.0009894600000000, -0.0025671400000000 ] - [ -0.0004364700000000, -0.0013107100000000, -0.0018800600000000 ] - [ 0.0013093900000000, 0.0011975800000000, -0.0004692900000000 ] - [ 0.0000338800000000, 0.0005861600000000, -0.0019922100000000 ] - [ -0.0016313100000000, -0.0015622500000000, 0.0020739900000000 ] - [ 0.0018610400000000, -0.0002518900000000, 0.0003610600000000 ] - [ -0.0010973600000000, -0.0005000200000000, -0.0014633700000000 ] - [ -0.0008793800000000, -0.0004419500000000, -0.0000632200000000 ] - [ 0.0012592700000000, 0.0004110700000000, -0.0013668700000000 ] - [ 0.0012250400000000, 0.0005982200000000, -0.0006526800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008503800000000, -0.0001759400000000, -0.0017723400000000 ] - [ 0.0000760300000000, -0.0000385100000000, 0.0002223700000000 ] - [ -0.0000207700000000, 0.0000031700000000, 0.0005655100000000 ] - [ -0.0000398100000000, 0.0001506000000000, -0.0003529600000000 ] - [ -0.0000340800000000, 0.0000199500000000, 0.0006350000000000 ] - [ -0.0000452400000000, 0.0001010500000000, 0.0000664700000000 ] - [ 0.0000499900000000, 0.0000338400000000, 0.0000014400000000 ] - [ 0.0001170200000000, -0.0018220400000000, 0.0006009400000000 ] - [ -0.0002410800000000, -0.0004284900000000, -0.0004621800000000 ] - [ 0.0001651000000000, 0.0003179600000000, 0.0005930600000000 ] - [ 0.0000225200000000, -0.0000972600000000, 0.0004030800000000 ] - [ 0.0009486400000000, -0.0011037300000000, -0.0045043500000000 ] - [ -0.0001318400000000, -0.0000643100000000, -0.0000302500000000 ] - [ -0.0000637300000000, -0.0000600300000000, 0.0000463900000000 ] - [ -0.0000849700000000, -0.0000004500000000, 0.0002193800000000 ] - [ -0.0000564600000000, -0.0001533300000000, -0.0002344800000000 ] - [ 0.0002012500000000, -0.0014737500000000, -0.0041447600000000 ] - [ 0.0004161000000000, -0.0003477000000000, 0.0018245100000000 ] - [ -0.0004038700000000, 0.0000657900000000, 0.0008185400000000 ] - [ -0.0017362900000000, 0.0009962100000000, -0.0003604100000000 ] - [ 0.0004211400000000, -0.0002063500000000, 0.0010002900000000 ] - [ 0.0004194600000000, 0.0000084000000000, -0.0002239900000000 ] - [ 0.0001262500000000, 0.0003574400000000, -0.0003435400000000 ] - [ 0.0002352200000000, 0.0003726400000000, -0.0003134300000000 ] - [ 0.0000029400000000, -0.0007155500000000, 0.0001157200000000 ] - [ 0.0001337400000000, -0.0004039300000000, 0.0004622100000000 ] - [ -0.0000906500000000, 0.0007800400000000, -0.0000359600000000 ] - [ -0.0002191300000000, 0.0004208700000000, 0.0005652700000000 ] - [ -0.0004482800000000, -0.0000680100000000, 0.0001236700000000 ] - [ 0.0002897500000000, -0.0012167700000000, -0.0015408600000000 ] - [ 0.0004709400000000, 0.0001070000000000, 0.0000270100000000 ] - [ -0.0006294000000000, -0.0011631300000000, -0.0006976700000000 ] - [ -0.0003543800000000, 0.0005042800000000, 0.0002554000000000 ] - [ 0.0009042800000000, 0.0005697400000000, 0.0007302800000000 ] - [ 0.0003774400000000, 0.0001913500000000, 0.0003383900000000 ] - [ -0.0014604500000000, -0.0001774800000000, 0.0006344200000000 ] - [ -0.0002681500000000, -0.0000871100000000, 0.0004295000000000 ] - [ -0.0001915000000000, -0.0001623500000000, -0.0000635500000000 ] - [ 0.0000426000000000, -0.0005402500000000, 0.0000815100000000 ] - [ -0.0001302700000000, -0.0003354700000000, -0.0002938000000000 ] - [ 0.0002478400000000, -0.0000465000000000, -0.0003211400000000 ] - [ -0.0000239200000000, 0.0002345900000000, 0.0003223400000000 ] - [ 0.0013847500000000, 0.0015286700000000, -0.0022097300000000 ] - [ -0.0000061000000000, -0.0002244900000000, 0.0006638300000000 ] - [ 0.0002550000000000, -0.0000672300000000, 0.0002591000000000 ] - [ -0.0010596500000000, 0.0013154700000000, -0.0029433600000000 ] - [ -0.0002993500000000, 0.0000651500000000, 0.0002413800000000 ] - [ -0.0003966400000000, -0.0003613900000000, -0.0004617500000000 ] - [ 0.0019953800000000, -0.0016601200000000, 0.0013837300000000 ] - [ 0.0008449600000000, -0.0008209600000000, 0.0010590500000000 ] - [ 0.0002089800000000, 0.0004981100000000, -0.0004066500000000 ] - [ -0.0000112100000000, 0.0001567900000000, 0.0004212600000000 ] - [ -0.0001255900000000, -0.0004423900000000, -0.0003619800000000 ] - [ -0.0002640100000000, -0.0000970500000000, 0.0005284300000000 ] - [ -0.0005957300000000, 0.0007351200000000, 0.0013924100000000 ] - [ 0.0003691600000000, -0.0003402300000000, -0.0007103000000000 ] - [ 0.0005976700000000, -0.0002200100000000, 0.0005117200000000 ] - [ -0.0002554000000000, 0.0003431000000000, -0.0006313300000000 ] - [ 0.0003155000000000, 0.0004855900000000, -0.0003198200000000 ] - [ 0.0009087900000000, -0.0002684700000000, -0.0006995000000000 ] - [ -0.0003185400000000, 0.0003464200000000, -0.0007184100000000 ] - [ -0.0000661200000000, -0.0003611100000000, 0.0001833400000000 ] - [ 0.0003550900000000, -0.0007444400000000, -0.0018165500000000 ] - [ 0.0058028700000000, -0.0051861500000000, -0.0100680000000000 ] - [ -0.0207681000000000, -0.0594678400000000, 0.1409159500000000 ] - [ -0.0006928600000000, 0.0018458700000000, -0.0004759000000000 ] - [ 0.0008622500000000, 0.0009338400000000, -0.0018999800000000 ] - [ -0.0010483000000000, 0.0022233600000000, -0.0013371900000000 ] - [ -0.0008334900000000, -0.0009186900000000, -0.0018958100000000 ] - [ -0.0002767400000000, -0.0002673900000000, -0.0013685500000000 ] - [ 0.0009594600000000, -0.0002542100000000, 0.0025894200000000 ] - [ 0.0006919700000000, -0.0016294100000000, 0.0001909200000000 ] - [ 0.0009647000000000, 0.0010548400000000, -0.0015964800000000 ] - [ 0.0007799200000000, 0.0016643400000000, -0.0002821300000000 ] - [ -0.0008403800000000, -0.0011259800000000, -0.0014913900000000 ] - [ -0.0008029700000000, -0.0014324500000000, -0.0006688200000000 ] - [ 0.0015833600000000, -0.0006820800000000, 0.0003786700000000 ] - [ 0.0011487100000000, -0.0004167700000000, 0.0003786600000000 ] - [ -0.0014403600000000, 0.0008049900000000, 0.0008900700000000 ] - [ -0.0010123300000000, 0.0010023900000000, 0.0009015600000000 ] - [ 0.0015651200000000, -0.0027704000000000, -0.0003575400000000 ] - [ -0.0005017700000000, 0.0003036000000000, -0.0006383800000000 ] - [ 0.0002305900000000, 0.0002918600000000, -0.0003077800000000 ] - [ 0.0002034100000000, -0.0000077000000000, 0.0006204400000000 ] - [ -0.0001184600000000, -0.0002564300000000, -0.0002332200000000 ] - [ 0.0004052200000000, -0.0000066300000000, 0.0005390200000000 ] - [ 0.0005460100000000, -0.0000504800000000, 0.0004259000000000 ] - [ 0.0000701500000000, 0.0006235400000000, -0.0004053300000000 ] - [ 0.0008793000000000, -0.0008956800000000, 0.0009188500000000 ] - [ 0.0010387200000000, -0.0011967100000000, 0.0014375300000000 ] - [ -0.0006553800000000, -0.0001985500000000, -0.0000570900000000 ] - [ 0.0000483400000000, -0.0007408300000000, -0.0003689800000000 ] - [ -0.0001514500000000, -0.0002382100000000, -0.0005147500000000 ] - [ -0.0102212900000000, 0.0037891000000000, -0.0042421100000000 ] - [ 0.0000993500000000, 0.0002359800000000, -0.0002786800000000 ] - [ -0.0004729400000000, 0.0007283200000000, 0.0002443100000000 ] - [ 0.0019374100000000, 0.0017322800000000, -0.0001132900000000 ] - [ -0.0011303000000000, -0.0007843500000000, -0.0008187300000000 ] - [ -0.0013194700000000, -0.0015037700000000, -0.0014157800000000 ] - [ 0.0059001400000000, 0.0076298900000000, 0.0042309600000000 ] - [ 0.0010693200000000, 0.0011736500000000, -0.0013815700000000 ] - [ 0.0011676100000000, 0.0021210700000000, -0.0010282900000000 ] - [ -0.0020410000000000, 0.0016798500000000, 0.0011336400000000 ] - [ -0.0006203600000000, 0.0006358000000000, 0.0010174200000000 ] - [ -0.0019330200000000, -0.0014838600000000, -0.0011980500000000 ] - [ -0.0011221100000000, -0.0007420100000000, -0.0013510300000000 ] - [ -0.0011479500000000, -0.0017613000000000, -0.0010537500000000 ] - [ 0.0024486800000000, 0.0022819500000000, -0.0019890000000000 ] - [ -0.0006961400000000, 0.0007571900000000, 0.0008824000000000 ] - [ -0.0011286600000000, 0.0007705600000000, 0.0014334700000000 ] - [ 0.0006488700000000, 0.0011863300000000, -0.0004606600000000 ] - [ 0.0001178100000000, -0.0002870700000000, 0.0001792500000000 ] - [ -0.0006916800000000, 0.0024415600000000, 0.0015652600000000 ] - [ -0.0005381400000000, 0.0006759700000000, 0.0014762800000000 ] - [ -0.0009415900000000, 0.0005123300000000, 0.0017083300000000 ] - [ -0.0014067500000000, -0.0001466900000000, -0.0004790700000000 ] - [ 0.0006829400000000, -0.0000185200000000, 0.0024271500000000 ] - [ 0.0167108100000000, 0.0532935800000000, -0.1160250100000000 ] - [ 0.0001367700000000, -0.0012083600000000, 0.0010117600000000 ] - [ -0.0008485400000000, -0.0008901500000000, 0.0002848200000000 ] - [ -0.0000518200000000, 0.0010133100000000, -0.0010798900000000 ] - [ 0.0012573800000000, 0.0016141600000000, 0.0003966100000000 ] - [ 0.0029049600000000, -0.0006410500000000, -0.0004776700000000 ] - [ -0.0005774700000000, -0.0019519900000000, 0.0012330500000000 ] - [ -0.0011012300000000, -0.0007821900000000, -0.0001262400000000 ] - [ -0.0013206000000000, -0.0008358400000000, -0.0015274400000000 ] - [ 0.0009368800000000, 0.0008699200000000, -0.0002216600000000 ] - [ 0.0009733000000000, 0.0006753400000000, -0.0009283600000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001540900000000, -0.0011249600000000, -0.0004500900000000 ] - [ 0.0000518100000000, -0.0000887700000000, -0.0002231500000000 ] - [ -0.0000020500000000, 0.0000165000000000, 0.0003126900000000 ] - [ -0.0000391900000000, 0.0000063100000000, 0.0002817900000000 ] - [ -0.0000360100000000, 0.0000159800000000, 0.0001631800000000 ] - [ -0.0000250400000000, -0.0000154000000000, 0.0001640800000000 ] - [ 0.0000132500000000, -0.0007059200000000, -0.0003585500000000 ] - [ 0.0000068100000000, -0.0002016200000000, -0.0000239600000000 ] - [ 0.0000075100000000, 0.0002113100000000, -0.0000809600000000 ] - [ 0.0000165700000000, 0.0001120600000000, 0.0000546500000000 ] - [ 0.0000303900000000, 0.0001339700000000, -0.0000088800000000 ] - [ 0.0000590700000000, 0.0002744400000000, -0.0000096100000000 ] - [ -0.0009155900000000, 0.0000695600000000, 0.0001207400000000 ] - [ -0.0000317500000000, 0.0000164600000000, -0.0000055800000000 ] - [ -0.0004470600000000, 0.0000023600000000, 0.0001885600000000 ] - [ -0.0001757100000000, -0.0000108400000000, -0.0001750300000000 ] - [ 0.0039498300000000, -0.0033093600000000, 0.0025848500000000 ] - [ -0.0000568900000000, -0.0004788400000000, -0.0001304600000000 ] - [ -0.0005668400000000, 0.0001612300000000, 0.0002844700000000 ] - [ -0.0006410800000000, 0.0001991800000000, 0.0003015400000000 ] - [ 0.0004947300000000, -0.0000575800000000, 0.0002971100000000 ] - [ 0.0005438900000000, -0.0001161600000000, 0.0003000700000000 ] - [ 0.0004630300000000, 0.0008385800000000, -0.0003466200000000 ] - [ 0.0001291200000000, 0.0004412400000000, -0.0002676900000000 ] - [ -0.0002674600000000, -0.0000017900000000, 0.0003069500000000 ] - [ 0.0001113000000000, -0.0004202000000000, 0.0003768900000000 ] - [ -0.0003594600000000, 0.0003545300000000, 0.0002805800000000 ] - [ -0.0001484500000000, 0.0004205100000000, 0.0003582100000000 ] - [ -0.0001758500000000, -0.0003103200000000, 0.0000737700000000 ] - [ 0.0011936500000000, -0.0018731100000000, 0.0018694000000000 ] - [ 0.0004042600000000, -0.0000005400000000, -0.0003679400000000 ] - [ 0.0002573400000000, -0.0000499700000000, -0.0002907600000000 ] - [ 0.0022363800000000, 0.0011770400000000, -0.0021887500000000 ] - [ 0.0001522400000000, 0.0003104600000000, -0.0000180700000000 ] - [ 0.0000961300000000, 0.0001420200000000, -0.0000076300000000 ] - [ 0.0000199400000000, 0.0000377400000000, 0.0001936100000000 ] - [ -0.0001773400000000, 0.0006218200000000, 0.0003205200000000 ] - [ -0.0001834100000000, -0.0000167100000000, 0.0000564000000000 ] - [ -0.0000633100000000, -0.0003485000000000, -0.0002019600000000 ] - [ -0.0000252300000000, -0.0002928800000000, -0.0001069200000000 ] - [ 0.0003288200000000, 0.0007281500000000, -0.0001967000000000 ] - [ 0.0000310900000000, 0.0003013200000000, 0.0001557600000000 ] - [ -0.0003403300000000, -0.0001416700000000, 0.0000550200000000 ] - [ -0.0001448600000000, -0.0002641600000000, 0.0001064000000000 ] - [ 0.0004513400000000, -0.0000108200000000, -0.0000990100000000 ] - [ 0.0010864300000000, 0.0011698900000000, 0.0008040300000000 ] - [ -0.0003085300000000, 0.0000538800000000, -0.0000238900000000 ] - [ -0.0003534300000000, 0.0000130900000000, -0.0000271800000000 ] - [ 0.0007389900000000, -0.0005407400000000, 0.0012316100000000 ] - [ 0.0009789700000000, -0.0009219200000000, 0.0011654600000000 ] - [ 0.0001142600000000, 0.0002916600000000, -0.0000699700000000 ] - [ 0.0001175600000000, 0.0000276600000000, 0.0001757500000000 ] - [ 0.0000807300000000, -0.0000946400000000, -0.0000262300000000 ] - [ 0.0010480400000000, 0.0003288700000000, 0.0011811000000000 ] - [ 0.0002108900000000, -0.0001605500000000, -0.0002111500000000 ] - [ -0.0000412100000000, -0.0000765300000000, -0.0001418900000000 ] - [ 0.0025708700000000, -0.0052431600000000, 0.0001410000000000 ] - [ 0.0000420900000000, 0.0000859000000000, -0.0002600800000000 ] - [ 0.0001771800000000, -0.0000646200000000, 0.0001106200000000 ] - [ 0.0002786700000000, -0.0000236700000000, -0.0000342000000000 ] - [ -0.0000060400000000, -0.0003095200000000, -0.0000705100000000 ] - [ -0.0000527500000000, -0.0001038900000000, -0.0001412100000000 ] - [ 0.0000956300000000, 0.0000373200000000, -0.0000638700000000 ] - [ 0.0004127700000000, -0.0002851700000000, -0.0006895900000000 ] - [ 0.0002944500000000, 0.0000789900000000, -0.0007976200000000 ] - [ -0.0007962100000000, 0.0011094700000000, 0.0012810500000000 ] - [ 0.0013059500000000, 0.0007936800000000, -0.0010027900000000 ] - [ 0.0014677500000000, 0.0007859100000000, -0.0007322500000000 ] - [ -0.0012955400000000, -0.0008679600000000, -0.0010326000000000 ] - [ -0.0014234000000000, -0.0008700100000000, -0.0007740300000000 ] - [ 0.0007574300000000, -0.0011766100000000, 0.0013066700000000 ] - [ 