# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ea16ca0-74d7-4e9b-991b-87e603d71a97/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 LiScSiO4 / Pnma (62) / materials id 6224](https://mdr.nims.go.jp/datasets/4110f079-6606-4c8c-b13c-43917a24e803) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.420122670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.954486510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.807646980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.668705940000000, 0.538182390000000, 0.784094370000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.331294060000000, 0.461817610000000, 0.215905630000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.168705940000000, 0.538182390000000, 0.715905630000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.668705940000000, 0.961817610000000, 0.784094370000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.831294060000000, 0.038182390000000, 0.284094370000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.900933910000000, 0.250000000000000, 0.769938100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.831294060000000, 0.461817610000000, 0.284094370000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.331294060000000, 0.038182390000000, 0.215905630000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.099066090000000, 0.750000000000000, 0.230061900000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.400933910000000, 0.250000000000000, 0.730061900000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.446841100000000, 0.750000000000000, 0.801038310000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.599066090000000, 0.750000000000000, 0.269938100000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.946841100000000, 0.750000000000000, 0.698961690000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.053158900000000, 0.250000000000000, 0.301038310000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.553158900000000, 0.250000000000000, 0.198961690000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.168705940000000, 0.961817610000000, 0.715905630000000 ] mass: 15.999400 - symbol: Si # 21 coordinates: [ 0.090578540000000, 0.750000000000000, 0.565524780000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.909421460000000, 0.250000000000000, 0.434475220000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.590578540000000, 0.750000000000000, 0.934475220000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.409421460000000, 0.250000000000000, 0.065524780000000 ] mass: 28.085500 - symbol: Sc # 25 coordinates: [ 0.225976290000000, 0.250000000000000, 0.504752900000000 ] mass: 44.955912 - symbol: Sc # 26 coordinates: [ 0.725976290000000, 0.250000000000000, 0.995247100000000 ] mass: 44.955912 - symbol: Sc # 27 coordinates: [ 0.774023710000000, 0.750000000000000, 0.495247100000000 ] mass: 44.955912 - symbol: Sc # 28 coordinates: [ 0.274023710000000, 0.750000000000000, 0.004752900000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.095968160037026, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.167940593755749, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.208001961075769 ] # c*unit_cell: lattice: - [ 10.420122670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.954486510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.807646980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.668705940000000, 0.538182390000000, 0.784094370000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.331294060000000, 0.461817610000000, 0.215905630000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.168705940000000, 0.538182390000000, 0.715905630000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.668705940000000, 0.961817610000000, 0.784094370000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.831294060000000, 0.038182390000000, 0.284094370000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.900933910000000, 0.250000000000000, 0.769938100000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.831294060000000, 0.461817610000000, 0.284094370000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.331294060000000, 0.038182390000000, 0.215905630000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.099066090000000, 0.750000000000000, 0.230061900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.400933910000000, 0.250000000000000, 0.730061900000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.446841100000000, 0.750000000000000, 0.801038310000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.599066090000000, 0.750000000000000, 0.269938100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.946841100000000, 0.750000000000000, 0.698961690000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.053158900000000, 0.250000000000000, 0.301038310000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.553158900000000, 0.250000000000000, 0.198961690000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.168705940000000, 0.961817610000000, 0.715905630000000 ] mass: 15.999400 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.090578540000000, 0.750000000000000, 0.565524780000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.909421460000000, 0.250000000000000, 0.434475220000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.590578540000000, 0.750000000000000, 0.934475220000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.409421460000000, 0.250000000000000, 0.065524780000000 ] mass: 28.085500 reduced_to: 24 - symbol: Sc # 25 coordinates: [ 0.225976290000000, 0.250000000000000, 0.504752900000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.725976290000000, 0.250000000000000, 0.995247100000000 ] mass: 44.955912 reduced_to: 26 - symbol: Sc # 27 coordinates: [ 0.774023710000000, 0.750000000000000, 0.495247100000000 ] mass: 44.955912 reduced_to: 27 - symbol: Sc # 28 coordinates: [ 0.274023710000000, 0.750000000000000, 0.004752900000000 ] mass: 44.955912 reduced_to: 28supercell: lattice: - [ 10.420122670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.908973019999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.615293960000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.668705940000000, 0.269091195000000, 0.392047185000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.668705940000000, 0.769091195000000, 0.392047185000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.668705940000000, 0.269091195000000, 0.892047185000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.668705940000000, 0.769091195000000, 0.892047185000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.331294060000000, 0.230908805000000, 0.107952815000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.331294060000000, 0.730908805000000, 0.107952815000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.331294060000000, 0.230908805000000, 0.607952815000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.331294060000000, 0.730908805000000, 0.607952815000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.168705940000000, 0.269091195000000, 0.357952815000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.168705940000000, 0.769091195000000, 0.357952815000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.168705940000000, 0.269091195000000, 0.857952815000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.168705940000000, 0.769091195000000, 0.857952815000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.668705940000000, 0.480908805000000, 0.392047185000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.668705940000000, 0.980908805000000, 0.392047185000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.668705940000000, 0.480908805000000, 0.892047185000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.668705940000000, 0.980908805000000, 0.892047185000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.831294060000000, 0.019091195000000, 0.142047185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.831294060000000, 0.519091195000000, 0.142047185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.831294060000000, 0.019091195000000, 0.642047185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.831294060000000, 0.519091195000000, 0.642047185000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.900933910000000, 0.125000000000000, 0.384969050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.900933910000000, 0.625000000000000, 0.384969050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.900933910000000, 0.125000000000000, 0.884969050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.900933910000000, 0.625000000000000, 0.884969050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.831294060000000, 0.230908805000000, 0.142047185000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.831294060000000, 0.730908805000000, 0.142047185000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.831294060000000, 0.230908805000000, 0.642047185000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.831294060000000, 0.730908805000000, 0.642047185000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.331294060000000, 0.019091195000000, 0.107952815000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.331294060000000, 0.519091195000000, 0.107952815000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.331294060000000, 0.019091195000000, 0.607952815000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.331294060000000, 0.519091195000000, 0.607952815000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.099066090000000, 0.375000000000000, 0.115030950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.099066090000000, 0.875000000000000, 0.115030950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.099066090000000, 0.375000000000000, 0.615030950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.099066090000000, 0.875000000000000, 