0.0007942800000000, -0.0013826500000000, 0.0008231100000000 ] - [ 0.0011043000000000, 0.0009941500000000, -0.0013991200000000 ] - [ 0.0008234600000000, 0.0013097400000000, -0.0008859800000000 ] - [ -0.0007084900000000, -0.0010196200000000, -0.0014155200000000 ] - [ -0.0007993900000000, -0.0013491200000000, -0.0007317200000000 ] - [ 0.0027295900000000, -0.0042786100000000, -0.0030495200000000 ] - [ 0.0011994700000000, -0.0007750000000000, 0.0009729500000000 ] - [ -0.0009210800000000, 0.0009258000000000, 0.0014801100000000 ] - [ -0.0012080900000000, 0.0008434600000000, 0.0009820200000000 ] - [ -0.0356771700000000, 0.0385845500000000, 0.0106667200000000 ] - [ -0.0003589800000000, 0.0002265400000000, -0.0000448700000000 ] - [ 0.0002862500000000, 0.0003080600000000, -0.0000429300000000 ] - [ 0.0003963300000000, 0.0002789300000000, -0.0000658700000000 ] - [ -0.0001008800000000, -0.0003121200000000, 0.0000085600000000 ] - [ 0.0001677100000000, -0.0002812500000000, 0.0002140500000000 ] - [ 0.0000345300000000, 0.0006991900000000, -0.0002528600000000 ] - [ 0.0002283600000000, 0.0000808100000000, -0.0001071600000000 ] - [ 0.0011734900000000, -0.0013329800000000, 0.0011852500000000 ] - [ 0.0011001800000000, -0.0011899400000000, 0.0012039000000000 ] - [ -0.0001583600000000, -0.0000322900000000, 0.0000800100000000 ] - [ -0.0001666100000000, -0.0000517300000000, 0.0000242500000000 ] - [ 0.0002677300000000, -0.0005065000000000, 0.0009596900000000 ] - [ -0.0002176600000000, -0.0005085100000000, -0.0007000000000000 ] - [ -0.0001536300000000, 0.0002482300000000, -0.0001098500000000 ] - [ 0.0000355300000000, 0.0002456000000000, -0.0001059400000000 ] - [ -0.0007235100000000, -0.0006451800000000, -0.0001629400000000 ] - [ -0.0003860700000000, -0.0001453900000000, -0.0001004900000000 ] - [ -0.0009149600000000, -0.0009418300000000, -0.0011103600000000 ] - [ -0.0005082200000000, -0.0010678200000000, -0.0014626500000000 ] - [ 0.0006970100000000, 0.0008886000000000, -0.0013197700000000 ] - [ 0.0010885400000000, 0.0018396500000000, -0.0013777600000000 ] - [ -0.0009213600000000, 0.0009042200000000, 0.0011588600000000 ] - [ -0.0009699600000000, 0.0009162500000000, 0.0011545600000000 ] - [ -0.0099277200000000, 0.0014806800000000, 0.0007585300000000 ] - [ -0.0011750400000000, -0.0010309200000000, -0.0012382200000000 ] - [ 0.0032743300000000, 0.0021265100000000, -0.0010011700000000 ] - [ 0.0013481900000000, 0.0012271100000000, -0.0012669500000000 ] - [ -0.0011043700000000, 0.0012122000000000, 0.0011835500000000 ] - [ -0.0012922600000000, 0.0014058900000000, 0.0012562100000000 ] - [ 0.0001542900000000, -0.0006807700000000, 0.0001471400000000 ] - [ 0.0001919100000000, -0.0000538900000000, 0.0000890600000000 ] - [ 0.0289610700000000, -0.0270222600000000, -0.0120889800000000 ] - [ -0.0004678700000000, 0.0009277300000000, 0.0008454800000000 ] - [ -0.0009101600000000, 0.0009742000000000, 0.0008237300000000 ] - [ -0.0014331800000000, 0.0003124900000000, 0.0007567500000000 ] - [ 0.0004825500000000, -0.0003808000000000, 0.0005712600000000 ] - [ 0.0009574200000000, -0.0009334600000000, 0.0019480900000000 ] - [ -0.0008096800000000, -0.0010148600000000, -0.0009939700000000 ] - [ -0.0007626600000000, -0.0010879800000000, -0.0007441200000000 ] - [ 0.0014464300000000, 0.0014415800000000, -0.0006894200000000 ] - [ 0.0008517300000000, 0.0011479700000000, -0.0006538900000000 ] - [ -0.0004421500000000, -0.0022490500000000, 0.0011440900000000 ] - [ 0.0004405500000000, -0.0012401800000000, 0.0008388000000000 ] - [ -0.0011528500000000, -0.0003566600000000, -0.0003053600000000 ] - [ -0.0012104300000000, -0.0005726400000000, -0.0009386500000000 ] - [ 0.0010976600000000, 0.0003916600000000, -0.0004517700000000 ] - [ 0.0006768700000000, -0.0002877700000000, -0.0014061200000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002132000000000, 0.0011585900000000, -0.0000380800000000 ] - [ -0.0000527400000000, 0.0000877300000000, -0.0002426400000000 ] - [ 0.0000008400000000, -0.0000127400000000, 0.0001507200000000 ] - [ 0.0000402100000000, -0.0000011900000000, 0.0001807100000000 ] - [ 0.0000413600000000, -0.0000160400000000, 0.0002996300000000 ] - [ 0.0000279800000000, 0.0000153400000000, 0.0003022900000000 ] - [ -0.0000117300000000, 0.0006970000000000, -0.0001058800000000 ] - [ -0.0000059600000000, 0.0001952700000000, -0.0004381000000000 ] - [ -0.0000088000000000, -0.0002053900000000, 0.0000884000000000 ] - [ -0.0000143400000000, -0.0001066100000000, -0.0000457000000000 ] - [ -0.0000302500000000, -0.0001332500000000, -0.0000043200000000 ] - [ -0.0000661500000000, -0.0002750000000000, -0.0000022700000000 ] - [ 0.0009079400000000, -0.0000766100000000, -0.0001335500000000 ] - [ 0.0000289500000000, -0.0000204300000000, 0.0000003800000000 ] - [ 0.0004439700000000, -0.0000015300000000, -0.0001740700000000 ] - [ 0.0001755800000000, 0.0000123900000000, 0.0001868600000000 ] - [ -0.0040598800000000, 0.0022992300000000, -0.0031263100000000 ] - [ -0.0001581700000000, -0.0004085200000000, -0.0005230300000000 ] - [ -0.0003208900000000, 0.0000574800000000, 0.0003667200000000 ] - [ -0.0002435200000000, 0.0000207100000000, 0.0003480400000000 ] - [ 0.0003884200000000, -0.0001545300000000, 0.0003506600000000 ] - [ 0.0003385900000000, -0.0000964100000000, 0.0003560800000000 ] - [ -0.0002462700000000, 0.0000466400000000, -0.0003092800000000 ] - [ 0.0000893100000000, 0.0004478500000000, -0.0003853000000000 ] - [ 0.0004856300000000, -0.0008800300000000, 0.0003451800000000 ] - [ 0.0001017900000000, -0.0004659800000000, 0.0002792600000000 ] - [ 0.0001469000000000, 0.0005318000000000, 0.0003717600000000 ] - [ -0.0000667700000000, 0.0004665100000000, 0.0002986600000000 ] - [ -0.0007037100000000, 0.0000904300000000, -0.0007199800000000 ] - [ -0.0020529700000000, 0.0016495100000000, -0.0025322100000000 ] - [ 0.0004760600000000, 0.0002123900000000, -0.0002837300000000 ] - [ 0.0006260800000000, 0.0002637500000000, -0.0003600700000000 ] - [ -0.0023103600000000, -0.0006611200000000, 0.0020607600000000 ] - [ -0.0002164500000000, 0.0002559300000000, -0.0001582200000000 ] - [ 0.0004649000000000, -0.0000746100000000, 0.0001842100000000 ] - [ 0.0005431900000000, 0.0000285300000000, -0.0000193700000000 ] - [ -0.0003884300000000, -0.0006839000000000, -0.0001434900000000 ] - [ -0.0003804700000000, -0.0000520100000000, 0.0001195600000000 ] - [ 0.0001281900000000, -0.0002171100000000, 0.0000244800000000 ] - [ 0.0000898500000000, -0.0002720200000000, -0.0000719800000000 ] - [ -0.0002678300000000, -0.0001604500000000, 0.0003729600000000 ] - [ 0.0000356200000000, 0.0002592300000000, 0.0000227200000000 ] - [ 0.0002727900000000, -0.0004202600000000, 0.0001218400000000 ] - [ 0.0000771800000000, -0.0002993100000000, 0.0000718900000000 ] - [ 0.0001161200000000, -0.0000556400000000, -0.0000776000000000 ] - [ -0.0005083500000000, -0.0012362300000000, -0.0009778900000000 ] - [ -0.0002569400000000, 0.0000125400000000, -0.0001510700000000 ] - [ -0.0002102000000000, 0.0000530500000000, -0.0001475200000000 ] - [ 0.0014439700000000, -0.0014675200000000, 0.0011319400000000 ] - [ 0.0012423900000000, -0.0011160100000000, 0.0012024800000000 ] - [ -0.0001401200000000, 0.0000570200000000, 0.0001978600000000 ] - [ -0.0001689900000000, 0.0002808400000000, -0.0000088200000000 ] - [ -0.0000330000000000, -0.0002233800000000, 0.0001826300000000 ] - [ -0.0009880600000000, -0.0006095700000000, -0.0009976500000000 ] - [ -0.0005528500000000, 0.0001312200000000, 0.0000800900000000 ] - [ -0.0002996900000000, 0.0000450600000000, 0.0000085800000000 ] - [ -0.0022194200000000, 0.0053162600000000, -0.0002602300000000 ] - [ 0.0003089800000000, -0.0000629000000000, 0.0001369900000000 ] - [ 0.0001963900000000, 0.0000542300000000, -0.0000071700000000 ] - [ 0.0000636400000000, -0.0000071500000000, 0.0001674400000000 ] - [ -0.0000362200000000, -0.0000212900000000, -0.0000798800000000 ] - [ 0.0000052900000000, -0.0002123400000000, -0.0000182000000000 ] - [ -0.0000402200000000, 0.0002655900000000, -0.0001083600000000 ] - [ -0.0003544800000000, 0.0005877000000000, 0.0005136200000000 ] - [ -0.0019459700000000, 0.0024317600000000, 0.0028029300000000 ] - [ -0.0008607100000000, 0.0014123200000000, 0.0007407800000000 ] - [ 0.0012520400000000, 0.0008533100000000, -0.0009526200000000 ] - [ 0.0011189000000000, 0.0008548700000000, -0.0011724900000000 ] - [ -0.0012746100000000, -0.0007771400000000, -0.0009035900000000 ] - [ -0.0011168600000000, -0.0007826500000000, -0.0012161500000000 ] - [ 0.0008967600000000, -0.0013570900000000, 0.0006879800000000 ] - [ 0.0008566100000000, -0.0011639200000000, 0.0011521900000000 ] - [ 0.0005471800000000, 0.0015617600000000, -0.0005548600000000 ] - [ 0.0008314000000000, 0.0012189500000000, -0.0011203300000000 ] - [ -0.0009398500000000, -0.0015117000000000, -0.0005834000000000 ] - [ -0.0008587100000000, -0.0011656700000000, -0.0013004600000000 ] - [ -0.0001439400000000, 0.0026692300000000, 0.0049741400000000 ] - [ 0.0013704400000000, -0.0008694000000000, 0.0009608800000000 ] - [ -0.0016378600000000, 0.0007234300000000, 0.0004729300000000 ] - [ -0.0013524100000000, 0.0008037900000000, 0.0009700300000000 ] - [ 0.0347660100000000, -0.0386397400000000, -0.0109866200000000 ] - [ -0.0001220100000000, -0.0001796800000000, -0.0000633500000000 ] - [ -0.0002831200000000, 0.0001602400000000, 0.0001702300000000 ] - [ -0.0004274600000000, 0.0001764500000000, 0.0002065800000000 ] - [ 0.0000585300000000, -0.0001681600000000, 0.0001013400000000 ] - [ -0.0001544100000000, -0.0001808800000000, -0.0000790700000000 ] - [ 0.0004418600000000, -0.0007304800000000, 0.0001404800000000 ] - [ 0.0002478900000000, -0.0001093200000000, -0.0000078700000000 ] - [ 0.0008601000000000, -0.0008854100000000, 0.0011826800000000 ] - [ 0.0008967500000000, -0.0009808500000000, 0.0011564000000000 ] - [ -0.0003304600000000, -0.0000428600000000, 0.0000162100000000 ] - [ -0.0003074800000000, 0.0000212500000000, 0.0000903800000000 ] - [ -0.0002937600000000, 0.0000490600000000, -0.0010959800000000 ] - [ 0.0001938200000000, 0.0000490000000000, 0.0005576200000000 ] - [ 0.0001416200000000, 0.0002226700000000, -0.0000115100000000 ] - [ -0.0000353000000000, 0.0002219100000000, -0.0000232800000000 ] - [ 0.0004010400000000, 0.0006883400000000, 0.0003160900000000 ] - [ 0.0000315400000000, 0.0001675900000000, 0.0002210400000000 ] - [ -0.0010789100000000, -0.0012218500000000, -0.0012475300000000 ] - [ -0.0014799100000000, -0.0010999200000000, -0.0009027900000000 ] - [ 0.0013159500000000, 0.0013031900000000, -0.0010470100000000 ] - [ 0.0009132300000000, 0.0003428900000000, -0.0009846000000000 ] - [ -0.0013243200000000, 0.0011521400000000, 0.0012161600000000 ] - [ -0.0012371300000000, 0.0011090900000000, 0.0012116300000000 ] - [ 0.0076994100000000, -0.0035323100000000, -0.0031354900000000 ] - [ -0.0010478400000000, -0.0010095200000000, -0.0011323600000000 ] - [ -0.0010272100000000, -0.0000801300000000, -0.0013644400000000 ] - [ 0.0008623600000000, 0.0008029800000000, -0.0011011300000000 ] - [ -0.0009024100000000, 0.0009714800000000, 0.0011798100000000 ] - [ -0.0006922400000000, 0.0007476000000000, 0.0010995700000000 ] - [ 0.0003110900000000, 0.0006750900000000, -0.0000181900000000 ] - [ 0.0002894600000000, 0.0000990100000000, 0.0000171900000000 ] - [ -0.0300381900000000, 0.0293867600000000, 0.0138018700000000 ] - [ -0.0008163700000000, 0.0012722600000000, 0.0007489300000000 ] - [ -0.0012882300000000, 0.0003108200000000, 0.0007678300000000 ] - [ -0.0007663600000000, 0.0009628700000000, 0.0008301800000000 ] - [ 0.0017208900000000, -0.0008911100000000, 0.0010079900000000 ] - [ 0.0012417800000000, -0.0003413200000000, -0.0003569200000000 ] - [ -0.0004799300000000, -0.0011842300000000, -0.0005991700000000 ] - [ -0.0005199200000000, -0.0011137400000000, -0.0008488000000000 ] - [ -0.0001684500000000, 0.0007626700000000, -0.0008966300000000 ] - [ 0.0004401700000000, 0.0010529200000000, -0.0009359700000000 ] - [ 0.0017111800000000, 0.0000325300000000, 0.0004493300000000 ] - [ 0.0008432600000000, -0.0009630300000000, 0.0007539700000000 ] - [ -0.0010452800000000, -0.0009227500000000, -0.0012789600000000 ] - [ -0.0009887200000000, -0.0007008400000000, -0.0006472400000000 ] - [ 0.0010998700000000, 0.0008854200000000, -0.0011317100000000 ] - [ 0.0015181600000000, 0.0015573500000000, -0.0001782400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005946500000000, 0.0033765900000000, 0.0004831500000000 ] - [ -0.0001125000000000, 0.0002039900000000, -0.0003075000000000 ] - [ -0.0000486500000000, -0.0001379800000000, 0.0000890900000000 ] - [ -0.0002036200000000, -0.0004093000000000, 0.0000279400000000 ] - [ -0.0002626000000000, -0.0001641100000000, 0.0006364000000000 ] - [ -0.0000943500000000, -0.0002154200000000, 0.0001429300000000 ] - [ -0.0006207100000000, 0.0010724100000000, -0.0008898600000000 ] - [ -0.0000358400000000, 0.0005341500000000, -0.0003799200000000 ] - [ 0.0003329200000000, -0.0005569900000000, 0.0000414900000000 ] - [ -0.0000011600000000, -0.0002577900000000, -0.0001026000000000 ] - [ 0.0000141800000000, -0.0003429400000000, 0.0000762600000000 ] - [ 0.0000490500000000, -0.0006340100000000, -0.0000802700000000 ] - [ 0.0013832800000000, 0.0007737900000000, -0.0000204300000000 ] - [ 0.0000587700000000, 0.0001839200000000, -0.0001143100000000 ] - [ 0.0010447000000000, 0.0000618100000000, -0.0005147800000000 ] - [ 0.0004006900000000, 0.0006041700000000, 0.0004675000000000 ] - [ -0.0010340900000000, 0.0008248800000000, -0.0014444600000000 ] - [ -0.0001825200000000, -0.0003882400000000, -0.0007628000000000 ] - [ -0.0002281500000000, -0.0000410300000000, 0.0004086300000000 ] - [ -0.0002289100000000, -0.0002358900000000, 0.0002763600000000 ] - [ 0.0003479500000000, -0.0003945300000000, 0.0006982800000000 ] - [ 0.0004468500000000, -0.0004908200000000, 0.0001451400000000 ] - [ -0.0009822300000000, -0.0005915900000000, -0.0004217800000000 ] - [ 0.0000407100000000, 0.0004677200000000, -0.0003621800000000 ] - [ 