0.615030950000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.400933910000000, 0.125000000000000, 0.365030950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.400933910000000, 0.625000000000000, 0.365030950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.400933910000000, 0.125000000000000, 0.865030950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.400933910000000, 0.625000000000000, 0.865030950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.446841100000000, 0.375000000000000, 0.400519155000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.446841100000000, 0.875000000000000, 0.400519155000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.446841100000000, 0.375000000000000, 0.900519155000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.446841100000000, 0.875000000000000, 0.900519155000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.599066090000000, 0.375000000000000, 0.134969050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.599066090000000, 0.875000000000000, 0.134969050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.599066090000000, 0.375000000000000, 0.634969050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.599066090000000, 0.875000000000000, 0.634969050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.946841100000000, 0.375000000000000, 0.349480845000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.946841100000000, 0.875000000000000, 0.349480845000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.946841100000000, 0.375000000000000, 0.849480845000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.946841100000000, 0.875000000000000, 0.849480845000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.053158900000000, 0.125000000000000, 0.150519155000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.053158900000000, 0.625000000000000, 0.150519155000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.053158900000000, 0.125000000000000, 0.650519155000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.053158900000000, 0.625000000000000, 0.650519155000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.553158900000000, 0.125000000000000, 0.099480845000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.553158900000000, 0.625000000000000, 0.099480845000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.553158900000000, 0.125000000000000, 0.599480845000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.553158900000000, 0.625000000000000, 0.599480845000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.168705940000000, 0.480908805000000, 0.357952815000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.168705940000000, 0.980908805000000, 0.357952815000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.168705940000000, 0.480908805000000, 0.857952815000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.168705940000000, 0.980908805000000, 0.857952815000000 ] mass: 15.999400 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.090578540000000, 0.375000000000000, 0.282762390000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.090578540000000, 0.875000000000000, 0.282762390000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.090578540000000, 0.375000000000000, 0.782762390000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.090578540000000, 0.875000000000000, 0.782762390000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.909421460000000, 0.125000000000000, 0.217237610000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.909421460000000, 0.625000000000000, 0.217237610000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.909421460000000, 0.125000000000000, 0.717237610000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.909421460000000, 0.625000000000000, 0.717237610000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.590578540000000, 0.375000000000000, 0.467237610000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.590578540000000, 0.875000000000000, 0.467237610000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.590578540000000, 0.375000000000000, 0.967237610000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.590578540000000, 0.875000000000000, 0.967237610000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.409421460000000, 0.125000000000000, 0.032762390000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 94 coordinates: [ 0.409421460000000, 0.625000000000000, 0.032762390000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.409421460000000, 0.125000000000000, 0.532762390000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.409421460000000, 0.625000000000000, 0.532762390000000 ] mass: 28.085500 reduced_to: 93 - symbol: Sc # 97 coordinates: [ 0.225976290000000, 0.125000000000000, 0.252376450000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 98 coordinates: [ 0.225976290000000, 0.625000000000000, 0.252376450000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 99 coordinates: [ 