0.0008190700000000, -0.0018448100000000, 0.0002696600000000 ] - [ 0.0000832500000000, -0.0005043200000000, 0.0001993200000000 ] - [ -0.0005833800000000, 0.0005925300000000, 0.0005823000000000 ] - [ -0.0000933100000000, 0.0004372300000000, 0.0000613600000000 ] - [ -0.0010444000000000, 0.0002446800000000, -0.0015320100000000 ] - [ -0.0028001500000000, 0.0044718600000000, -0.0036210000000000 ] - [ 0.0005153300000000, 0.0003185500000000, -0.0003696200000000 ] - [ 0.0006542800000000, 0.0004721600000000, -0.0002721400000000 ] - [ -0.0011318200000000, 0.0015808800000000, 0.0016930200000000 ] - [ -0.0001038200000000, 0.0003197500000000, -0.0004549100000000 ] - [ 0.0004893900000000, 0.0000262800000000, 0.0001291400000000 ] - [ 0.0004504100000000, 0.0001409300000000, -0.0001664100000000 ] - [ 0.0001018900000000, -0.0016818900000000, -0.0008845200000000 ] - [ -0.0003073300000000, -0.0001003900000000, 0.0003394200000000 ] - [ 0.0001860100000000, -0.0003198300000000, 0.0000870700000000 ] - [ 0.0000828300000000, -0.0002742100000000, 0.0000021800000000 ] - [ -0.0002259300000000, -0.0013826100000000, 0.0009067700000000 ] - [ 0.0001000100000000, 0.0001993300000000, -0.0000954900000000 ] - [ 0.0003191600000000, -0.0002740800000000, 0.0003612000000000 ] - [ 0.0001100300000000, -0.0002933200000000, 0.0000427000000000 ] - [ 0.0000699300000000, 0.0000035800000000, -0.0000432500000000 ] - [ 0.0003048400000000, -0.0006575800000000, -0.0009181800000000 ] - [ -0.0002646400000000, -0.0000378900000000, -0.0002544900000000 ] - [ -0.0002563300000000, -0.0000809600000000, -0.0002005400000000 ] - [ 0.0010855900000000, 0.0009750500000000, 0.0008287200000000 ] - [ 0.0011093200000000, -0.0009996100000000, 0.0013052400000000 ] - [ -0.0002621100000000, -0.0000787100000000, 0.0003894600000000 ] - [ -0.0001899700000000, 0.0007128200000000, -0.0004216800000000 ] - [ -0.0003541100000000, -0.0006609900000000, 0.0001124300000000 ] - [ 0.0022755500000000, 0.0001731200000000, 0.0017078600000000 ] - [ -0.0002933700000000, -0.0002081700000000, -0.0002991100000000 ] - [ -0.0003169900000000, -0.0000154400000000, 0.0000648800000000 ] - [ -0.0072327500000000, 0.0055919600000000, -0.0072297400000000 ] - [ 0.0004248200000000, -0.0001543700000000, 0.0004000500000000 ] - [ 0.0002897100000000, 0.0002451100000000, -0.0001624300000000 ] - [ 0.0000804900000000, 0.0000991200000000, 0.0001402100000000 ] - [ 0.0000753400000000, 0.0003839400000000, 0.0002761900000000 ] - [ -0.0002223700000000, 0.0002368400000000, -0.0003304500000000 ] - [ -0.0001328700000000, 0.0002599700000000, -0.0000884200000000 ] - [ -0.0005989900000000, 0.0009736800000000, 0.0009310800000000 ] - [ -0.0025751600000000, 0.0018680200000000, 0.0037838800000000 ] - [ -0.0008767500000000, 0.0014393300000000, 0.0007025300000000 ] - [ 0.0012940700000000, 0.0008992200000000, -0.0008671800000000 ] - [ 0.0010932900000000, 0.0009980400000000, -0.0013728100000000 ] - [ -0.0013684400000000, -0.0006768000000000, -0.0007468600000000 ] - [ -0.0014531600000000, -0.0003583100000000, -0.0007566100000000 ] - [ 0.0008803100000000, -0.0009121000000000, 0.0009666500000000 ] - [ 0.0009398900000000, -0.0009527300000000, 0.0016238000000000 ] - [ 0.0002521100000000, 0.0023271400000000, 0.0001975900000000 ] - [ 0.0008431200000000, 0.0011470300000000, -0.0012977700000000 ] - [ -0.0008911700000000, -0.0019788900000000, -0.0008306900000000 ] - [ -0.0007357600000000, -0.0015386800000000, -0.0002955700000000 ] - [ -0.0032949500000000, -0.0065265200000000, 0.0111864900000000 ] - [ 0.0012496100000000, -0.0010815700000000, 0.0011262400000000 ] - [ -0.0016711000000000, 0.0006569900000000, 0.0004882000000000 ] - [ -0.0012486100000000, 0.0007037600000000, 0.0010825800000000 ] - [ 0.0392293800000000, -0.1301668400000000, -0.0395598100000000 ] - [ -0.0000328100000000, -0.0004152300000000, -0.0000459300000000 ] - [ -0.0003767900000000, 0.0001446700000000, 0.0002431400000000 ] - [ 0.0002700800000000, 0.0003826400000000, -0.0000437900000000 ] - [ 0.0003638500000000, 0.0000518600000000, 0.0002173100000000 ] - [ -0.0002975900000000, 0.0001798300000000, -0.0001909400000000 ] - [ 0.0009490900000000, -0.0008559900000000, 0.0000983600000000 ] - [ 0.0003266500000000, -0.0003176200000000, 0.0000900200000000 ] - [ 0.0006162300000000, -0.0004427700000000, 0.0011790000000000 ] - [ 0.0006998100000000, -0.0005417200000000, 0.0010791700000000 ] - [ -0.0002400000000000, 0.0000846200000000, -0.0000262600000000 ] - [ -0.0001956200000000, 0.0003452600000000, 0.0003066300000000 ] - [ -0.0007539400000000, -0.0004332000000000, -0.0017790400000000 ] - [ -0.0007691100000000, 0.0000623200000000, 0.0010503400000000 ] - [ 0.0002948500000000, 0.0002638700000000, 0.0001040800000000 ] - [ 0.0002979100000000, 0.0000828500000000, -0.0001818000000000 ] - [ 0.0008162500000000, 0.0024897200000000, 0.0004496500000000 ] - [ 0.0001395900000000, 0.0003427200000000, 0.0004880800000000 ] - [ -0.0012112400000000, -0.0014358400000000, -0.0012444500000000 ] - [ -0.0018141700000000, -0.0020032400000000, -0.0011863200000000 ] - [ 0.0016501100000000, 0.0016266100000000, -0.0007918800000000 ] - [ 0.0018608100000000, 0.0017291600000000, -0.0017217300000000 ] - [ -0.0012339400000000, 0.0013188300000000, 0.0011458300000000 ] - [ -0.0013507900000000, 0.0012342000000000, 0.0012601700000000 ] - [ 0.0052934900000000, 0.0072525700000000, 0.0017569900000000 ] - [ -0.0011912200000000, -0.0011539700000000, -0.0011207100000000 ] - [ -0.0005873600000000, -0.0001763800000000, -0.0012790900000000 ] - [ 0.0006828300000000, 0.0006192400000000, -0.0010233100000000 ] - [ -0.0004850100000000, 0.0006920300000000, 0.0009374300000000 ] - [ -0.0012690400000000, 0.0016009700000000, 0.0013046800000000 ] - [ 0.0009034800000000, 0.0028023600000000, -0.0006804900000000 ] - [ 0.0003079200000000, 0.0003347000000000, -0.0000063200000000 ] - [ -0.0309453100000000, 0.1110927500000000, 0.0380520900000000 ] - [ -0.0008137300000000, 0.0015514800000000, 0.0004479300000000 ] - [ -0.0015782300000000, 0.0000768700000000, 0.0004687800000000 ] - [ -0.0015349400000000, -0.0000972100000000, 0.0008727700000000 ] - [ 0.0021681900000000, -0.0011030400000000, 0.0009545700000000 ] - [ 0.0019676700000000, 0.0002331000000000, -0.0007400100000000 ] - [ -0.0004583100000000, -0.0012643200000000, -0.0003656300000000 ] - [ -0.0005486000000000, -0.0013774100000000, -0.0009471000000000 ] - [ 0.0000925400000000, -0.0012486900000000, -0.0010083300000000 ] - [ 0.0004039200000000, 0.0007600100000000, -0.0011709400000000 ] - [ 0.0013288200000000, 0.0003094500000000, 0.0006578400000000 ] - [ 0.0009316600000000, -0.0007945900000000, 0.0006173700000000 ] - [ -0.0010599100000000, -0.0013817600000000, -0.0021007100000000 ] - [ -0.0009763800000000, -0.0010014500000000, -0.0002444400000000 ] - [ 0.0009206600000000, 0.0011093600000000, -0.0009960500000000 ] - [ 0.0008799000000000, -0.0007097400000000, -0.0018958000000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005232000000000, -0.0033253000000000, -0.0009639300000000 ] - [ 0.0001101300000000, -0.0002034300000000, -0.0001581900000000 ] - [ 0.0000473500000000, 0.0001427700000000, 0.0003732000000000 ] - [ 0.0002058600000000, 0.0004128500000000, 0.0004348800000000 ] - [ 0.0002696800000000, 0.0001642100000000, -0.0001732800000000 ] - [ 0.0000985100000000, 0.0002154100000000, 0.0003225900000000 ] - [ 0.0006238800000000, -0.0010667300000000, 0.0004342500000000 ] - [ 0.0000365400000000, -0.0005376800000000, -0.0000866900000000 ] - [ -0.0003355400000000, 0.0005598600000000, -0.0000345500000000 ] - [ 0.0000034800000000, 0.0002604700000000, 0.0001100300000000 ] - [ -0.0000151900000000, 0.0003410000000000, -0.0000881200000000 ] - [ -0.0000543700000000, 0.0006313200000000, 0.0000707000000000 ] - [ -0.0013812800000000, -0.0007745900000000, 0.0000127800000000 ] - [ -0.0000611200000000, -0.0001896900000000, 0.0001098300000000 ] - [ -0.0010379700000000, -0.0000633800000000, 0.0005246700000000 ] - [ -0.0003961600000000, -0.0006007700000000, -0.0004562800000000 ] - [ 0.0009292400000000, -0.0017827300000000, 0.0008727200000000 ] - [ -0.0000347500000000, -0.0004989800000000, 0.0001061300000000 ] - [ -0.0006572000000000, 0.0002585600000000, 0.0002456600000000 ] - [ -0.0006559700000000, 0.0004569000000000, 0.0003767100000000 ] - [ 0.0005358400000000, 0.0001803000000000, -0.0000490700000000 ] - [ 0.0004359500000000, 0.0002785500000000, 0.0005115300000000 ] - [ 0.0011898100000000, 0.0014735300000000, -0.0002336000000000 ] - [ 0.0001767500000000, 0.0004219400000000, -0.0002940500000000 ] - [ -0.0005989200000000, 0.0009571500000000, 0.0003859400000000 ] - [ 0.0001311100000000, -0.0003820800000000, 0.0004559900000000 ] - [ 0.0003690600000000, 0.0002933300000000, 0.0000736100000000 ] - [ -0.0001218100000000, 0.0004511000000000, 0.0005957900000000 ] - [ 0.0001580600000000, -0.0004619300000000, 0.0008748500000000 ] - [ 0.0018736300000000, -0.0046844300000000, 0.0028888500000000 ] - [ 0.0003669300000000, -0.0001032900000000, -0.0002819800000000 ] - [ 0.0002319000000000, -0.0002567900000000, -0.0003826300000000 ] - [ 0.0010170000000000, -0.0010586800000000, -0.0018003500000000 ] - [ 0.0000398500000000, 0.0002458200000000, 0.0002760700000000 ] - [ 0.0000746900000000, 0.0000352900000000, 0.0000507200000000 ] - [ 0.0001148000000000, -0.0000768300000000, 0.0003397700000000 ] - [ -0.0006610700000000, 0.0016115900000000, 0.0010525000000000 ] - [ -0.0002577800000000, 0.0000327900000000, -0.0001630100000000 ] - [ -0.0001215600000000, -0.0002408500000000, -0.0002631800000000 ] - [ -0.0000187300000000, -0.0002894600000000, -0.0001809600000000 ] - [ 0.0002853900000000, 0.0019464600000000, -0.0007226100000000 ] - [ -0.0000348900000000, 0.0003611500000000, 0.0002723200000000 ] - [ -0.0003805800000000, -0.0002913900000000, -0.0001846600000000 ] - [ -0.0001744400000000, -0.0002697500000000, 0.0001349200000000 ] - [ 0.0004936000000000, -0.0000678800000000, -0.0001342600000000 ] - [ 0.0002264100000000, 0.0005050300000000, 0.0006648300000000 ] - [ -0.0002985200000000, 0.0001022300000000, 0.0000775300000000 ] - [ -0.0003045900000000, 0.0001477300000000, 0.0000234200000000 ] - [ 0.0010967000000000, -0.0029902500000000, 0.0015370900000000 ] - [ 0.0010898900000000, -0.0010212700000000, 0.0010594900000000 ] - [ 0.0002207600000000, 0.0004067700000000, -0.0002397300000000 ] - [ 0.0001360800000000, -0.0004046500000000, 0.0005903400000000 ] - [ 0.0004046200000000, 0.0003474600000000, 0.0000534600000000 ] - [ -0.0021713000000000, -0.0004276700000000, -0.0014821700000000 ] - [ -0.0000466700000000, 0.0001742700000000, 0.0001612500000000 ] - [ -0.0000087400000000, -0.0000269300000000, -0.0002135700000000 ] - [ 0.0075088400000000, -0.0055261700000000, 0.0070164900000000 ] - [ -0.0000953800000000, 0.0001933000000000, -0.0005440700000000 ] - [ 0.0000567300000000, -0.0002749200000000, 0.0002934700000000 ] - [ 0.0002443100000000, -0.0001417700000000, 0.0000114200000000 ] - [ -0.0001228200000000, -0.0007028800000000, -0.0004339100000000 ] - [ 0.0001654200000000, -0.0005416500000000, 0.0001573700000000 ] - [ 0.0001860700000000, 0.0000495900000000, -0.0000803800000000 ] - [ 0.0006656400000000, -0.0006824400000000, -0.0011191400000000 ] - [ 0.0009154500000000, 0.0006488800000000, -0.0017515600000000 ] - [ -0.0007803100000000, 0.0010892200000000, 0.0013093200000000 ] - [ 0.0012507600000000, 0.0007518200000000, -0.0011118400000000 ] - [ 0.0014658300000000, 0.0006507700000000, -0.0005802100000000 ] - [ -0.0011850300000000, -0.0009721700000000, -0.0012195300000000 ] - [ -0.0010824600000000, -0.0012973200000000, -0.0012420300000000 ] - [ 0.0007776900000000, -0.0016123300000000, 0.0010454300000000 ] - [ 0.0007143300000000, -0.0015831500000000, 0.0003730100000000 ] - [ 0.0014020100000000, 0.0002146600000000, -0.0021768100000000 ] - [ 0.0008114400000000, 0.0013821300000000, -0.0007090700000000 ] - [ -0.0007641000000000, -0.0005504600000000, -0.0011740200000000 ] - [ -0.0009266700000000, -0.0009564800000000, -0.0017718000000000 ] - [ 0.0058207500000000, 0.0047522600000000, -0.0091531600000000 ] - [ 0.0013007700000000, -0.0005682100000000, 0.0008468800000000 ] - [ -0.0008882300000000, 0.0009924200000000, 0.0014673100000000 ] - [ -0.0012971600000000, 0.0009473300000000, 0.0008979100000000 ] - [ -0.0380268200000000, 0.1262143000000000, 0.0373630300000000 ] - [ -0.0004352300000000, 0.0004279800000000, -0.0000760400000000 ] - [ 0.0003631700000000, 0.0003171900000000, -0.0001084100000000 ] - [ -0.0003373500000000, 0.0000620200000000, 0.0002005000000000 ] - [ -0.0003797600000000, -0.0005220700000000, -0.0000945300000000 ] - [ 0.0003072700000000, -0.0006405500000000, 0.0003238300000000 ] - [ -0.0004726400000000, 0.0008225500000000, -0.0002119600000000 ] - [ 0.0001415800000000, 0.0003107500000000, -0.0002139900000000 ] - [ 0.0013987200000000, -0.0017518900000000, 0.0011848400000000 ] - [ 0.0012971800000000, -0.0016296400000000, 0.0012812000000000 ] - [ -0.0002363500000000, -0.0001208000000000, 0.0001376100000000 ] - [ -0.0002707200000000, -0.0003529500000000, -0.0001814200000000 ] - [ 0.0007352700000000, -0.0000195000000000, 0.0016307100000000 ] - [ 0.0007179900000000, -0.0005026500000000, -0.0011890400000000 ] - [ -0.0002876100000000, 0.0001997800000000, -0.0002332300000000 ] - [ -0.0002785900000000, 0.0003772300000000, 0.0000450800000000 ] - [ -0.0011386200000000, -0.0024510700000000, -0.0002936300000000 ] - [ -0.0004711000000000, -0.0003032300000000, -0.0003432100000000 ] - [ -0.0007867100000000, -0.0007334100000000, -0.0011158500000000 ] - [ -0.0001643300000000, -0.0001354600000000, -0.0011648100000000 ] - [ 0.0003564300000000, 0.0005540200000000, -0.0015707900000000 ] - [ 0.0001216800000000, 0.0004113700000000, -0.0006294200000000 ] - [ -0.0009813800000000, 0.0007130600000000, 0.0012226300000000 ] - [ -0.0008393700000000, 0.0007779500000000, 0.0011034200000000 ] - [ -0.0074201300000000, -0.0092018400000000, -0.0040933600000000 ] - [ -0.0010024900000000, -0.0008638300000000, -0.0012429300000000 ] - [ 0.0027631600000000, 0.0021939000000000, -0.0010904400000000 ] - [ 0.0015046000000000, 0.0013925500000000, -0.0013398900000000 ] - [ -0.0015144700000000, 0.0014810300000000, 0.0014243100000000 ] - [ -0.0006967300000000, 0.0005298000000000, 0.0010478300000000 ] - [ -0.0004394000000000, -0.0028082000000000, 0.0008095900000000 ] - [ 0.0001635400000000, -0.0003165900000000, 0.0001249300000000 ] - [ 0.0279296200000000, -0.1047483400000000, -0.0343830200000000 ] - [ -0.0004698800000000, 0.0006497800000000, 0.0011457200000000 ] - [ -0.0006255100000000, 0.0012061100000000, 0.0011212000000000 ] - [ -0.0006529800000000, 0.0013817200000000, 0.0007165200000000 ] - [ 0.0000412500000000, -0.0001771300000000, 0.0006371400000000 ] - [ 0.0002434800000000, -0.0015234000000000, 0.0023282800000000 ] - [ -0.0008286300000000, -0.0009361400000000, -0.0012298200000000 ] - [ -0.0007373700000000, -0.0008232100000000, -0.0006512600000000 ] - [ 0.0011838500000000, 0.0034527600000000, -0.0005838600000000 ] - [ 0.0008848000000000, 0.0014405500000000, -0.0004291400000000 ] - [ -0.0000330500000000, -0.0024947900000000, 0.0009326400000000 ] - [ 0.0003526700000000, -0.0014064200000000, 0.0009791800000000 ] - [ -0.0011373600000000, 0.0001038800000000, 0.0005118000000000 ] - [ -0.0012195400000000, -0.0002741900000000, -0.0013466500000000 ] - [ 0.0012761700000000, 0.0001665900000000, -0.0005913300000000 ] - [ 0.0013166500000000, 0.0019695900000000, 0.0002974000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009910800000000, 0.0011513900000000, 0.0007911800000000 ] - [ -0.0000144900000000, 0.0000002300000000, -0.0004077700000000 ] - [ -0.0000193100000000, -0.0000412600000000, 0.0001048100000000 ] - [ -0.0000259100000000, -0.0001763100000000, 0.0003002800000000 ] - [ -0.0000176600000000, -0.0000427100000000, 0.0003736900000000 ] - [ -0.0000670100000000, -0.0001285600000000, 0.0001331300000000 ] - [ -0.0005605500000000, 0.0000154700000000, -0.0007167300000000 ] - [ 0.0000713600000000, 0.0002489100000000, -0.0005196800000000 ] - [ 0.0000117800000000, -0.0001438100000000, 0.0002019200000000 ] - [ 0.0000034200000000, -0.0000274000000000, -0.0001612800000000 ] - [ 0.0000115100000000, 0.0000149600000000, -0.0000368300000000 ] - [ -0.0000354300000000, -0.0002526200000000, 0.0000191300000000 ] - [ 0.0005736900000000, 0.0001899700000000, 0.0000816800000000 ] - [ 0.0000028100000000, 0.0000932900000000, -0.0000941800000000 ] - [ 0.0004601600000000, 0.0000726300000000, -0.0002446400000000 ] - [ 0.0001418100000000, 0.0003230100000000, 0.0002047400000000 ] - [ 0.0039185000000000, -0.0036945300000000, 0.0031675800000000 ] - [ -0.0001022200000000, -0.0004686700000000, -0.0008124900000000 ] - [ -0.0004289000000000, 0.0001275000000000, 0.0003701400000000 ] - [ -0.0003169200000000, -0.0001039800000000, 0.0002839400000000 ] - [ 0.0004118600000000, -0.0001765400000000, 0.0003517100000000 ] - [ 0.0004458400000000, -0.0002693300000000, 0.0003066600000000 ] - [ -0.0002688600000000, 0.0000229900000000, -0.0002408500000000 ] - [ 0.0001002700000000, 0.0004664700000000, -0.0004513700000000 ] - [ 0.0003646700000000, -0.0008451400000000, 0.0003232300000000 ] - [ 0.0000864000000000, -0.0004565800000000, 0.0002263600000000 ] - [ -0.0001580700000000, 0.0004691300000000, 0.0005902600000000 ] - [ -0.0001107600000000, 0.0004296200000000, 0.0001322700000000 ] - [ -0.0005805600000000, -0.0000670400000000, -0.0009742800000000 ] - [ 0.0001359600000000, -0.0015731500000000, 0.0045439800000000 ] - [ 0.0004066500000000, 0.0001269400000000, -0.0003875300000000 ] - [ 0.0006401500000000, 0.0002820600000000, -0.0002332000000000 ] - [ -0.0019292200000000, -0.0010208400000000, 0.0032939800000000 ] - [ -0.0001100500000000, 0.0002746500000000, -0.0003618500000000 ] - [ 0.0002678700000000, -0.0000014100000000, 0.0001887400000000 ] - [ 0.0004060600000000, 0.0000989700000000, -0.0001202500000000 ] - [ -0.0003358100000000, -0.0007835200000000, -0.0002474300000000 ] - [ -0.0004185500000000, -0.0000329900000000, 0.0000987900000000 ] - [ 0.0001145300000000, -0.0002965800000000, 0.0000119100000000 ] - [ 0.0000953400000000, -0.0002612700000000, -0.0001029800000000 ] - [ -0.0001613500000000, -0.0002239000000000, 0.0005629900000000 ] - [ 0.0000568900000000, 0.0002681600000000, -0.0000426500000000 ] - [ 0.0001589100000000, -0.0002752000000000, 0.0003541100000000 ] - [ -0.0000951500000000, -0.0002900800000000, -0.0000637600000000 ] - [ 0.0003629600000000, 0.0000556800000000, -0.0002341100000000 ] - [ 0.0004576400000000, -0.0001752400000000, 0.0006287400000000 ] - [ -0.0002640200000000, 0.0000091900000000, -0.0001912600000000 ] - [ -0.0001946800000000, -0.0000000400000000, -0.0000675900000000 ] - [ 0.0010264500000000, -0.0005139700000000, 0.0009080000000000 ] - [ 0.0011388100000000, -0.0010378400000000, 0.0012965800000000 ] - [ -0.0001522000000000, 0.0000144600000000, 0.0002564100000000 ] - [ -0.0001017500000000, 0.0004281200000000, -0.0001553900000000 ] - [ -0.0001206800000000, -0.0002830500000000, 0.0002120400000000 ] - [ 0.0021393700000000, 0.0002017500000000, 0.0012337000000000 ] - [ -0.0001299200000000, -0.0001666900000000, -0.0003142100000000 ] - [ -0.0002786500000000, 0.0000442300000000, 0.0001274900000000 ] - [ -0.0015903600000000, -0.0029345700000000, -0.0081314200000000 ] - [ 0.0003644100000000, -0.0001188200000000, 0.0002407300000000 ] - [ 0.0003135600000000, 0.0000930100000000, -0.0001533400000000 ] - [ 0.0000169900000000, -0.0000340300000000, 0.0002304700000000 ] - [ 0.0000006200000000, 0.0000115600000000, 0.0000187900000000 ] - [ 0.0000146800000000, -0.0002754700000000, 0.0000309900000000 ] - [ 0.0001851500000000, -0.0001467400000000, -0.0004697900000000 ] - [ -0.0004432200000000, 0.0007902700000000, 0.0005719900000000 ] - [ -0.0015055900000000, 0.0021056400000000, 0.0012971100000000 ] - [ -0.0007873300000000, 0.0009803600000000, 0.0015840500000000 ] - [ 0.0014298500000000, 0.0007846300000000, -0.0006857500000000 ] - [ 0.0010412600000000, 0.0009217300000000, -0.0014211600000000 ] - [ -0.0014708300000000, -0.0007798900000000, -0.0005910000000000 ] - [ -0.0010043400000000, -0.0006660400000000, -0.0015211700000000 ] - [ 0.0008496600000000, -0.0014579500000000, 0.0005164200000000 ] - [ 0.0008809200000000, -0.0010902700000000, 0.0013395300000000 ] - [ 0.0004683900000000, 0.0018141900000000, -0.0004493700000000 ] - [ 0.0008241500000000, 0.0012096000000000, -0.0011150000000000 ] - [ -0.0008530700000000, -0.0013929900000000, -0.0008895300000000 ] - [ -0.0007784500000000, -0.0014313500000000, -0.0005898300000000 ] - [ -0.0012223600000000, 0.0049437000000000, 0.0051441100000000 ] - [ 0.0011744600000000, -0.0010013300000000, 0.0014170100000000 ] - [ -0.0014995500000000, 0.0007410200000000, 0.0006559400000000 ] - [ -0.0012247800000000, 0.0007873500000000, 0.0011845100000000 ] - [ 0.0107660100000000, -0.0386461400000000, -0.0482228400000000 ] - [ -0.0002297800000000, 0.0000320300000000, 0.0001473600000000 ] - [ -0.0001524900000000, 0.0001855400000000, 0.0001691600000000 ] - [ 0.0002364900000000, 0.0003724600000000, -0.0000889000000000 ] - [ 0.0001510500000000, -0.0001341500000000, 0.0001592600000000 ] - [ -0.0001221100000000, -0.0000979800000000, -0.0000973900000000 ] - [ 0.0004350200000000, -0.0001762700000000, -0.0001652700000000 ] - [ 0.0002875400000000, -0.0001689700000000, 0.0000765900000000 ] - [ 0.0008318100000000, -0.0007886400000000, 0.0011905000000000 ] - [ 0.0008541300000000, -0.0008296500000000, 0.0011300000000000 ] - [ -0.0002754300000000, -0.0001200700000000, -0.0000804600000000 ] - [ -0.0002018300000000, 0.0002339200000000, 0.0002440100000000 ] - [ 0.0011013100000000, -0.0008549100000000, 0.0013362800000000 ] - [ -0.0017033700000000, 0.0007917000000000, 0.0013284200000000 ] - [ 0.0001183800000000, 0.0002716300000000, 0.0000075900000000 ] - [ -0.0001702400000000, 0.0002833200000000, 0.0000093700000000 ] - [ -0.0003602300000000, -0.0002282000000000, -0.0002796800000000 ] - [ 0.0000483300000000, 0.0002226400000000, 0.0004030400000000 ] - [ -0.0007774000000000, -0.0008582500000000, -0.0010991900000000 ] - [ -0.0015787300000000, -0.0013645900000000, -0.0010502400000000 ] - [ 0.0012730500000000, 0.0013942800000000, -0.0010220900000000 ] - [ 0.0005667600000000, -0.0002765700000000, -0.0008541700000000 ] - [ -0.0012723900000000, 0.0011744800000000, 0.0011457800000000 ] - [ -0.0012128800000000, 0.0011120200000000, 0.0012549100000000 ] - [ 0.0020191200000000, 0.0017534300000000, -0.0014024700000000 ] - [ -0.0010856700000000, -0.0010425300000000, -0.0010858100000000 ] - [ 0.0008922900000000, 0.0008707100000000, -0.0014795300000000 ] - [ 0.0009013400000000, 0.0008521000000000, -0.0010157300000000 ] - [ -0.0009788700000000, 0.0009733900000000, 0.0011941200000000 ] - [ -0.0013896300000000, 0.0016855200000000, 0.0012150500000000 ] - [ 0.0003174100000000, 0.0007525300000000, -0.0001215400000000 ] - [ 0.0002758800000000, 0.0000913100000000, 0.0000992500000000 ] - [ -0.0141866600000000, 0.0398561000000000, 0.0370027900000000 ] - [ -0.0006287400000000, 0.0011784200000000, 0.0003481200000000 ] - [ -0.0013302000000000, 0.0003200600000000, 0.0005951900000000 ] - [ -0.0004657000000000, 0.0012302100000000, 0.0008765800000000 ] - [ -0.0002906900000000, -0.0000258500000000, 0.0003331700000000 ] - [ 0.0023224400000000, -0.0012224200000000, 0.0009862900000000 ] - [ -0.0004756800000000, -0.0011737100000000, -0.0003342800000000 ] - [ -0.0006285200000000, -0.0012409900000000, -0.0011447200000000 ] - [ 0.0007819300000000, 0.0006115200000000, -0.0000679700000000 ] - [ 0.0005404600000000, 0.0009156800000000, -0.0012340700000000 ] - [ 0.0007969600000000, -0.0007250900000000, 0.0009922100000000 ] - [ 0.0007606300000000, -0.0009914000000000, 0.0005657400000000 ] - [ -0.0010914600000000, -0.0009729000000000, -0.0015395000000000 ] - [ -0.0010440200000000, -0.0007973600000000, -0.0005546300000000 ] - [ 0.0011771800000000, 0.0007417800000000, -0.0009240900000000 ] - [ 0.0010088700000000, -0.0006232700000000, -0.0016583000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009900900000000, -0.0011583200000000, -0.0012726600000000 ] - [ 0.0000127000000000, -0.0000005800000000, -0.0000569900000000 ] - [ 0.0000179500000000, 0.0000445500000000, 0.0003591500000000 ] - [ 0.0000271400000000, 0.0001827400000000, 0.0001598000000000 ] - [ 0.0000229000000000, 0.0000424800000000, 0.0000887900000000 ] - [ 0.0000711400000000, 0.0001296700000000, 0.0003343300000000 ] - [ 0.0005635600000000, -0.0000194200000000, 0.0002585100000000 ] - [ -0.0000717000000000, -0.0002551400000000, 0.0000571200000000 ] - [ -0.0000126800000000, 0.0001487700000000, -0.0001958300000000 ] - [ -0.0000010500000000, 0.0000313500000000, 0.0001711100000000 ] - [ -0.0000112100000000, -0.0000158500000000, 0.0000233200000000 ] - [ 0.0000289000000000, 0.0002520400000000, -0.0000316800000000 ] - [ -0.0005800000000000, -0.0001947800000000, -0.0000947000000000 ] - [ -0.0000051300000000, -0.0000986400000000, 0.0000896100000000 ] - [ -0.0004614900000000, -0.0000708900000000, 0.0002594000000000 ] - [ -0.0001399000000000, -0.0003237200000000, -0.0001930400000000 ] - [ -0.0040634200000000, 0.0027401400000000, -0.0038226400000000 ] - [ -0.0001120400000000, -0.0004172000000000, 0.0001611400000000 ] - [ -0.0004564400000000, 0.0000897300000000, 0.0002812400000000 ] - [ -0.0005673700000000, 0.0003259900000000, 0.0003655500000000 ] - [ 0.0004706900000000, -0.0000356000000000, 0.0002956000000000 ] - [ 0.0004348300000000, 0.0000578800000000, 0.0003486800000000 ] - [ 0.0004846900000000, 0.0008658200000000, -0.0004139100000000 ] - [ 0.0001173000000000, 0.0004214700000000, -0.0002016200000000 ] - [ -0.0001483600000000, -0.0000360800000000, 0.0003279800000000 ] - [ 0.0001263700000000, -0.0004299500000000, 0.0004288900000000 ] - [ -0.0000537000000000, 0.0004147900000000, 0.0000583500000000 ] - [ -0.0001044600000000, 0.0004583800000000, 0.0005257600000000 ] - [ -0.0003002300000000, -0.0001497100000000, 0.0003274700000000 ] - [ -0.0011104400000000, 0.0014927600000000, -0.0054622600000000 ] - [ 0.0004732400000000, 0.0000854200000000, -0.0002634100000000 ] - [ 0.0002441000000000, -0.0000680900000000, -0.0004207000000000 ] - [ 0.0017849400000000, 0.0014911500000000, -0.0033969100000000 ] - [ 0.0000445800000000, 0.0002913800000000, 0.0001863400000000 ] - [ 0.0002941800000000, 0.0000668300000000, -0.0000109700000000 ] - [ 0.0001580600000000, -0.0000336200000000, 0.0002955300000000 ] - [ -0.0002305300000000, 0.0007211800000000, 0.0004248400000000 ] - [ -0.0001442500000000, -0.0000366000000000, 0.0000777900000000 ] - [ -0.0000489300000000, -0.0002668400000000, -0.0001881500000000 ] - [ -0.0000306500000000, -0.0003030100000000, -0.0000760200000000 ] - [ 0.0002242900000000, 0.0007919700000000, -0.0003886400000000 ] - [ 0.0000094200000000, 0.0002917800000000, 0.0002212100000000 ] - [ -0.0002246700000000, -0.0002886100000000, -0.0001806700000000 ] - [ 0.0000291300000000, -0.0002725500000000, 0.0002432700000000 ] - [ 0.0002020500000000, -0.0001226600000000, 0.0000589600000000 ] - [ 0.0000851300000000, 0.0000582200000000, -0.0008366600000000 ] - [ -0.0003000500000000, 0.0000569600000000, 0.0000161200000000 ] - [ -0.0003682200000000, 0.0000674300000000, -0.0001091600000000 ] - [ 0.0011607200000000, -0.0014971200000000, 0.0014575400000000 ] - [ 0.0010900200000000, -0.0010054200000000, 0.0010715300000000 ] - [ 0.0001273300000000, 0.0003358600000000, -0.0001311100000000 ] - [ 0.0000498600000000, -0.0001191900000000, 0.0003215200000000 ] - [ 0.0001669300000000, -0.0000372800000000, -0.0000578300000000 ] - [ -0.0020938200000000, -0.0004966300000000, -0.0010550200000000 ] - [ -0.0002195600000000, 0.0001419100000000, 0.0001900700000000 ] - [ -0.0000614800000000, -0.0000760000000000, -0.0002621600000000 ] - [ 0.0019363800000000, 0.0029288900000000, 0.0079934700000000 ] - [ -0.0000150400000000, 0.0001426600000000, -0.0003656000000000 ] - [ 0.0000592200000000, -0.0001038600000000, 0.0002565800000000 ] - [ 0.0003262100000000, 0.0000041400000000, -0.0000988900000000 ] - [ -0.0000448600000000, -0.0003389200000000, -0.0001717100000000 ] - [ -0.0000617200000000, -0.0000408500000000, -0.0001902000000000 ] - [ -0.0001345700000000, 0.0004565500000000, 0.0003029900000000 ] - [ 0.0005019300000000, -0.0004878700000000, -0.0007477500000000 ] - [ -0.0001518900000000, 0.0004149700000000, 0.0007173400000000 ] - [ -0.0008688800000000, 0.0015484800000000, 0.0004229700000000 ] - [ 0.0011275300000000, 0.0008630200000000, -0.0012699600000000 ] - [ 0.0015460300000000, 0.0007190200000000, -0.0004801300000000 ] - [ -0.0011034200000000, -0.0008640800000000, -0.0013370100000000 ] - [ -0.0015396300000000, -0.0009867000000000, -0.0004605100000000 ] - [ 0.0008050800000000, -0.0010745500000000, 0.0014822800000000 ] - [ 0.0007707800000000, -0.0014543400000000, 0.0006375200000000 ] - [ 0.0011819100000000, 0.0007446800000000, -0.0015002900000000 ] - [ 0.0008301700000000, 0.0013209000000000, -0.0008877500000000 ] - [ -0.0007974500000000, -0.0011398300000000, -0.0011089600000000 ] - [ -0.0008809200000000, -0.0010782800000000, -0.0014508200000000 ] - [ 0.0037617000000000, -0.0065024900000000, -0.0031931200000000 ] - [ 0.0013968900000000, -0.0006420100000000, 0.0005112000000000 ] - [ -0.0010638600000000, 0.0009072800000000, 0.0012881800000000 ] - [ -0.0013363000000000, 0.0008602100000000, 0.0007651100000000 ] - [ -0.0108848900000000, 0.0382277700000000, 0.0485573100000000 ] - [ -0.0002500400000000, 0.0000106800000000, -0.0002585100000000 ] - [ 0.0001551300000000, 0.0002833200000000, -0.0000419700000000 ] - [ -0.0002789000000000, 0.0000803000000000, 0.0002346300000000 ] - [ -0.0001951200000000, -0.0003474500000000, -0.0000510700000000 ] - [ 0.0001333100000000, -0.0003650500000000, 0.0002313100000000 ] - [ 0.0000445700000000, 0.0001362400000000, 0.0000567500000000 ] - [ 0.0001885400000000, 0.0001419700000000, -0.0001928900000000 ] - [ 0.0012020300000000, -0.0014301000000000, 0.0011777100000000 ] - [ 0.0011435200000000, -0.0013439200000000, 0.0012308600000000 ] - [ -0.0002138700000000, 0.0000470300000000, 0.0001766500000000 ] - [ -0.0002735200000000, -0.0002659900000000, -0.0001310000000000 ] - [ -0.0011281800000000, 0.0003995400000000, -0.0014739900000000 ] - [ 0.0017040000000000, -0.0012655600000000, -0.0014870700000000 ] - [ -0.0001248200000000, 0.0001968100000000, -0.0001327600000000 ] - [ 0.0001719700000000, 0.0001836600000000, -0.0001388100000000 ] - [ 0.0000379400000000, 0.0002719900000000, 0.0004333200000000 ] - [ -0.0004089700000000, -0.0002050200000000, -0.0002905400000000 ] - [ -0.0012218700000000, -0.0013130400000000, -0.0012615400000000 ] - [ -0.0004085300000000, -0.0007989800000000, -0.0013123200000000 ] - [ 0.0007362600000000, 0.0007915300000000, -0.0013449000000000 ] - [ 0.0014412700000000, 0.0024666300000000, -0.0015102900000000 ] - [ -0.0009727600000000, 0.0008807600000000, 0.0012296500000000 ] - [ -0.0009937800000000, 0.0009123700000000, 0.0011109400000000 ] - [ -0.0042690700000000, -0.0038202300000000, -0.0009807200000000 ] - [ -0.0011340500000000, -0.0009952700000000, -0.0012848300000000 ] - [ 0.0013167300000000, 0.0011624200000000, -0.0008884300000000 ] - [ 0.0013072000000000, 0.0011759400000000, -0.0013530600000000 ] - [ -0.0010267500000000, 0.0012098000000000, 0.0011685800000000 ] - [ -0.0005859800000000, 0.0004574100000000, 0.0011413200000000 ] - [ 0.0001515000000000, -0.0007565600000000, 0.0002507100000000 ] - [ 0.0002088700000000, -0.0000382600000000, 0.0000026500000000 ] - [ 0.0127390000000000, -0.0371536300000000, -0.0355233100000000 ] - [ -0.0006563600000000, 0.0010225200000000, 0.0012510500000000 ] - [ -0.0008694800000000, 0.0009633200000000, 0.0009960100000000 ] - [ -0.0017382200000000, 0.0000391300000000, 0.0007072500000000 ] - [ 0.0025000400000000, -0.0012489200000000, 0.0012491600000000 ] - [ -0.0001351100000000, -0.0000444000000000, 0.0005940700000000 ] - [ -0.0008121200000000, -0.0010267800000000, -0.0012607500000000 ] - [ -0.0006494400000000, -0.0009600100000000, -0.0004442100000000 ] - [ 0.0004924700000000, 0.0015947100000000, -0.0015273300000000 ] - [ 0.0007481300000000, 0.0012871100000000, -0.0003557300000000 ] - [ 0.0004849200000000, -0.0014750200000000, 0.0005951700000000 ] - [ 0.0005214900000000, -0.0012119500000000, 0.0010278900000000 ] - [ -0.0011079200000000, -0.0003069200000000, -0.0000471000000000 ] - [ -0.0011562500000000, -0.0004729000000000, -0.0010334400000000 ] - [ 0.0010211000000000, 0.0005328800000000, -0.0006564400000000 ] - [ 0.0011904400000000, 0.0019039100000000, 0.0000812900000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0046831600000000, -0.0019423500000000, -0.0037256500000000 ] - [ 0.0000419100000000, -0.0001423700000000, -0.0000503900000000 ] - [ -0.0000198800000000, 0.0000284100000000, 0.0000595000000000 ] - [ -0.0000265800000000, -0.0002828000000000, -0.0000685000000000 ] - [ -0.0001185600000000, 0.0000009700000000, 0.0005500600000000 ] - [ -0.0000468000000000, -0.0001225700000000, 0.0003813700000000 ] - [ 0.0024583200000000, -0.0019640600000000, 0.0031329300000000 ] - [ 0.0000485500000000, -0.0000125200000000, -0.0005006400000000 ] - [ 0.0001621000000000, 0.0002081100000000, 0.0000101700000000 ] - [ 0.0000170500000000, 0.0001649700000000, 0.0000392500000000 ] - [ 0.0000963400000000, 0.0003181600000000, 0.0000803800000000 ] - [ 0.0000382000000000, 0.0001576200000000, -0.0000584700000000 ] - [ 0.0066636200000000, 0.0005711000000000, -0.0009622800000000 ] - [ 0.0000841900000000, 0.0000683500000000, 0.0000023200000000 ] - [ 0.0016058700000000, -0.0000268100000000, -0.0006665800000000 ] - [ 0.0008085900000000, 0.0004840800000000, 0.0008637400000000 ] - [ 0.0012003300000000, -0.0014596400000000, 0.0001328700000000 ] - [ -0.0001494300000000, -0.0003993000000000, -0.0005379100000000 ] - [ -0.0002133300000000, 0.0001631200000000, 0.0004500800000000 ] - [ -0.0001794500000000, -0.0000372700000000, 0.0003342100000000 ] - [ 0.0000204600000000, 0.0000330900000000, 0.0005331700000000 ] - [ 0.0000764200000000, -0.0002338100000000, 0.0003455900000000 ] - [ 0.0033502700000000, 0.0027296400000000, 0.0001031300000000 ] - [ 0.0001678500000000, 0.0003305100000000, -0.0003192500000000 ] - [ 0.0020627900000000, -0.0028725400000000, -0.0000238000000000 ] - [ 0.0000777200000000, -0.0005526300000000, 0.0003227400000000 ] - [ -0.0000509700000000, 0.0006852200000000, 0.0004598200000000 ] - [ -0.0000390100000000, 0.0005045500000000, 0.0001174300000000 ] - [ -0.0016379800000000, 0.0004496000000000, -0.0027469500000000 ] - [ -0.0033675100000000, 0.0026651200000000, -0.0003587600000000 ] - [ 0.0006769200000000, -0.0000100200000000, -0.0001437500000000 ] - [ 0.0008235500000000, 0.0002033500000000, -0.0004422200000000 ] - [ -0.0015904800000000, 0.0018854900000000, 0.0017588900000000 ] - [ -0.0001662000000000, 0.0003543600000000, -0.0001961000000000 ] - [ 0.0006157400000000, -0.0001477400000000, 0.0003176200000000 ] - [ 0.0004645600000000, 0.0000435300000000, -0.0000048800000000 ] - [ -0.0045244300000000, -0.0019723100000000, 0.0016850000000000 ] - [ -0.0008822300000000, -0.0001956100000000, 0.0004396800000000 ] - [ 0.0004798300000000, -0.0001476300000000, -0.0000361000000000 ] - [ 0.0003228100000000, -0.0002370000000000, -0.0000157900000000 ] - [ -0.0047587300000000, 0.0003588700000000, -0.0028259200000000 ] - [ -0.0003406200000000, 0.0002752800000000, 0.0001964800000000 ] - [ 0.0001493000000000, -0.0004165300000000, 0.0000273200000000 ] - [ 0.0001082800000000, -0.0002892400000000, 0.0000020200000000 ] - [ 0.0000330800000000, 0.0001057600000000, -0.0001553200000000 ] - [ -0.0001265100000000, -0.0013675300000000, -0.0012925400000000 ] - [ 0.0001224900000000, 0.0001255100000000, -0.0000047700000000 ] - [ 0.0002362500000000, 0.0000700200000000, -0.0002545800000000 ] - [ 0.0015500600000000, -0.0007899500000000, 0.0011273800000000 ] - [ 0.0014224000000000, -0.0012666300000000, 0.0012819700000000 ] - [ -0.0003833900000000, -0.0000045600000000, 0.0003430800000000 ] - [ -0.0005542500000000, 0.0005591400000000, 0.0000220700000000 ] - [ -0.0004998800000000, -0.0006390100000000, 0.0004206400000000 ] - [ 0.0006557200000000, -0.0010119300000000, 0.0002513400000000 ] - [ -0.0013525200000000, 0.0003408200000000, 0.0005848600000000 ] - [ -0.0004424300000000, 0.0001213400000000, 0.0001540800000000 ] - [ 0.0661957800000000, -0.0307628400000000, 0.0474443000000000 ] - [ 0.0006127100000000, -0.0000873200000000, 0.0004628600000000 ] - [ -0.0002647700000000, -0.0003414500000000, 0.0002407300000000 ] - [ -0.0001051100000000, -0.0001482800000000, 0.0001811800000000 ] - [ -0.0010137800000000, -0.0003131100000000, -0.0023021300000000 ] - [ 0.0003583500000000, -0.0006644700000000, 0.0003563200000000 ] - [ 0.0000219500000000, 0.0000472800000000, -0.0002534400000000 ] - [ -0.0002373900000000, 0.0004639300000000, 0.0002040100000000 ] - [ -0.0008006400000000, 0.0011674400000000, 0.0010518100000000 ] - [ -0.0008963700000000, 0.0012894000000000, 0.0009060700000000 ] - [ 0.0010785100000000, 0.0007528100000000, -0.0011082300000000 ] - [ 0.0010631100000000, 0.0008127800000000, -0.0011597600000000 ] - [ -0.0010205000000000, -0.0008915200000000, -0.0012082700000000 ] - [ -0.0010629400000000, -0.0007478700000000, -0.0010367800000000 ] - [ 0.0006423100000000, -0.0010063800000000, 0.0032676800000000 ] - [ 0.0006300000000000, -0.0017187800000000, -0.0002309100000000 ] - [ 0.0009948600000000, 0.0011700600000000, -0.0003089000000000 ] - [ 0.0008401700000000, 0.0010612700000000, -0.0016010600000000 ] - [ -0.0014900600000000, -0.0022505800000000, -0.0002340000000000 ] - [ -0.0008630000000000, -0.0011225000000000, -0.0012221800000000 ] - [ 0.0503365800000000, 0.0097837000000000, -0.0508093000000000 ] - [ 0.0016434000000000, -0.0009543100000000, 0.0003484100000000 ] - [ -0.0019488700000000, 0.0007916000000000, 0.0001948400000000 ] - [ -0.0014912600000000, 0.0007803200000000, 0.0008505100000000 ] - [ 0.0292232000000000, -0.0295015800000000, -0.0135889200000000 ] - [ -0.0000623100000000, -0.0001600200000000, -0.0000429400000000 ] - [ -0.0007555200000000, -0.0000529400000000, 0.0004015300000000 ] - [ -0.0003866600000000, 0.0001617800000000, 0.0002319400000000 ] - [ 0.0004711100000000, 0.0000131400000000, 0.0001652900000000 ] - [ -0.0013485300000000, 0.0006862600000000, -0.0012037900000000 ] - [ -0.0008464500000000, 0.0006679400000000, -0.0002132900000000 ] - [ 0.0000345300000000, 0.0002785200000000, -0.0001776900000000 ] - [ 0.0005513100000000, -0.0006195500000000, 0.0010684800000000 ] - [ 0.0002970300000000, -0.0004074100000000, 0.0009988200000000 ] - [ -0.0004047200000000, -0.0002102100000000, -0.0001150500000000 ] - [ -0.0003604900000000, -0.0001140800000000, 0.0000440800000000 ] - [ 0.0008620600000000, -0.0005184900000000, -0.0006606200000000 ] - [ -0.0004732100000000, 0.0000267000000000, 0.0005393200000000 ] - [ -0.0007375900000000, -0.0000938600000000, -0.0006610300000000 ] - [ -0.0005619900000000, 0.0005639600000000, 0.0002573100000000 ] - [ 0.0003262800000000, 0.0006665200000000, 0.0002723300000000 ] - [ 0.0000637000000000, 0.0001001000000000, 0.0003001600000000 ] - [ -0.0008400400000000, -0.0004374900000000, -0.0012860200000000 ] - [ -0.0011861900000000, -0.0009419000000000, -0.0009878400000000 ] - [ 0.0026103800000000, 0.0020146700000000, -0.0022205700000000 ] - [ 0.0021935100000000, 0.0008743600000000, -0.0010621600000000 ] - [ -0.0015462200000000, 0.0013922900000000, 0.0012722100000000 ] - [ -0.0014052900000000, 0.0012355200000000, 0.0011997600000000 ] - [ 0.0905085500000000, 0.0555014400000000, 0.0140433100000000 ] - [ -0.0003963000000000, -0.0004867600000000, -0.0010963300000000 ] - [ -0.0003786900000000, 0.0009123200000000, -0.0008268900000000 ] - [ 0.0008902100000000, 0.0008647200000000, -0.0011170400000000 ] - [ -0.0005560600000000, 0.0005052800000000, 0.0010549400000000 ] - [ -0.0010712400000000, 0.0011245800000000, 0.0011280500000000 ] - [ 0.0010391100000000, 0.0005352200000000, 0.0002092900000000 ] - [ 0.0004422700000000, 0.0002529900000000, -0.0000457200000000 ] - [ -0.2440855000000000, -0.0015978000000000, 0.0067706100000000 ] - [ -0.0016587000000000, 0.0009882300000000, 0.0008592600000000 ] - [ -0.0003849000000000, -0.0006704700000000, 0.0030037500000000 ] - [ -0.0013167600000000, -0.0006649200000000, -0.0001033300000000 ] - [ 0.0009977500000000, -0.0011108100000000, 0.0007602200000000 ] - [ 0.0015066400000000, -0.0011149500000000, 0.0007155300000000 ] - [ -0.0000757500000000, -0.0010313900000000, -0.0008501700000000 ] - [ -0.0003163300000000, -0.0011340900000000, -0.0007666900000000 ] - [ 0.0003296400000000, 0.0007686700000000, -0.0007917600000000 ] - [ 0.0001547600000000, 0.0009627100000000, -0.0006806900000000 ] - [ 0.0022321900000000, -0.0014756500000000, 0.0009289400000000 ] - [ 0.0010409100000000, -0.0013264600000000, 0.0008537800000000 ] - [ -0.0009900500000000, -0.0015606400000000, -0.0017132300000000 ] - [ 0.0002854800000000, -0.0006120400000000, -0.0000942300000000 ] - [ 0.0011325100000000, 0.0015597200000000, -0.0016132700000000 ] - [ 0.0018756900000000, 0.0006129100000000, -0.0003334100000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0046180800000000, 0.0019241000000000, 0.0032075000000000 ] - [ -0.0000432000000000, 0.0001419900000000, -0.0004142500000000 ] - [ 0.0000187200000000, -0.0000236800000000, 0.0004022000000000 ] - [ 0.0000276700000000, 0.0002885500000000, 0.0005324700000000 ] - [ 0.0001230000000000, -0.0000008800000000, -0.0000857000000000 ] - [ 0.0000508700000000, 0.0001242300000000, 0.0000840600000000 ] - [ -0.0024355100000000, 0.0019479000000000, -0.0035629000000000 ] - [ -0.0000475300000000, 0.0000061400000000, 0.0000368200000000 ] - [ -0.0001633700000000, -0.0002010000000000, -0.0000045000000000 ] - [ -0.0000148600000000, -0.0001594300000000, -0.0000312000000000 ] - [ -0.0000973900000000, -0.0003166300000000, -0.0000907300000000 ] - [ -0.0000440300000000, -0.0001553700000000, 0.0000498200000000 ] - [ -0.0067844400000000, -0.0005804600000000, 0.0009638700000000 ] - [ -0.0000866900000000, -0.0000728400000000, -0.0000079000000000 ] - [ -0.0015987700000000, 0.0000342100000000, 0.0006841700000000 ] - [ -0.0008077900000000, -0.0004832300000000, -0.0008586700000000 ] - [ -0.0014223400000000, 0.0005697700000000, -0.0007933300000000 ] - [ -0.0000665000000000, -0.0004868600000000, -0.0001153000000000 ] - [ -0.0006710600000000, 0.0000551700000000, 0.0002021700000000 ] - [ -0.0007077400000000, 0.0002608800000000, 0.0003170400000000 ] - [ 0.0008604600000000, -0.0002461400000000, 0.0001179000000000 ] - [ 0.0008077700000000, 0.0000220500000000, 0.0003100400000000 ] - [ -0.0031170200000000, -0.0018204600000000, -0.0007559200000000 ] - [ 0.0000482400000000, 0.0005567700000000, -0.0003359900000000 ] - [ -0.0018461000000000, 0.0019971300000000, 0.0006774600000000 ] - [ 0.0001384500000000, -0.0003336200000000, 0.0003311000000000 ] - [ -0.0001627000000000, 0.0002011200000000, 0.0001935200000000 ] - [ -0.0001771500000000, 0.0003836100000000, 0.0005388700000000 ] - [ 0.0007499900000000, -0.0006634600000000, 0.0021007100000000 ] - [ 0.0024934300000000, -0.0028930800000000, -0.0002873200000000 ] - [ 0.0002045500000000, 0.0002240900000000, -0.0005068700000000 ] - [ 0.0000586300000000, 0.0000096400000000, -0.0002130000000000 ] - [ 0.0015310100000000, -0.0013229200000000, -0.0019342800000000 ] - [ 0.0001026900000000, 0.0002119700000000, 0.0000197500000000 ] - [ -0.0000530900000000, 0.0002125500000000, -0.0001386300000000 ] - [ 0.0000990600000000, 0.0000231300000000, 0.0001794700000000 ] - [ 0.0039411400000000, 0.0019103900000000, -0.0014971900000000 ] - [ 0.0003164300000000, 0.0001276400000000, -0.0002642600000000 ] - [ -0.0004135100000000, -0.0004135100000000, -0.0001386600000000 ] - [ -0.0002589600000000, -0.0003273600000000, -0.0001628300000000 ] - [ 0.0048171400000000, 0.0002336800000000, 0.0029895500000000 ] - [ 0.0004043900000000, 0.0002876000000000, -0.0000184100000000 ] - [ -0.0002163900000000, -0.0001488100000000, 0.0001478500000000 ] - [ -0.0001747600000000, -0.0002733200000000, 0.0001761100000000 ] - [ 0.0005326000000000, -0.0001706000000000, -0.0000204100000000 ] - [ 0.0006961700000000, 0.0013051500000000, 0.0011175500000000 ] - [ -0.0006867500000000, -0.0000589300000000, -0.0001693500000000 ] - [ -0.0007997400000000, -0.0000009400000000, 0.0000796200000000 ] - [ 0.0006236500000000, -0.0012112200000000, 0.0012356900000000 ] - [ 0.0007830100000000, -0.0007592400000000, 0.0010840400000000 ] - [ 0.0003426600000000, 0.0003361200000000, -0.0001974800000000 ] - [ 0.0005166300000000, -0.0002525700000000, 0.0001529500000000 ] - [ 0.0005467000000000, 0.0003185700000000, -0.0002607100000000 ] - [ -0.0005795700000000, 0.0007392900000000, -0.0000492400000000 ] - [ 0.0010089300000000, -0.0003676500000000, -0.0007141100000000 ] - [ 0.0001080300000000, -0.0001576000000000, -0.0002945100000000 ] - [ -0.0670596000000000, 0.0321441900000000, -0.0494075600000000 ] - [ -0.0002660400000000, 0.0001163400000000, -0.0005886400000000 ] - [ 0.0006244300000000, 0.0003204200000000, -0.0001233000000000 ] - [ 0.0004501900000000, 0.0001193600000000, -0.0000497500000000 ] - [ 0.0009587600000000, -0.0000172900000000, 0.0021317700000000 ] - [ -0.0004091100000000, 0.0003499500000000, -0.0005183100000000 ] - [ 0.0000330000000000, 0.0002591900000000, 0.0000820700000000 ] - [ 0.0003021300000000, -0.0001694700000000, -0.0003898400000000 ] - [ -0.0008508400000000, 0.0013498200000000, 0.0009668500000000 ] - [ -0.0007608200000000, 0.0012350100000000, 0.0011126100000000 ] - [ 0.0014812000000000, 0.0008945700000000, -0.0008418400000000 ] - [ 0.0015111500000000, 0.0008301300000000, -0.0007668500000000 ] - [ -0.0015394900000000, -0.0007557700000000, -0.0007447400000000 ] - [ -0.0014725700000000, -0.0009079900000000, -0.0009611100000000 ] - [ 0.0010073900000000, -0.0015295700000000, -0.0012515400000000 ] - [ 0.0010244900000000, -0.0008165000000000, 0.0022230400000000 ] - [ 0.0006522200000000, 0.0013855900000000, -0.0016673600000000 ] - [ 0.0008120700000000, 0.0014791200000000, -0.0003853700000000 ] - [ -0.0001614400000000, -0.0002675500000000, -0.0017737700000000 ] - [ -0.0007961900000000, -0.0013854900000000, -0.0008183700000000 ] - [ -0.0480670100000000, -0.0115516000000000, 0.0541613300000000 ] - [ 0.0009185400000000, -0.0006911000000000, 0.0016005500000000 ] - [ -0.0006128700000000, 0.0008585400000000, 0.0017529800000000 ] - [ -0.0010609300000000, 0.0008711500000000, 0.0011163800000000 ] - [ -0.0297701700000000, 0.0293335200000000, 0.0133270400000000 ] - [ -0.0004125000000000, 0.0001912600000000, -0.0000711400000000 ] - [ 0.0007484300000000, 0.0005177400000000, -0.0002697400000000 ] - [ 0.0003433500000000, 0.0002910500000000, -0.0000851100000000 ] - [ -0.0004867900000000, -0.0004834900000000, -0.0000454100000000 ] - [ 0.0013399400000000, -0.0011568600000000, 0.0013301600000000 ] - [ 0.0013101700000000, -0.0006955600000000, 0.0001019000000000 ] - [ 0.0004364300000000, -0.0002922000000000, 0.0000572100000000 ] - [ 0.0014620600000000, -0.0015717200000000, 0.0012956600000000 ] - [ 0.0017074900000000, -0.0017759800000000, 0.0013654300000000 ] - [ -0.0000765900000000, 0.0001586200000000, 0.0002197600000000 ] - [ -0.0001138600000000, 0.0000821900000000, 0.0000702300000000 ] - [ -0.0008885000000000, 0.0000714900000000, 0.0005177900000000 ] - [ 0.0004402700000000, -0.0004804800000000, -0.0006854200000000 ] - [ 0.0007442300000000, 0.0005550900000000, 0.0005260300000000 ] - [ 0.0005717800000000, -0.0001004700000000, -0.0003882300000000 ] - [ -0.0006433000000000, -0.0006188500000000, -0.0001124500000000 ] - [ -0.0004076600000000, -0.0000689500000000, -0.0001674600000000 ] - [ -0.0011525000000000, -0.0017215500000000, -0.0010735400000000 ] - [ -0.0007905900000000, -0.0012009700000000, -0.0013693700000000 ] - [ -0.0006079000000000, 0.0001620500000000, -0.0001535500000000 ] - [ -0.0002173700000000, 0.0012822000000000, -0.0012676400000000 ] - [ -0.0006794100000000, 0.0006493100000000, 0.0010991600000000 ] - [ -0.0008037100000000, 0.0007927800000000, 0.0011680400000000 ] - [ -0.0898816800000000, -0.0547494300000000, -0.0157262500000000 ] - [ -0.0018090700000000, -0.0015396500000000, -0.0012695100000000 ] - [ 0.0025898800000000, 0.0011259200000000, -0.0015386900000000 ] - [ 0.0013054800000000, 0.0011554000000000, -0.0012480500000000 ] - [ -0.0014443600000000, 0.0016700800000000, 0.0013080000000000 ] - [ -0.0009057100000000, 0.0010205800000000, 0.0012281700000000 ] - [ -0.0005749700000000, -0.0005537600000000, -0.0000765600000000 ] - [ 0.0000331200000000, -0.0002239400000000, 0.0001602400000000 ] - [ 0.2415675700000000, -0.0001229400000000, -0.0053298300000000 ] - [ 0.0003617300000000, 0.0012123600000000, 0.0007374200000000 ] - [ -0.0018118700000000, 0.0019575200000000, -0.0014065800000000 ] - [ -0.0008674300000000, 0.0019616800000000, 0.0016776900000000 ] - [ 0.0012038200000000, -0.0001720700000000, 0.0008279300000000 ] - [ 0.0006850100000000, -0.0001756000000000, 0.0008792200000000 ] - [ -0.0012178000000000, -0.0011662200000000, -0.0007443200000000 ] - [ -0.0009695200000000, -0.0010651800000000, -0.0008264400000000 ] - [ 0.0009558400000000, 0.0014362300000000, -0.0007965200000000 ] - [ 0.0011389800000000, 0.0012378400000000, -0.0009114200000000 ] - [ -0.0009426800000000, -0.0007324300000000, 0.0006682100000000 ] - [ 0.0002501500000000, -0.0008741100000000, 0.0007418400000000 ] - [ -0.0012087800000000, 0.0002795500000000, 0.0001240000000000 ] - [ -0.0024693100000000, -0.0006560700000000, -0.0015099700000000 ] - [ 0.0010692600000000, -0.0002780800000000, 0.0000341900000000 ] - [ 0.0003133400000000, 0.0006594200000000, -0.0012599200000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015694100000000, -0.0052809000000000, -0.0021912300000000 ] - [ 0.0001028900000000, -0.0002202100000000, -0.0001711700000000 ] - [ 0.0000226900000000, 0.0000549000000000, 0.0001903000000000 ] - [ 0.0001061500000000, 0.0003114100000000, 0.0003660400000000 ] - [ 0.0000881500000000, 0.0001014600000000, 0.0001783500000000 ] - [ 0.0000821500000000, 0.0001745800000000, 0.0002169800000000 ] - [ 0.0007280800000000, -0.0024617800000000, 0.0018156200000000 ] - [ 0.0000210500000000, -0.0006226100000000, -0.0001374000000000 ] - [ -0.0001347000000000, 0.0006131300000000, -0.0000411000000000 ] - [ 0.0000079000000000, 0.0003214700000000, 0.0000763900000000 ] - [ 0.0000382900000000, 0.0004079700000000, -0.0000186100000000 ] - [ 0.0000172800000000, 0.0007172100000000, 0.0000340400000000 ] - [ 0.0000777600000000, -0.0015509500000000, 0.0018638400000000 ] - [ -0.0000317500000000, -0.0001331700000000, -0.0000599500000000 ] - [ 0.0007299100000000, 0.0001583700000000, -0.0003900500000000 ] - [ -0.0007123300000000, -0.0006082400000000, -0.0009123900000000 ] - [ -0.0031726800000000, 0.0021190500000000, -0.0024307400000000 ] - [ -0.0000672800000000, -0.0004911300000000, 0.0000572400000000 ] - [ -0.0004766000000000, 0.0002171200000000, 0.0003356100000000 ] - [ -0.0006822100000000, 0.0004234200000000, 0.0003176000000000 ] - [ 0.0002977000000000, 0.0001197300000000, 0.0002457900000000 ] - [ 0.0003861200000000, 0.0002493000000000, 0.0003682100000000 ] - [ 0.0021143100000000, 0.0027851800000000, -0.0000085300000000 ] - [ 0.0001945100000000, 0.0003963600000000, -0.0003752200000000 ] - [ -0.0009141500000000, 0.0014113400000000, 0.0003469300000000 ] - [ 0.0001283700000000, -0.0004007500000000, 0.0002236900000000 ] - [ 0.0003066000000000, 0.0003855600000000, 0.0003315500000000 ] - [ -0.0000746700000000, 0.0004570300000000, 0.0003149900000000 ] - [ -0.0007056100000000, 0.0001931400000000, -0.0010657600000000 ] - [ 0.0025048000000000, -0.0044378800000000, 0.0024572800000000 ] - [ 0.0005010000000000, -0.0000866600000000, -0.0002069400000000 ] - [ 0.0002481300000000, -0.0002964500000000, -0.0004826300000000 ] - [ 0.0022673700000000, 0.0031363600000000, -0.0037886900000000 ] - [ 0.0001230100000000, 0.0002657300000000, 0.0001588900000000 ] - [ 0.0002483300000000, -0.0000711800000000, 0.0002341700000000 ] - [ 0.0000540700000000, -0.0000397600000000, 0.0002805800000000 ] - [ -0.0024925100000000, 0.0026895500000000, 0.0053093300000000 ] - [ -0.0003084400000000, 0.0000713400000000, -0.0003471700000000 ] - [ 0.0002093800000000, -0.0001125700000000, -0.0000463100000000 ] - [ 0.0000045900000000, -0.0002722500000000, -0.0002697700000000 ] - [ 0.0000085300000000, 0.0041849000000000, -0.0023078600000000 ] - [ -0.0001915200000000, 0.0003534800000000, 0.0001881300000000 ] - [ -0.0004196200000000, -0.0003644800000000, -0.0002150700000000 ] - [ -0.0001341300000000, -0.0002842200000000, 0.0000558700000000 ] - [ 0.0003963300000000, 0.0000393800000000, -0.0002096100000000 ] - [ 0.0009941100000000, 0.0028762100000000, 0.0018712200000000 ] - [ -0.0000636100000000, 0.0001268900000000, 0.0000234900000000 ] - [ -0.0002110800000000, 0.0002236300000000, 0.0000254800000000 ] - [ 0.0013359400000000, -0.0024185400000000, 0.0013683700000000 ] - [ 0.0012128100000000, -0.0011143600000000, 0.0011755600000000 ] - [ -0.0001387800000000, 0.0001539600000000, 0.0000583500000000 ] - [ 0.0001053500000000, -0.0007541800000000, 0.0008566000000000 ] - [ -0.0000102700000000, -0.0001233200000000, 0.0003228900000000 ] - [ -0.0011391300000000, 0.0007165400000000, -0.0004291600000000 ] - [ -0.0000236000000000, 0.0002283000000000, 0.0001866300000000 ] - [ -0.0002004600000000, 0.0000410000000000, 0.0000050100000000 ] - [ -0.0332123600000000, 0.0426879300000000, -0.0331521800000000 ] - [ 0.0003153900000000, 0.0000189100000000, 0.0000890900000000 ] - [ -0.0000578800000000, -0.0003269500000000, 0.0001817500000000 ] - [ 0.0001207200000000, -0.0002168400000000, 0.0001485400000000 ] - [ -0.0004921000000000, -0.0006678200000000, -0.0010993200000000 ] - [ 0.0003338500000000, -0.0007286200000000, 0.0003987700000000 ] - [ 0.0002508800000000, -0.0001160400000000, -0.0002729800000000 ] - [ 0.0006804800000000, -0.0006181300000000, -0.0009619400000000 ] - [ -0.0003297500000000, 0.0007537900000000, -0.0003273900000000 ] - [ -0.0007628000000000, 0.0010287700000000, 0.0014366300000000 ] - [ 0.0012742800000000, 0.0007118500000000, -0.0009619000000000 ] - [ 0.0014436900000000, 0.0006204300000000, -0.0007311700000000 ] - [ -0.0011739900000000, -0.0009494800000000, -0.0011276400000000 ] - [ -0.0011654900000000, -0.0012191700000000, -0.0011158100000000 ] - [ 0.0006800900000000, -0.0014862800000000, 0.0014538600000000 ] - [ 0.0006918600000000, -0.0016590900000000, 0.0001277200000000 ] - [ 0.0002279500000000, 0.0020304300000000, -0.0010488900000000 ] - [ 0.0008061800000000, 0.0014497000000000, -0.0005066700000000 ] - [ -0.0008643900000000, -0.0012709100000000, -0.0008938800000000 ] - [ -0.0008886700000000, -0.0012674600000000, -0.0012351300000000 ] - [ 0.0102696900000000, 0.0213807900000000, -0.0143719600000000 ] - [ 0.0010597600000000, -0.0006128500000000, 0.0013847600000000 ] - [ -0.0014174100000000, 0.0009081400000000, 0.0006768800000000 ] - [ -0.0011659600000000, 0.0009720300000000, 0.0011358300000000 ] - [ -0.0275451500000000, 0.1057864300000000, 0.0373577200000000 ] - [ -0.0004119600000000, 0.0004714300000000, 0.0000238100000000 ] - [ -0.0000514800000000, 0.0001766700000000, 0.0000774500000000 ] - [ -0.0001504200000000, 0.0001138900000000, 0.0001315600000000 ] - [ 0.0001444900000000, -0.0002444700000000, -0.0000291800000000 ] - [ 0.0002395200000000, -0.0006422900000000, 0.0001651000000000 ] - [ -0.0009060900000000, 0.0013898900000000, -0.0004330800000000 ] - [ 0.0000979700000000, 0.0002937700000000, -0.0001690200000000 ] - [ 0.0009282700000000, -0.0010007100000000, 0.0012626400000000 ] - [ 0.0013097000000000, -0.0016588800000000, 0.0013178800000000 ] - [ -0.0003314200000000, -0.0002023400000000, -0.0000264900000000 ] - [ -0.0002557600000000, -0.0003028500000000, -0.0000872100000000 ] - [ 0.0008443100000000, -0.0003687600000000, 0.0011497300000000 ] - [ 0.0010547800000000, -0.0008478700000000, -0.0014574200000000 ] - [ -0.0004541400000000, -0.0000946300000000, -0.0006929300000000 ] - [ -0.0004791300000000, 0.0004235400000000, 0.0001670600000000 ] - [ -0.0008316800000000, -0.0014328100000000, -0.0002993400000000 ] - [ -0.0004021300000000, -0.0002781400000000, -0.0001922500000000 ] - [ -0.0006133600000000, -0.0003694000000000, -0.0011439100000000 ] - [ -0.0000197500000000, -0.0002368000000000, -0.0012781900000000 ] - [ 0.0017058700000000, 0.0013737200000000, -0.0019074400000000 ] - [ 0.0002562200000000, 0.0008806000000000, -0.0006124200000000 ] - [ -0.0009862900000000, 0.0007817700000000, 0.0011399100000000 ] - [ -0.0010320500000000, 0.0009159600000000, 0.0012327500000000 ] - [ 0.0543161400000000, 0.0618066900000000, 0.0105858300000000 ] - [ -0.0008372600000000, -0.0007191100000000, -0.0011678900000000 ] - [ 0.0020053500000000, 0.0023408700000000, -0.0008939500000000 ] - [ 0.0014809000000000, 0.0013753900000000, -0.0012972100000000 ] - [ -0.0011331800000000, 0.0010802900000000, 0.0012899500000000 ] - [ -0.0007829600000000, 0.0005887000000000, 0.0010815800000000 ] - [ -0.0001046300000000, -0.0023480400000000, 0.0005541100000000 ] - [ 0.0001934900000000, -0.0003141900000000, 0.0002382200000000 ] - [ -0.0031356000000000, -0.2375044400000000, -0.0012322600000000 ] - [ -0.0007660500000000, 0.0008210300000000, 0.0005408100000000 ] - [ -0.0008329800000000, 0.0004141300000000, 0.0021217000000000 ] - [ -0.0008317200000000, 0.0013644100000000, 0.0004996000000000 ] - [ -0.0006095900000000, -0.0002359100000000, 0.0002914800000000 ] - [ -0.0006129600000000, -0.0007479700000000, 0.0019791800000000 ] - [ -0.0007212200000000, -0.0008815200000000, -0.0011424900000000 ] - [ -0.0006189700000000, -0.0009037300000000, -0.0008261700000000 ] - [ 0.0009779000000000, 0.0030756600000000, -0.0008290200000000 ] - [ 0.0007890400000000, 0.0014344400000000, -0.0005454600000000 ] - [ 0.0002852800000000, -0.0023708000000000, 0.0016543300000000 ] - [ 0.0004271100000000, -0.0015039800000000, 0.0006978800000000 ] - [ -0.0013600200000000, -0.0006126200000000, -0.0012397900000000 ] - [ -0.0011015400000000, 0.0001338200000000, -0.0017645600000000 ] - [ 0.0013541600000000, 0.0007592700000000, -0.0010194700000000 ] - [ 0.0010958300000000, 0.0020173300000000, -0.0002556900000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015924100000000, 0.0052973000000000, 0.0017141800000000 ] - [ -0.0001049700000000, 0.0002206300000000, -0.0002938300000000 ] - [ -0.0000236200000000, -0.0000489600000000, 0.0002697600000000 ] - [ -0.0001060100000000, -0.0003070500000000, 0.0000921900000000 ] - [ -0.0000837300000000, -0.0000998400000000, 0.0002873900000000 ] - [ -0.0000791000000000, -0.0001741400000000, 0.0002493300000000 ] - [ -0.0007219000000000, 0.0024568000000000, -0.0022658800000000 ] - [ -0.0000203900000000, 0.0006209200000000, -0.0003277800000000 ] - [ 0.0001355200000000, -0.0006102500000000, 0.0000471800000000 ] - [ -0.0000059800000000, -0.0003165400000000, -0.0000692800000000 ] - [ -0.0000382400000000, -0.0004062800000000, 0.0000085500000000 ] - [ -0.0000238200000000, -0.0007219300000000, -0.0000446800000000 ] - [ -0.0000701500000000, 0.0015446400000000, -0.0018637100000000 ] - [ 0.0000300000000000, 0.0001297200000000, 0.0000561500000000 ] - [ -0.0007162600000000, -0.0001649200000000, 0.0003978500000000 ] - [ 0.0007180400000000, 0.0006155600000000, 0.0009287100000000 ] - [ 0.0029872500000000, -0.0030297200000000, 0.0017999900000000 ] - [ -0.0001500700000000, -0.0003980400000000, -0.0007134200000000 ] - [ -0.0004101500000000, 0.0000049500000000, 0.0003154200000000 ] - [ -0.0002018500000000, -0.0002017300000000, 0.0003306600000000 ] - [ 0.0005833200000000, -0.0003315000000000, 0.0004040700000000 ] - [ 0.0004950600000000, -0.0004644300000000, 0.0002852000000000 ] - [ -0.0018844700000000, -0.0019005000000000, -0.0006493900000000 ] - [ 0.0000232500000000, 0.0004939900000000, -0.0002767600000000 ] - [ 0.0011270100000000, -0.0022897000000000, 0.0003033600000000 ] - [ 0.0000864000000000, -0.0004868300000000, 0.0004308800000000 ] - [ -0.0005238200000000, 0.0005066800000000, 0.0003210100000000 ] - [ -0.0001400700000000, 0.0004334000000000, 0.0003365100000000 ] - [ -0.0001909700000000, -0.0004136400000000, 0.0004022200000000 ] - [ -0.0034019100000000, 0.0042459500000000, -0.0031336100000000 ] - [ 0.0003802900000000, 0.0003007300000000, -0.0004440400000000 ] - [ 0.0006381100000000, 0.0005128400000000, -0.0001674300000000 ] - [ -0.0023625400000000, -0.0026288500000000, 0.0036587400000000 ] - [ -0.0001898500000000, 0.0003023200000000, -0.0003370600000000 ] - [ 0.0003188900000000, 0.0001378900000000, -0.0000560700000000 ] - [ 0.0005152000000000, 0.0001084700000000, -0.0001093600000000 ] - [ 0.0019217200000000, -0.0027138700000000, -0.0050695100000000 ] - [ -0.0002590400000000, -0.0001408300000000, 0.0005239700000000 ] - [ -0.0001440500000000, -0.0004529500000000, -0.0001280100000000 ] - [ 0.0000612200000000, -0.0002940300000000, 0.0000926400000000 ] - [ 0.0000613400000000, -0.0035746000000000, 0.0024497100000000 ] - [ 0.0002576100000000, 0.0002090800000000, -0.0000108300000000 ] - [ 0.0003571100000000, -0.0001994700000000, 0.0003915900000000 ] - [ 0.0000684400000000, -0.0002792100000000, 0.0001199700000000 ] - [ 0.0001678500000000, -0.0001049200000000, 0.0000338700000000 ] - [ -0.0004380300000000, -0.0029708400000000, -0.0020723300000000 ] - [ -0.0005034400000000, -0.0000591600000000, -0.0001971500000000 ] - [ -0.0003535600000000, -0.0001565600000000, -0.0001994900000000 ] - [ 0.0008581800000000, 0.0004148900000000, 0.0009951200000000 ] - [ 0.0010097700000000, -0.0009233400000000, 0.0011939800000000 ] - [ 0.0001156100000000, 0.0002031100000000, 0.0000641200000000 ] - [ -0.0001575200000000, 0.0010647900000000, -0.0006847100000000 ] - [ 0.0000457300000000, -0.0002098900000000, -0.0001648300000000 ] - [ 0.0012325200000000, -0.0009906200000000, 0.0006438500000000 ] - [ -0.0003205100000000, -0.0002598700000000, -0.0003218900000000 ] - [ -0.0001479400000000, -0.0000672400000000, -0.0001328000000000 ] - [ 0.0329945000000000, -0.0426557900000000, 0.0321612500000000 ] - [ 0.0000453400000000, 0.0000003200000000, -0.0002012100000000 ] - [ 0.0004311200000000, 0.0003180800000000, -0.0000768000000000 ] - [ 0.0002301400000000, 0.0001940600000000, -0.0000223700000000 ] - [ 0.0004402800000000, 0.0003294300000000, 0.0009259400000000 ] - [ -0.0003791300000000, 0.0004077200000000, -0.0005537600000000 ] - [ -0.0002002800000000, 0.0004254500000000, 0.0001023800000000 ] - [ -0.0006299900000000, 0.0009320600000000, 0.0007965000000000 ] - [ -0.0013424800000000, 0.0017826700000000, 0.0023556700000000 ] - [ -0.0008942500000000, 0.0015035700000000, 0.0005702700000000 ] - [ 0.0012942200000000, 0.0009330000000000, -0.0009735200000000 ] - [ 0.0011429100000000, 0.0010223500000000, -0.0011731800000000 ] - [ -0.0013973700000000, -0.0006946200000000, -0.0008064900000000 ] - [ -0.0013833900000000, -0.0004292700000000, -0.0008610000000000 ] - [ 0.0009692400000000, -0.0010566000000000, 0.0005314300000000 ] - [ 0.0009568400000000, -0.0008890300000000, 0.0018404400000000 ] - [ 0.0014275400000000, 0.0005324700000000, -0.0008880800000000 ] - [ 0.0008474600000000, 0.0010814900000000, -0.0014997200000000 ] - [ -0.0007854300000000, -0.0012718000000000, -0.0010957500000000 ] - [ -0.0007690500000000, -0.0012461100000000, -0.0007960500000000 ] - [ -0.0074813800000000, -0.0229406700000000, 0.0160083600000000 ] - [ 0.0015195600000000, -0.0010306800000000, 0.0005363800000000 ] - [ -0.0011497700000000, 0.0007407000000000, 0.0012696400000000 ] - [ -0.0014017500000000, 0.0006736100000000, 0.0008068900000000 ] - [ 0.0288933100000000, -0.1100470800000000, -0.0396802100000000 ] - [ -0.0000693700000000, -0.0004199800000000, -0.0001279900000000 ] - [ 0.0000443500000000, 0.0002892600000000, 0.0000540000000000 ] - [ 0.0001116700000000, 0.0003410300000000, 0.0000131000000000 ] - [ -0.0001924800000000, -0.0002369400000000, 0.0001355500000000 ] - [ -0.0002272100000000, 0.0001868000000000, -0.0000281700000000 ] - [ 0.0013826800000000, -0.0014305600000000, 0.0003239600000000 ] - [ 0.0003805200000000, -0.0003284000000000, 0.0000566600000000 ] - [ 0.0011081700000000, -0.0012221600000000, 0.0011060200000000 ] - [ 0.0006814200000000, -0.0005037000000000, 0.0010413100000000 ] - [ -0.0001596500000000, 0.0001271000000000, 0.0001214100000000 ] - [ -0.0002244500000000, 0.0002604700000000, 0.0001982500000000 ] - [ -0.0008607200000000, -0.0000896900000000, -0.0013021800000000 ] - [ -0.0010761100000000, 0.0003917900000000, 0.0013312700000000 ] - [ 0.0004397300000000, 0.0005679700000000, 0.0005741600000000 ] - [ 0.0004719700000000, 0.0000465700000000, -0.0002927900000000 ] - [ 0.0005092600000000, 0.0014894000000000, 0.0004481900000000 ] - [ 0.0000513800000000, 0.0003049600000000, 0.0003190100000000 ] - [ -0.0013846900000000, -0.0017979500000000, -0.0012161400000000 ] - [ -0.0019765900000000, -0.0019322600000000, -0.0010825300000000 ] - [ 0.0003175700000000, 0.0008280800000000, -0.0004605200000000 ] - [ 0.0017504000000000, 0.0012975900000000, -0.0017350700000000 ] - [ -0.0012574300000000, 0.0012739900000000, 0.0012346900000000 ] - [ -0.0011873800000000, 0.0011189700000000, 0.0011360300000000 ] - [ -0.0544823500000000, -0.0628626600000000, -0.0126288600000000 ] - [ -0.0013870100000000, -0.0013219200000000, -0.0012017300000000 ] - [ 0.0001801600000000, -0.0003160700000000, -0.0014755500000000 ] - [ 0.0007289300000000, 0.0006543200000000, -0.0010696800000000 ] - [ -0.0008646900000000, 0.0010940600000000, 0.0010711300000000 ] - [ -0.0011949600000000, 0.0015610300000000, 0.0012763900000000 ] - [ 0.0005770500000000, 0.0023552100000000, -0.0004308200000000 ] - [ 0.0002886700000000, 0.0003610100000000, -0.0001314800000000 ] - [ -0.0017086300000000, 0.2428190400000000, 0.0058153400000000 ] - [ -0.0005358500000000, 0.0013789900000000, 0.0010590900000000 ] - [ -0.0013570700000000, 0.0008579400000000, -0.0005103600000000 ] - [ -0.0013560700000000, -0.0000708800000000, 0.0010890200000000 ] - [ 0.0028173200000000, -0.0010516800000000, 0.0013014100000000 ] - [ 0.0028129700000000, -0.0005344300000000, -0.0003977900000000 ] - [ -0.0005757400000000, -0.0013130000000000, -0.0004549900000000 ] - [ -0.0006753300000000, -0.0012942500000000, -0.0007765600000000 ] - [ 0.0003073500000000, -0.0008791900000000, -0.0007711600000000 ] - [ 0.0005090100000000, 0.0007640400000000, -0.0010544300000000 ] - [ 0.0010208300000000, 0.0001854300000000, -0.0000589100000000 ] - [ 0.0008739500000000, -0.0006938300000000, 0.0009023900000000 ] - [ -0.0008402100000000, -0.0006721500000000, -0.0003464100000000 ] - [ -0.0010936700000000, -0.0014208200000000, 0.0001701400000000 ] - [ 0.0008395800000000, 0.0005342000000000, -0.0005665000000000 ] - [ 0.0010906200000000, -0.0007444300000000, -0.0013492300000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0027493200000000, -0.0014850200000000, -0.0005384700000000 ] - [ -0.0000156600000000, 0.0000536000000000, 0.0000410600000000 ] - [ 0.0000494400000000, -0.0000991900000000, 0.0006488300000000 ] - [ 0.0001478200000000, -0.0001255200000000, -0.0000176800000000 ] - [ 0.0001783600000000, -0.0000803300000000, -0.0003842600000000 ] - [ -0.0000095200000000, -0.0000601500000000, 0.0006676400000000 ] - [ 0.0013264700000000, 0.0000984200000000, 0.0002369200000000 ] - [ -0.0000531200000000, 0.0000334500000000, 0.0001210600000000 ] - [ -0.0001932900000000, 0.0001184900000000, -0.0002024600000000 ] - [ 0.0000050500000000, -0.0000361200000000, 0.0002171800000000 ] - [ -0.0000470000000000, -0.0000453900000000, -0.0000380700000000 ] - [ -0.0000831800000000, 0.0000597300000000, 0.0000419600000000 ] - [ -0.0002226000000000, 0.0019808900000000, -0.0054564200000000 ] - [ -0.0000232300000000, 0.0000839500000000, 0.0004506600000000 ] - [ -0.0030272600000000, 0.0001494200000000, 0.0021448300000000 ] - [ 0.0005946800000000, 0.0003136400000000, 0.0009530800000000 ] - [ -0.0018918000000000, 0.0003995400000000, -0.0018447100000000 ] - [ -0.0000991500000000, -0.0004184100000000, 0.0000666400000000 ] - [ -0.0007284100000000, -0.0000100900000000, 0.0001290800000000 ] - [ -0.0002921400000000, 0.0000953900000000, 0.0004696200000000 ] - [ 0.0007315900000000, -0.0000744800000000, -0.0000833500000000 ] - [ 0.0002523500000000, -0.0002381000000000, 0.0006270100000000 ] - [ 0.0006433500000000, 0.0009362200000000, -0.0000439600000000 ] - [ 0.0001046700000000, 0.0004262300000000, -0.0000369900000000 ] - [ 0.0021036300000000, -0.0034364500000000, -0.0003923200000000 ] - [ 0.0000854100000000, -0.0004853500000000, 0.0008495800000000 ] - [ 0.0001012100000000, 0.0003769400000000, -0.0003368900000000 ] - [ -0.0002044000000000, 0.0004427000000000, 0.0010661200000000 ] - [ 0.0008349600000000, -0.0005584500000000, 0.0037181500000000 ] - [ -0.0007791300000000, 0.0023638500000000, 0.0065577700000000 ] - [ 0.0003953000000000, 0.0001068400000000, -0.0002449200000000 ] - [ 0.0005377600000000, 0.0002444500000000, -0.0004234600000000 ] - [ 0.0017859100000000, -0.0024939800000000, -0.0033924200000000 ] - [ -0.0001087500000000, 0.0003119200000000, 0.0002549200000000 ] - [ -0.0000772900000000, 0.0001914300000000, -0.0002564500000000 ] - [ 0.0003042800000000, -0.0000246700000000, 0.0003057700000000 ] - [ 0.0006666700000000, 0.0056442800000000, 0.0016755200000000 ] - [ -0.0004589700000000, -0.0000749700000000, 0.0007436800000000 ] - [ -0.0001877600000000, -0.0003238200000000, -0.0004407600000000 ] - [ 0.0002089200000000, -0.0002875500000000, 0.0002785300000000 ] - [ -0.0028057000000000, -0.0020103700000000, -0.0006176400000000 ] - [ 0.0001055300000000, 0.0002883000000000, 0.0003474200000000 ] - [ -0.0001307100000000, -0.0002733200000000, -0.0001560400000000 ] - [ -0.0000951000000000, -0.0002633100000000, 0.0004619000000000 ] - [ 0.0005120000000000, -0.0003026600000000, 0.0002974000000000 ] - [ 0.0003462300000000, 0.0007394200000000, 0.0009094300000000 ] - [ -0.0004537200000000, 0.0000649500000000, 