0.225976290000000, 0.125000000000000, 0.752376450000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 100 coordinates: [ 0.225976290000000, 0.625000000000000, 0.752376450000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 101 coordinates: [ 0.725976290000000, 0.125000000000000, 0.497623550000000 ] mass: 44.955912 reduced_to: 101 - symbol: Sc # 102 coordinates: [ 0.725976290000000, 0.625000000000000, 0.497623550000000 ] mass: 44.955912 reduced_to: 101 - symbol: Sc # 103 coordinates: [ 0.725976290000000, 0.125000000000000, 0.997623550000000 ] mass: 44.955912 reduced_to: 101 - symbol: Sc # 104 coordinates: [ 0.725976290000000, 0.625000000000000, 0.997623550000000 ] mass: 44.955912 reduced_to: 101 - symbol: Sc # 105 coordinates: [ 0.774023710000000, 0.375000000000000, 0.247623550000000 ] mass: 44.955912 reduced_to: 105 - symbol: Sc # 106 coordinates: [ 0.774023710000000, 0.875000000000000, 0.247623550000000 ] mass: 44.955912 reduced_to: 105 - symbol: Sc # 107 coordinates: [ 0.774023710000000, 0.375000000000000, 0.747623550000000 ] mass: 44.955912 reduced_to: 105 - symbol: Sc # 108 coordinates: [ 0.774023710000000, 0.875000000000000, 0.747623550000000 ] mass: 44.955912 reduced_to: 105 - symbol: Sc # 109 coordinates: [ 0.274023710000000, 0.375000000000000, 0.002376450000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 110 coordinates: [ 0.274023710000000, 0.875000000000000, 0.002376450000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 111 coordinates: [ 0.274023710000000, 0.375000000000000, 0.502376450000000 ] mass: 44.955912 reduced_to: 109 - symbol: Sc # 112 coordinates: [ 0.274023710000000, 0.875000000000000, 0.502376450000000 ] mass: 44.955912 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.109426770000000, -0.160698690000000, 0.055352500000000 ] - [ -0.109669900000000, 1.043520070000000, 0.072920870000000 ] - [ -0.004561490000000, 0.128136340000000, 1.245861950000000 ]- # 2 (Li) - [ 1.109426770000000, -0.160698690000000, -0.055352500000000 ] - [ -0.109669900000000, 1.043520070000000, -0.072920870000000 ] - [ 0.004561490000000, -0.128136340000000, 1.245861950000000 ]- # 3 (Li) - [ 1.109426770000000, 0.160698690000000, 0.055352500000000 ] - [ 0.109669900000000, 1.043520070000000, -0.072920870000000 ] - [ -0.004561490000000, -0.128136340000000, 1.245861950000000 ]- # 4 (Li) - [ 1.109426770000000, 0.160698690000000, -0.055352500000000 ] - [ 0.109669900000000, 1.043520070000000, 0.072920870000000 ] - [ 0.004561490000000, 0.128136340000000, 1.245861950000000 ]- # 5 (O) - [ -1.729822480000000, 0.270020290000000, 0.274928380000000 ] - [ 0.329410520000000, -2.644788400000000, 0.447941920000000 ] - [ 0.315836290000000, 0.403758250000000, -1.862228470000000 ]- # 6 (O) - [ -1.729822480000000, 0.270020290000000, 0.274928380000000 ] - [ 0.329410520000000, -2.644788400000000, 0.447941920000000 ] - [ 0.315836290000000, 0.403758250000000, -1.862228470000000 ]- # 7 (O) - [ -1.729822480000000, 0.270020290000000, -0.274928380000000 ] - [ 0.329410520000000, -2.644788400000000, -0.447941920000000 ] - [ -0.315836290000000, -0.403758250000000, -1.862228470000000 ]- # 8 (O) - [ -1.729822480000000, -0.270020290000000, 0.274928380000000 ] - [ -0.329410520000000, -2.644788400000000, -0.447941920000000 ] - [ 0.315836290000000, -0.403758250000000, -1.862228470000000 ]- # 9 (O) - [ -1.729822480000000, -0.270020290000000, -0.274928380000000 ] - [ -0.329410520000000, -2.644788400000000, 0.447941920000000 ] - [ -0.315836290000000, 0.403758250000000, -1.862228470000000 ]- # 10 (O) - [ -1.957667240000000, 0.000000000000000, 0.511298210000000 ] - [ 0.000000000000000, -1.380691590000000, 0.000000000000000 ] - [ 0.486081130000000, 0.000000000000000, -2.436493730000000 ]- # 11 (O) - [ -1.729822480000000, 0.270020290000000, -0.274928380000000 ] - [ 0.329410520000000, -2.644788400000000, -0.447941920000000 ] - [ -0.315836290000000, -0.403758250000000, -1.862228470000000 ]- # 12 (O) - [ -1.729822480000000, -0.270020290000000, 0.274928380000000 ] - [ -0.329410520000000, -2.644788400000000, -0.447941920000000 ] - [ 0.315836290000000, -0.403758250000000, -1.862228470000000 ]- # 13 (O) - [ -1.957667240000000, 0.000000000000000, 0.511298210000000 ] - [ 0.000000000000000, -1.380691590000000, 0.000000000000000 ] - [ 0.486081130000000, 0.000000000000000, -2.436493730000000 ]- # 14 (O) - [ -1.957667240000000, 0.000000000000000, -0.511298210000000 ] - [ 0.000000000000000, -1.380691590000000, 0.000000000000000 ] - [ -0.486081130000000, 0.000000000000000, -2.436493730000000 ]- # 15 (O) - [ -3.059934600000000, 0.000000000000000, 0.165912720000000 ] - [ 0.000000000000000, -1.453755940000000, 0.000000000000000 ] - [ 0.232266010000000, 0.000000000000000, -1.531973470000000 ]- # 16 (O) - [ -1.957667240000000, 0.000000000000000, -0.511298210000000 ] - [ 0.000000000000000, -1.380691590000000, 0.000000000000000 ] - [ -0.486081130000000, 0.000000000000000, -2.436493730000000 ]- # 17 (O) - [ -3.059934600000000, 0.000000000000000, -0.165912720000000 ] - [ 0.000000000000000, -1.453755940000000, 0.000000000000000 ] - [ -0.232266010000000, 0.000000000000000, -1.531973470000000 ]- # 18 (O) - [ -3.059934600000000, 0.000000000000000, -0.165912720000000 ] - [ 0.000000000000000, -1.453755940000000, 0.000000000000000 ] - [ -0.232266010000000, 0.000000000000000, -1.531973470000000 ]- # 19 (O) - [ -3.059934600000000, 0.000000000000000, 0.165912720000000 ] - [ 0.000000000000000, -1.453755940000000, 0.000000000000000 ] - [ 0.232266010000000, 0.000000000000000, -1.531973470000000 ]- # 20 (O) - [ -1.729822480000000, -0.270020290000000, -0.274928380000000 ] - [ -0.329410520000000, -2.644788400000000, 0.447941920000000 ] - [ -0.315836290000000, 0.403758250000000, -1.862228470000000 ]- # 21 (Si) - [ 3.399834360000000, 0.000000000000000, -0.277015080000000 ] - [ 0.000000000000000, 3.033715640000000, 0.000000000000000 ] - [ 0.189040820000000, 0.000000000000000, 3.009261360000000 ]- # 22 (Si) - [ 3.399834360000000, 0.000000000000000, -0.277015080000000 ] - [ 0.000000000000000, 3.033715640000000, 0.000000000000000 ] - [ 0.189040820000000, 0.000000000000000, 3.009261360000000 ]- # 23 (Si) - [ 3.399834360000000, 0.000000000000000, 0.277015080000000 ] - [ 0.000000000000000, 3.033715640000000, 0.000000000000000 ] - [ -0.189040820000000, 0.000000000000000, 3.009261360000000 ]- # 24 (Si) - [ 3.399834360000000, 0.000000000000000, 0.277015080000000 ] - [ 0.000000000000000, 3.033715640000000, 0.000000000000000 ] - [ -0.189040820000000, 0.000000000000000, 3.009261360000000 ]- # 25 (Sc) - [ 3.967985670000000, 0.000000000000000, 0.202090110000000 ] - [ 0.000000000000000, 4.046788630000000, 0.000000000000000 ] - [ -0.039840900000000, 0.000000000000000, 3.437800830000000 ]- # 26 (Sc) - [ 3.967985670000000, 0.000000000000000, -0.202090110000000 ] - [ 0.000000000000000, 4.046788630000000, 0.000000000000000 ] - [ 0.039840900000000, 0.000000000000000, 3.437800830000000 ]- # 27 (Sc) - [ 3.967985670000000, 0.000000000000000, 0.202090110000000 ] - [ 0.000000000000000, 4.046788630000000, 0.000000000000000 ] - [ -0.039840900000000, 0.000000000000000, 3.437800830000000 ]- # 28 (Sc) - [ 3.967985670000000, 0.000000000000000, -0.202090110000000 ] - [ 0.000000000000000, 4.046788630000000, 0.000000000000000 ] - [ 0.039840900000000, 0.000000000000000, 3.437800830000000 ]dielectric_constant: - [ 3.575070150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.518222930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.361204190000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0204649700000000, 0.0078759000000000, 0.0027472300000000 ] - [ -0.0003166500000000, -0.0000752200000000, -0.0001041000000000 ] - [ -0.0007368100000000, 0.0002146800000000, 0.0000260100000000 ] - [ -0.0002143700000000, -0.0000191600000000, 0.0000040500000000 ] - [ 0.0009762100000000, -0.0000682900000000, 0.0000597000000000 ] - [ 0.0002321700000000, -0.0000587300000000, -0.0000138800000000 ] - [ 0.0009741400000000, -0.0000681400000000, 0.0000560800000000 ] - [ 0.0002329100000000, -0.0000593800000000, -0.0000138800000000 ] - [ -0.0018711500000000, 0.0000762500000000, -0.0005490500000000 ] - [ -0.0018712200000000, 0.0000956700000000, -0.0005507500000000 ] - [ -0.0004719100000000, -0.0000984200000000, 0.0000411600000000 ] - [ -0.0004720100000000, -0.0000976500000000, 0.0000414800000000 ] - [ 0.0004444400000000, -0.0000069900000000, -0.0000572200000000 ] - [ 0.0005016200000000, 0.0001377900000000, 0.0000089600000000 ] - [ 0.0005024700000000, 0.0001379600000000, 0.0000085900000000 ] - [ 0.0004442900000000, -0.0000071500000000, -0.0000583000000000 ] - [ -0.0002257300000000, 0.0000436500000000, -0.0003565200000000 ] - [ -0.0003622800000000, -0.0008549100000000, 0.0001539200000000 ] - [ -0.0007960200000000, 0.0011514600000000, -0.0007560200000000 ] - [ -0.0005691700000000, -0.0010751000000000, -0.0004278900000000 ] - [ -0.0009629500000000, -0.0004799300000000, 0.0004057300000000 ] - [ -0.0011885400000000, 0.0017490800000000, 0.0000760600000000 ] - [ -0.0007609800000000, -0.0002579800000000, 0.0009886400000000 ] - [ -0.0006212200000000, 0.0006421200000000, 0.0004799800000000 ] - [ 0.0003758600000000, -0.0009722100000000, 0.0000292600000000 ] - [ -0.0000129600000000, 0.0004916900000000, -0.0009443300000000 ] - [ 0.0008951400000000, -0.0017183200000000, 0.0005530600000000 ] - [ 0.0014075600000000, 0.0022924200000000, 0.0014488000000000 ] - [ -0.0000460800000000, 0.0004177500000000, -0.0003102400000000 ] - [ -0.0007064300000000, 0.0000624000000000, 0.0004213300000000 ] - [ -0.0000580600000000, 0.0005617000000000, -0.0003729200000000 ] - [ -0.0024830300000000, -0.0008129900000000, -0.0011678000000000 ] - [ -0.0017191100000000, 0.0012555700000000, 0.0062081200000000 ] - [ 0.0001515500000000, -0.0003896700000000, -0.0003677100000000 ] - [ -0.0002094000000000, -0.0004256400000000, -0.0018440400000000 ] - [ 0.0000053600000000, -0.0002101200000000, -0.0004873200000000 ] - [ 0.0018357200000000, 0.0009741400000000, 0.0006033300000000 ] - [ 0.0004128200000000, -0.0000860200000000, -0.0002314700000000 ] - [ 0.0037411400000000, 0.0016939600000000, -0.0027671100000000 ] - [ 0.0003176600000000, -0.0002194000000000, -0.0002982500000000 ] - [ 0.0010022700000000, 0.0028847100000000, 0.0006150100000000 ] - [ 0.0004943000000000, -0.0011175000000000, -0.0002811700000000 ] - [ -0.0004108500000000, 0.0010970900000000, -0.0017868500000000 ] - [ -0.0000260000000000, -0.0003800500000000, -0.0008093800000000 ] - [ -0.0028988400000000, -0.0014133400000000, -0.0003442500000000 ] - [ -0.0004543000000000, -0.0000374200000000, 0.0004617300000000 ] - [ -0.0011015400000000, -0.0005356000000000, 0.0012583100000000 ] - [ -0.0004432200000000, -0.0001828900000000, 0.0005253400000000 ] - [ 0.0003775500000000, -0.0002156500000000, 0.0002655400000000 ] - [ 0.0039053100000000, 0.0016136900000000, -0.0021486100000000 ] - [ 0.0004692100000000, -0.0000823800000000, 0.0003281600000000 ] - [ 0.0019028800000000, 0.0009785000000000, 0.0011679900000000 ] - [ -0.0008055200000000, -0.0001606500000000, 0.0000797000000000 ] - [ -0.0004213500000000, 0.0000965200000000, 0.0001601200000000 ] - [ -0.0016139900000000, -0.0005816200000000, 0.0001931300000000 ] - [ -0.0004485400000000, 0.0001872700000000, 0.0003575500000000 ] - [ -0.0008402700000000, -0.0000344600000000, -0.0003576900000000 ] - [ -0.0014617200000000, 0.0000307100000000, -0.0003626000000000 ] - [ -0.0011272700000000, 0.0000125600000000, -0.0003316600000000 ] - [ -0.0034024700000000, -0.0000413600000000, -0.0001080800000000 ] - [ -0.0003916300000000, 0.0001854400000000, -0.0002051800000000 ] - [ -0.0015559700000000, -0.0005783500000000, -0.0003733500000000 ] - [ -0.0003661400000000, 0.0000956900000000, -0.0004003700000000 ] - [ -0.0007541100000000, -0.0001611900000000, -0.0004793600000000 ] - [ 0.0004751400000000, 0.0001039500000000, 0.0004437900000000 ] - [ 0.0025558500000000, -0.0005810900000000, 0.0002191100000000 ] - [ 0.0006730600000000, 0.0005296300000000, 0.0003144100000000 ] - [ 0.0068314400000000, -0.0005210900000000, -0.0012284000000000 ] - [ 0.0074162400000000, -0.0004926200000000, -0.0019632800000000 ] - [ 0.0012183800000000, 0.0005284600000000, -0.0004596800000000 ] - [ 0.0031091400000000, -0.0005795400000000, -0.0005561800000000 ] - [ 0.0010229400000000, 0.0000998200000000, -0.0003334400000000 ] - [ -0.0028621300000000, -0.0000448600000000, 0.0006679900000000 ] - [ -0.0005780100000000, 0.0000135000000000, 0.0004448200000000 ] - [ -0.0009162700000000, 0.0000301400000000, 0.0004158300000000 ] - [ -0.0002909400000000, -0.0000328600000000, 0.0004204700000000 ] - [ 0.0004028400000000, 0.0003893500000000, 0.0003485200000000 ] - [ 0.0001933900000000, 0.0001703000000000, -0.0010080000000000 ] - [ 0.0005493300000000, 0.0002086700000000, 0.0004677400000000 ] - [ -0.0011353300000000, 0.0018378400000000, 0.0069746200000000 ] - [ -0.0006838900000000, 0.0004170300000000, -0.0000438800000000 ] - [ -0.0024220900000000, -0.0005327100000000, 0.0058074000000000 ] - [ -0.0014986200000000, 0.0004398000000000, -0.0004147700000000 ] - [ -0.0085215500000000, -0.0082859800000000, -0.0068927600000000 ] - [ -0.0087450400000000, -0.0082843300000000, -0.0065046300000000 ] - [ -0.0017971700000000, 0.0004403700000000, -0.0000135200000000 ] - [ -0.0027212600000000, -0.0005412500000000, 0.0062340600000000 ] - [ -0.0009853000000000, 0.0004229400000000, 0.0003623600000000 ] - [ 0.0009149200000000, -0.0001909500000000, 0.0002282100000000 ] - [ 0.0015301500000000, 0.0003342000000000, 0.0001899400000000 ] - [ 0.0013173000000000, -0.0006782200000000, -0.0000281800000000 ] - [ 0.0037080500000000, 0.0016430100000000, 0.0005179900000000 ] - [ 0.0034176100000000, 0.0016605200000000, 0.0001133900000000 ] - [ 0.0010119000000000, -0.0006768600000000, -0.0004318400000000 ] - [ 0.0012273400000000, 0.0003327000000000, -0.0002123500000000 ] - [ 0.0006110500000000, -0.0001882400000000, -0.0001745400000000 ] - [ 0.0018758000000000, 0.0023118100000000, 0.0028708200000000 ] - [ 0.0002875600000000, -0.0011294200000000, 0.0002855400000000 ] - [ 0.0016887800000000, 0.0051306000000000, -0.0044674800000000 ] - [ 0.0002657000000000, -0.0009958400000000, -0.0005684200000000 ] - [ 0.0012073200000000, -0.0005238600000000, -0.0002372700000000 ] - [ 0.0002941200000000, 0.0003681700000000, -0.0000856200000000 ] - [ 0.0096629000000000, -0.0064901600000000, 0.0002625300000000 ] - [ 0.0005604900000000, 0.0006621400000000, -0.0000755300000000 ] - [ -0.0000777200000000, -0.0009923900000000, -0.0006035600000000 ] - [ 0.0013479800000000, 0.0051220700000000, -0.0044780000000000 ] - [ -0.0000442900000000, -0.0011328300000000, 0.0002539100000000 ] - [ 0.0015687900000000, 0.0022960800000000, 0.0028206000000000 ] - [ 0.0002124600000000, 0.0006641800000000, -0.0000388900000000 ] - [ 0.0093787500000000, -0.0065814800000000, 0.0003056900000000 ] - [ -0.0000524300000000, 0.0003677300000000, -0.0000526700000000 ] - [ 0.0008575200000000, -0.0005209000000000, -0.0002035900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0078756400000000, -0.0302143700000000, -0.0064196300000000 ] - [ -0.0000755200000000, 0.0007494000000000, 0.0000473800000000 ] - [ 0.0002146300000000, -0.0010295300000000, 0.0001126800000000 ] - [ -0.0000188300000000, 0.0005027100000000, 0.0000673100000000 ] - [ -0.0000676000000000, -0.0004441700000000, 0.0000479500000000 ] - [ -0.0000593800000000, 0.0003382300000000, -0.0000149800000000 ] - [ -0.0000684700000000, -0.0004444600000000, 0.0000489100000000 ] - [ -0.0000588900000000, 0.0003376700000000, -0.0000153700000000 ] - [ -0.0000883600000000, 0.0055180200000000, 0.0000754700000000 ] - [ -0.0000823500000000, 0.0054368000000000, 0.0000715400000000 ] - [ 0.0000980600000000, 0.0002697700000000, 0.0000969100000000 ] - [ 0.0000983400000000, 0.0002711700000000, 0.0000972000000000 ] - [ 0.0000071200000000, 0.0001054200000000, 0.0001122900000000 ] - [ -0.0001377500000000, -0.0000030600000000, -0.0000951600000000 ] - [ -0.0001373600000000, -0.0000047300000000, -0.0000947900000000 ] - [ 0.0000073100000000, 0.0001069200000000, 0.0001126600000000 ] - [ 0.0004907000000000, -0.0006470100000000, -0.0005189200000000 ] - [ 0.0001571600000000, -0.0000806100000000, -0.0005135300000000 ] - [ 0.0010652300000000, -0.0014857600000000, -0.0003084600000000 ] - [ -0.0004373900000000, -0.0003779300000000, -0.0001440800000000 ] - [ -0.0008146900000000, 0.0002019500000000, 0.0006884900000000 ] - [ 0.0006930300000000, -0.0009192200000000, 0.0005231900000000 ] - [ -0.0002188900000000, 0.0004973100000000, 0.0003141300000000 ] - [ 0.0001170400000000, -0.0000749800000000, 0.0003140500000000 ] - [ -0.0004034700000000, -0.0015845900000000, -0.0004720000000000 ] - [ 0.0008915400000000, -0.0011111600000000, 0.0022876900000000 ] - [ -0.0007693900000000, -0.0015393800000000, 0.0012944900000000 ] - [ 0.0023087500000000, -0.0014686200000000, -0.0007369200000000 ] - [ 0.0001673600000000, -0.0005594000000000, -0.0006565900000000 ] - [ 0.0004864000000000, 0.0012968000000000, -0.0004159600000000 ] - [ 0.0000534700000000, -0.0008756500000000, -0.0006125300000000 ] - [ 0.0003570100000000, 0.0026820600000000, 0.0001757600000000 ] - [ 0.0020853200000000, 0.0066328600000000, -0.0018605500000000 ] - [ -0.0004392300000000, -0.0017225900000000, -0.0002120100000000 ] - [ 0.0001893800000000, 0.0028095600000000, 0.0002798500000000 ] - [ -0.0004228400000000, -0.0015123200000000, -0.0003532700000000 ] - [ 0.0015828400000000, 0.0005547000000000, -0.0021172100000000 ] - [ -0.0001789800000000, -0.0005380000000000, -0.0000545900000000 ] - [ 0.0031494700000000, 0.0031168500000000, 0.0024107100000000 ] - [ -0.0003864400000000, -0.0012492300000000, -0.0004217000000000 ] - [ 0.0019412800000000, -0.0008870900000000, -0.0015752100000000 ] - [ -0.0011351500000000, -0.0009607200000000, 0.0004551000000000 ] - [ 0.0005161400000000, -0.0005334400000000, 0.0014525200000000 ] - [ -0.0007797200000000, -0.0010163100000000, -0.0013041400000000 ] - [ -0.0000146200000000, 0.0021117100000000, 0.0010095900000000 ] - [ -0.0003216000000000, -0.0014521200000000, 0.0002185700000000 ] - [ 0.0001147500000000, 0.0007235700000000, 0.0004115500000000 ] - [ -0.0002074600000000, -0.0011349100000000, 0.0001753700000000 ] - [ -0.0003456400000000, -0.0012504200000000, 0.0001432000000000 ] - [ 0.0033154900000000, 0.0028843000000000, 0.0031284800000000 ] - [ -0.0001395100000000, -0.0005347400000000, 0.0005110900000000 ] - [ 0.0016204400000000, 0.0005499000000000, -0.0015548600000000 ] - [ -0.0006797900000000, 0.0003305100000000, -0.0005395000000000 ] - [ 0.0001879300000000, -0.0003447200000000, 0.0004087900000000 ] - [ 0.0000058300000000, 0.0005499900000000, 0.0005156000000000 ] - [ 0.0001819400000000, -0.0005168300000000, 0.0002462400000000 ] - [ -0.0002604900000000, -0.0003138500000000, -0.0004231900000000 ] - [ 0.0001362000000000, 0.0003184000000000, -0.0005659300000000 ] - [ -0.0002277700000000, -0.0004524900000000, -0.0003063700000000 ] - [ 0.0009106200000000, 0.0004258300000000, -0.0006157900000000 ] - [ 0.0002243000000000, -0.0005162500000000, -0.0003205400000000 ] - [ 0.0000453900000000, 0.0005457000000000, -0.0000502700000000 ] - [ 0.0002282800000000, -0.0003440000000000, -0.0001549400000000 ] - [ -0.0006389900000000, 0.0003280100000000, -0.0011015000000000 ] - [ -0.0002050900000000, -0.0007375000000000, 0.0002140700000000 ] - [ -0.0016436900000000, 0.0006877300000000, 0.0018337200000000 ] - [ -0.0002692400000000, -0.0012910000000000, 0.0007711900000000 ] - [ -0.0027661600000000, 0.0019107000000000, -0.0053321000000000 ] - [ -0.0022036800000000, 0.0021263800000000, -0.0059692200000000 ] - [ 