0.0001310000000000 ] - [ -0.0000769100000000, -0.0000788300000000, -0.0003947800000000 ] - [ 0.0008769900000000, -0.0014241900000000, 0.0015059100000000 ] - [ 0.0008146400000000, -0.0007495500000000, 0.0008655000000000 ] - [ 0.0004386300000000, 0.0004841000000000, -0.0003977900000000 ] - [ -0.0004737700000000, 0.0011837400000000, -0.0009612100000000 ] - [ 0.0005541900000000, -0.0000918100000000, -0.0005986400000000 ] - [ -0.0004031900000000, -0.0011177600000000, -0.0005151000000000 ] - [ -0.0010800100000000, 0.0001166000000000, 0.0006819100000000 ] - [ 0.0003117800000000, -0.0003162300000000, -0.0007069000000000 ] - [ 0.0464298000000000, -0.0327234800000000, 0.0702686200000000 ] - [ -0.0004705000000000, 0.0002652100000000, -0.0012031300000000 ] - [ 0.0000345700000000, -0.0001751200000000, 0.0004693900000000 ] - [ 0.0004383600000000, 0.0001797000000000, -0.0003958400000000 ] - [ 0.0001306300000000, -0.0004326700000000, 0.0003598000000000 ] - [ -0.0000601500000000, 0.0001491600000000, -0.0004767700000000 ] - [ -0.0001404000000000, 0.0005390900000000, 0.0003949200000000 ] - [ 0.0003040500000000, -0.0002211100000000, -0.0006182200000000 ] - [ -0.0005027400000000, 0.0011947200000000, 0.0002355800000000 ] - [ -0.0007081400000000, 0.0015707800000000, 0.0003208200000000 ] - [ 0.0010430500000000, 0.0009793800000000, -0.0016322200000000 ] - [ 0.0016443800000000, 0.0007856200000000, -0.0002166700000000 ] - [ -0.0010766800000000, -0.0008575600000000, -0.0015458700000000 ] - [ -0.0012530700000000, -0.0008555200000000, -0.0008352300000000 ] - [ 0.0010444300000000, -0.0004763300000000, 0.0022700000000000 ] - [ 0.0007859600000000, -0.0014487200000000, 0.0005351900000000 ] - [ 0.0016404600000000, -0.0005802800000000, -0.0006737100000000 ] - [ 0.0009490900000000, 0.0007354600000000, -0.0022153200000000 ] - [ 0.0000750200000000, 0.0011200500000000, -0.0027931100000000 ] - [ -0.0009541300000000, -0.0007464500000000, -0.0020992300000000 ] - [ -0.0542386000000000, -0.0157505200000000, 0.1178542200000000 ] - [ 0.0019773200000000, -0.0007375300000000, -0.0006759000000000 ] - [ -0.0004302200000000, 0.0009154900000000, 0.0022602100000000 ] - [ -0.0017665100000000, 0.0006699500000000, 0.0000645400000000 ] - [ -0.0131597500000000, 0.0358912200000000, 0.0362416500000000 ] - [ -0.0001950600000000, -0.0003193700000000, -0.0005044600000000 ] - [ 0.0013065700000000, 0.0007209700000000, -0.0006811100000000 ] - [ -0.0005680100000000, 0.0000818600000000, 0.0003112700000000 ] - [ -0.0002287600000000, -0.0005834400000000, -0.0000816800000000 ] - [ -0.0010678600000000, 0.0003827100000000, -0.0007884500000000 ] - [ -0.0001125700000000, 0.0001330200000000, 0.0001347900000000 ] - [ 0.0001953800000000, 0.0001662300000000, -0.0002912400000000 ] - [ 0.0016260900000000, -0.0020624400000000, 0.0010404200000000 ] - [ 0.0003185300000000, -0.0002489400000000, 0.0009268200000000 ] - [ -0.0000482600000000, 0.0003925000000000, 0.0005092400000000 ] - [ -0.0002946200000000, -0.0001768600000000, -0.0002992000000000 ] - [ -0.0015597100000000, 0.0009338100000000, 0.0001180300000000 ] - [ 0.0001466900000000, -0.0004470100000000, -0.0005278800000000 ] - [ -0.0001010800000000, 0.0002792100000000, 0.0000317900000000 ] - [ 0.0003276000000000, 0.0002042400000000, -0.0002658700000000 ] - [ -0.0002446000000000, -0.0006541300000000, 0.0003727200000000 ] - [ -0.0003935700000000, -0.0001403100000000, -0.0003315300000000 ] - [ -0.0013918700000000, -0.0016754900000000, -0.0012781500000000 ] - [ -0.0006896500000000, -0.0009320000000000, -0.0012638100000000 ] - [ 0.0000696900000000, 0.0002415500000000, -0.0006322400000000 ] - [ 0.0027650700000000, 0.0027374800000000, -0.0015819000000000 ] - [ -0.0015543100000000, 0.0012966900000000, 0.0015235200000000 ] - [ -0.0010159600000000, 0.0009820500000000, 0.0008995000000000 ] - [ 0.0128558300000000, 0.0095946300000000, 0.0195091700000000 ] - [ -0.0012188700000000, -0.0010970300000000, -0.0013581800000000 ] - [ 0.0015802800000000, 0.0014108900000000, -0.0008493400000000 ] - [ 0.0011610500000000, 0.0010578600000000, -0.0013732600000000 ] - [ -0.0017607100000000, 0.0021901800000000, 0.0014174500000000 ] - [ -0.0008525600000000, 0.0007882700000000, 0.0009819900000000 ] - [ 0.0003425700000000, 0.0002317600000000, 0.0007855300000000 ] - [ 0.0003798900000000, 0.0003875900000000, -0.0003835500000000 ] - [ 0.0081806400000000, -0.0022178900000000, -0.2512110200000000 ] - [ -0.0005877800000000, 0.0008347800000000, 0.0022907500000000 ] - [ -0.0007983600000000, 0.0015498800000000, 0.0007680300000000 ] - [ -0.0023996600000000, -0.0015424000000000, 0.0007738900000000 ] - [ 0.0022959700000000, -0.0007327400000000, 0.0017234700000000 ] - [ 0.0005881500000000, -0.0006828400000000, 0.0017250100000000 ] - [ -0.0006043300000000, -0.0014391800000000, -0.0016756300000000 ] - [ -0.0006844500000000, -0.0011204700000000, -0.0001148800000000 ] - [ 0.0006495100000000, 0.0011255300000000, -0.0004669100000000 ] - [ 0.0007716900000000, 0.0008407500000000, -0.0001488400000000 ] - [ 0.0005156000000000, -0.0019555600000000, -0.0005177800000000 ] - [ 0.0005942800000000, -0.0009918700000000, 0.0018118800000000 ] - [ -0.0013202300000000, 0.0001817700000000, 0.0014605900000000 ] - [ -0.0005555300000000, -0.0011114100000000, 0.0005875900000000 ] - [ 0.0015349900000000, -0.0002823900000000, 0.0014504300000000 ] - [ 0.0020593700000000, 0.0013546600000000, 0.0005948800000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0027589200000000, 0.0014774100000000, 0.0000836400000000 ] - [ 0.0000141300000000, -0.0000529600000000, -0.0005041700000000 ] - [ -0.0000511000000000, 0.0001025700000000, -0.0001843200000000 ] - [ -0.0001471000000000, 0.0001320200000000, 0.0004807700000000 ] - [ -0.0001718100000000, 0.0000798200000000, 0.0008481400000000 ] - [ 0.0000122200000000, 0.0000608100000000, -0.0001998000000000 ] - [ -0.0013131500000000, -0.0000939200000000, -0.0007028800000000 ] - [ 0.0000543000000000, -0.0000413400000000, -0.0005837000000000 ] - [ 0.0001899400000000, -0.0001135200000000, 0.0002112500000000 ] - [ -0.0000034000000000, 0.0000395300000000, -0.0002085600000000 ] - [ 0.0000444600000000, 0.0000411600000000, 0.0000269900000000 ] - [ 0.0000761800000000, -0.0000597000000000, -0.0000524400000000 ] - [ 0.0001897600000000, -0.0019933500000000, 0.0054343600000000 ] - [ 0.0000193600000000, -0.0000885900000000, -0.0004529000000000 ] - [ 0.0030013500000000, -0.0001478400000000, -0.0021169600000000 ] - [ -0.0005982700000000, -0.0003161000000000, -0.0009418900000000 ] - [ 0.0016744000000000, -0.0012893900000000, 0.0011865300000000 ] - [ -0.0001184900000000, -0.0004705600000000, -0.0007183300000000 ] - [ -0.0001596200000000, 0.0002292800000000, 0.0005235600000000 ] - [ -0.0005930800000000, 0.0001263500000000, 0.0001818200000000 ] - [ 0.0001534000000000, -0.0001393600000000, 0.0007316300000000 ] - [ 0.0006284400000000, 0.0000253700000000, 0.0000297900000000 ] - [ -0.0004455300000000, -0.0000609000000000, -0.0006021600000000 ] - [ 0.0001141800000000, 0.0004632700000000, -0.0006176700000000 ] - [ -0.0018938300000000, 0.0025614100000000, 0.0010426400000000 ] - [ 0.0001284400000000, -0.0004026100000000, -0.0001923000000000 ] - [ -0.0003156300000000, 0.0005115300000000, 0.0009872500000000 ] - [ -0.0000123300000000, 0.0004433400000000, -0.0004057400000000 ] - [ -0.0017032300000000, 0.0003357100000000, -0.0043287700000000 ] - [ -0.0001056800000000, -0.0026313000000000, -0.0073316700000000 ] - [ 0.0004835700000000, 0.0001061100000000, -0.0004075000000000 ] - [ 0.0003469600000000, -0.0000308600000000, -0.0002264300000000 ] - [ -0.0018517100000000, 0.0030274000000000, 0.0032058900000000 ] - [ 0.0000433000000000, 0.0002526700000000, -0.0004287000000000 ] - [ 0.0006380800000000, -0.0001247000000000, 0.0004347200000000 ] - [ 0.0002620700000000, 0.0000902500000000, -0.0001306500000000 ] - [ -0.0012214300000000, -0.0056379900000000, -0.0014782000000000 ] - [ -0.0001072800000000, 0.0000086400000000, -0.0005702400000000 ] - [ 0.0002484100000000, -0.0002411100000000, 0.0002665000000000 ] - [ -0.0001450000000000, -0.0002797300000000, -0.0004554500000000 ] - [ 0.0028756800000000, 0.0025976000000000, 0.0008062500000000 ] - [ -0.0000380500000000, 0.0002740000000000, -0.0001689500000000 ] - [ 0.0000654100000000, -0.0002917500000000, 0.0003335000000000 ] - [ 0.0000287800000000, -0.0003012800000000, -0.0002814900000000 ] - [ 0.0000522500000000, 0.0002349100000000, -0.0004707700000000 ] - [ 0.0002179300000000, -0.0008002300000000, -0.0010690300000000 ] - [ -0.0001147800000000, -0.0000007400000000, -0.0003046100000000 ] - [ -0.0004857800000000, 0.0001438400000000, 0.0002226800000000 ] - [ 0.0013146900000000, -0.0005952600000000, 0.0008629100000000 ] - [ 0.0013889100000000, -0.0012734600000000, 0.0015002500000000 ] - [ -0.0004654300000000, -0.0001386300000000, 0.0005278600000000 ] - [ 0.0004165000000000, -0.0008843700000000, 0.0011397400000000 ] - [ -0.0004869800000000, -0.0001956100000000, 0.0007636800000000 ] - [ 0.0004655200000000, 0.0008353700000000, 0.0007055700000000 ] - [ 0.0007557600000000, -0.0001585100000000, -0.0008295200000000 ] - [ -0.0006439900000000, 0.0002781000000000, 0.0005653100000000 ] - [ -0.0481535200000000, 0.0340561100000000, -0.0717461900000000 ] - [ 0.0008078000000000, -0.0002348600000000, 0.0010647800000000 ] - [ 0.0003343200000000, 0.0001627700000000, -0.0003593700000000 ] - [ -0.0000987500000000, -0.0002117100000000, 0.0005334200000000 ] - [ -0.0001745500000000, 0.0001138600000000, -0.0004990400000000 ] - [ 0.0000060800000000, -0.0004625200000000, 0.0003130100000000 ] - [ 0.0002001200000000, -0.0002424100000000, -0.0005728600000000 ] - [ -0.0002387500000000, 0.0005107000000000, 0.0004313500000000 ] - [ -0.0011570100000000, 0.0013270500000000, 0.0017982300000000 ] - [ -0.0009520800000000, 0.0009478500000000, 0.0017097300000000 ] - [ 0.0015150200000000, 0.0006681400000000, -0.0003203300000000 ] - [ 0.0009364300000000, 0.0008550200000000, -0.0016960300000000 ] - [ -0.0014851500000000, -0.0007885700000000, -0.0004065100000000 ] - [ -0.0012943000000000, -0.0007968400000000, -0.0011430800000000 ] - [ 0.0006072000000000, -0.0020669800000000, -0.0002730400000000 ] - [ 0.0008674700000000, -0.0010884700000000, 0.0014643200000000 ] - [ 0.0000408500000000, 0.0031056000000000, -0.0012919900000000 ] - [ 0.0007078400000000, 0.0017833800000000, 0.0001934100000000 ] - [ -0.0017053600000000, -0.0036193900000000, 0.0007779900000000 ] - [ -0.0007064300000000, -0.0017587200000000, 0.0000500200000000 ] - [ 0.0536780900000000, 0.0132642100000000, -0.1113975400000000 ] - [ 0.0005834900000000, -0.0009072900000000, 0.0026310500000000 ] - [ -0.0021167100000000, 0.0007355400000000, -0.0002807900000000 ] - [ -0.0007896300000000, 0.0009778300000000, 0.0019003500000000 ] - [ 0.0127418100000000, -0.0365406800000000, -0.0362885400000000 ] - [ -0.0002810400000000, 0.0003493000000000, 0.0003898500000000 ] - [ -0.0013179700000000, -0.0002561100000000, 0.0008177300000000 ] - [ 0.0005171900000000, 0.0003674900000000, -0.0001608400000000 ] - [ 0.0001865300000000, 0.0001011100000000, 0.0001917800000000 ] - [ 0.0011070200000000, -0.0008507100000000, 0.0009443200000000 ] - [ 0.0005831800000000, -0.0001479300000000, -0.0002559500000000 ] - [ 0.0002777900000000, -0.0001871900000000, 0.0001748900000000 ] - [ 0.0004041800000000, -0.0001554300000000, 0.0013277500000000 ] - [ 0.0016666100000000, -0.0019068400000000, 0.0014323200000000 ] - [ -0.0004388100000000, -0.0004579200000000, -0.0004069300000000 ] - [ -0.0001810500000000, 0.0001460400000000, 0.0004152100000000 ] - [ 0.0014833800000000, -0.0013601800000000, -0.0002798700000000 ] - [ -0.0001871700000000, -0.0000030900000000, 0.0003841100000000 ] - [ 0.0001051500000000, 0.0001880200000000, -0.0001536300000000 ] - [ -0.0003213000000000, 0.0002592000000000, 0.0001369800000000 ] - [ -0.0000844600000000, 0.0006928000000000, -0.0002210100000000 ] - [ 0.0000553600000000, 0.0001742700000000, 0.0004697500000000 ] - [ -0.0005967700000000, -0.0004828300000000, -0.0010773000000000 ] - [ -0.0012879400000000, -0.0012153000000000, -0.0010933600000000 ] - [ 0.0019249500000000, 0.0019302300000000, -0.0017244900000000 ] - [ -0.0008088800000000, -0.0005998100000000, -0.0007580900000000 ] - [ -0.0006858100000000, 0.0007525800000000, 0.0008520200000000 ] - [ -0.0011905400000000, 0.0010411900000000, 0.0014681200000000 ] - [ -0.0153605800000000, -0.0117243100000000, -0.0219412800000000 ] - [ -0.0009915500000000, -0.0009324700000000, -0.0010064600000000 ] - [ 0.0006238800000000, 0.0006058400000000, -0.0015140400000000 ] - [ 0.0010364900000000, 0.0009618800000000, -0.0009909100000000 ] - [ -0.0002353400000000, -0.0000185500000000, 0.0009448600000000 ] - [ -0.0011190500000000, 0.0013487300000000, 0.0013735800000000 ] - [ 0.0001244700000000, -0.0002224500000000, -0.0006595200000000 ] - [ 0.0000950700000000, -0.0003621800000000, 0.0005004200000000 ] - [ -0.0039539000000000, 0.0047599000000000, 0.2494898200000000 ] - [ -0.0006988300000000, 0.0013638600000000, -0.0006889500000000 ] - [ -0.0013993500000000, -0.0002474800000000, 0.0008202300000000 ] - [ 0.0002218400000000, 0.0028516500000000, 0.0008258200000000 ] - [ -0.0000692400000000, -0.0005507500000000, -0.0001279900000000 ] - [ 0.0016079300000000, -0.0006019300000000, -0.0001268200000000 ] - [ -0.0006940600000000, -0.0007617800000000, 0.0000840700000000 ] - [ -0.0006059800000000, -0.0010788700000000, -0.0014827700000000 ] - [ 0.0006275200000000, 0.0010764200000000, -0.0011213500000000 ] - [ 0.0005260700000000, 0.0013583400000000, -0.0014480800000000 ] - [ 0.0007621400000000, -0.0002503700000000, 0.0021113100000000 ] - [ 0.0006951900000000, -0.0012072800000000, -0.0002127400000000 ] - [ -0.0008783200000000, -0.0014553600000000, -0.0030315500000000 ] - [ -0.0016571800000000, -0.0001765500000000, -0.0021844600000000 ] - [ 0.0006532200000000, 0.0015437000000000, -0.0030400300000000 ] - [ 0.0001350800000000, -0.0000712700000000, -0.0021762800000000 ]