0.0002435900000000, -0.0012893800000000, -0.0000138500000000 ] - [ -0.0011308100000000, 0.0006927000000000, 0.0010532500000000 ] - [ 0.0003111500000000, -0.0007413500000000, -0.0005683700000000 ] - [ 0.0014246300000000, 0.0004300600000000, 0.0001679600000000 ] - [ 0.0002914000000000, -0.0004538300000000, 0.0004765100000000 ] - [ 0.0006533200000000, 0.0003196500000000, 0.0002176300000000 ] - [ 0.0002575900000000, -0.0003144600000000, 0.0003615800000000 ] - [ -0.0000497200000000, -0.0009379000000000, 0.0004768900000000 ] - [ 0.0005646400000000, 0.0033815500000000, 0.0011027100000000 ] - [ -0.0000658400000000, -0.0011510500000000, 0.0006190000000000 ] - [ 0.0024700100000000, 0.0071903200000000, -0.0010381700000000 ] - [ 0.0004175500000000, 0.0020576500000000, 0.0004628200000000 ] - [ 0.0000392200000000, -0.0016079800000000, -0.0087140000000000 ] - [ 0.0004620800000000, 0.0017597900000000, -0.0007047300000000 ] - [ -0.0087077700000000, 0.0011124000000000, 0.0094802100000000 ] - [ -0.0090491500000000, 0.0010724900000000, 0.0099315700000000 ] - [ 0.0001581100000000, 0.0017559500000000, -0.0003165600000000 ] - [ -0.0002707900000000, -0.0016127800000000, -0.0083270800000000 ] - [ 0.0001106700000000, 0.0020617700000000, 0.0008442600000000 ] - [ 0.0000322800000000, 0.0006827400000000, 0.0001414600000000 ] - [ -0.0002059200000000, -0.0007033400000000, 0.0007946800000000 ] - [ -0.0000944600000000, 0.0012597300000000, 0.0002456400000000 ] - [ 0.0000635000000000, -0.0011416400000000, -0.0002454800000000 ] - [ -0.0002412700000000, -0.0011501100000000, -0.0006307600000000 ] - [ -0.0004035200000000, 0.0012646200000000, -0.0001390600000000 ] - [ -0.0005150500000000, -0.0007057000000000, 0.0004131400000000 ] - [ -0.0002755600000000, 0.0006856800000000, -0.0002425000000000 ] - [ 0.0057894200000000, -0.0019203100000000, 0.0035321200000000 ] - [ -0.0004306100000000, 0.0021779400000000, -0.0004279900000000 ] - [ 0.0024950500000000, -0.0023427500000000, -0.0011262400000000 ] - [ -0.0003615300000000, 0.0021472200000000, 0.0004746600000000 ] - [ -0.0010575400000000, -0.0010664000000000, 0.0000501700000000 ] - [ 0.0006764400000000, 0.0010716900000000, 0.0002825400000000 ] - [ -0.0073275200000000, -0.0011357700000000, 0.0018580900000000 ] - [ 0.0009486400000000, 0.0016985300000000, 0.0000181900000000 ] - [ -0.0007111800000000, 0.0021469000000000, 0.0004309000000000 ] - [ 0.0021463200000000, -0.0023049700000000, -0.0011727800000000 ] - [ -0.0007787300000000, 0.0021713100000000, -0.0004734100000000 ] - [ 0.0054451200000000, -0.0019108200000000, 0.0034860500000000 ] - [ 0.0006073800000000, 0.0016974400000000, 0.0000708600000000 ] - [ -0.0076725400000000, -0.0011042200000000, 0.0018983800000000 ] - [ 0.0003287300000000, 0.0010661900000000, 0.0003293800000000 ] - [ -0.0014072700000000, -0.0010573500000000, 0.0000983900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0027446600000000, -0.0064198100000000, -0.0295214400000000 ] - [ -0.0001043200000000, 0.0000466100000000, -0.0004758400000000 ] - [ 0.0000256700000000, 0.0001125100000000, 0.0016767200000000 ] - [ 0.0000041100000000, 0.0000676600000000, 0.0003706300000000 ] - [ -0.0000579200000000, -0.0000482200000000, 0.0000868100000000 ] - [ 0.0000133600000000, 0.0000151900000000, 0.0000062300000000 ] - [ -0.0000572500000000, -0.0000485500000000, 0.0000876700000000 ] - [ 0.0000138000000000, 0.0000145300000000, 0.0000063500000000 ] - [ -0.0005490800000000, -0.0000820200000000, -0.0024941300000000 ] - [ -0.0005499000000000, -0.0000628200000000, -0.0024917200000000 ] - [ 0.0000407000000000, -0.0000959900000000, 0.0009852400000000 ] - [ 0.0000417800000000, -0.0000978000000000, 0.0009865600000000 ] - [ 0.0000578400000000, 0.0001117100000000, 0.0000289200000000 ] - [ -0.0000087400000000, -0.0000940000000000, 0.0000436400000000 ] - [ -0.0000081700000000, -0.0000950600000000, 0.0000445100000000 ] - [ 0.0000579900000000, 0.0001127700000000, 0.0000300500000000 ] - [ 0.0003443300000000, -0.0002709900000000, -0.0009069600000000 ] - [ 0.0006809100000000, 0.0002348100000000, -0.0013341300000000 ] - [ -0.0003837000000000, -0.0001461600000000, 0.0001827900000000 ] - [ -0.0005103500000000, -0.0008671300000000, 0.0004491400000000 ] - [ -0.0008932100000000, -0.0002848200000000, 0.0012873800000000 ] - [ -0.0007674300000000, 0.0004328100000000, 0.0010216800000000 ] - [ 0.0002898700000000, 0.0008229100000000, -0.0004941000000000 ] - [ -0.0000381200000000, 0.0003090700000000, -0.0000696100000000 ] - [ -0.0002834000000000, -0.0016744800000000, -0.0008700300000000 ] - [ -0.0006385600000000, 0.0007186200000000, -0.0012889800000000 ] - [ 0.0005061100000000, 0.0010133400000000, 0.0010825400000000 ] - [ 0.0020311200000000, -0.0027150700000000, 0.0015682800000000 ] - [ 0.0003149200000000, 0.0000517700000000, -0.0007544700000000 ] - [ 0.0007798800000000, 0.0002156700000000, -0.0017002000000000 ] - [ 0.0000230800000000, 0.0003949600000000, -0.0001445500000000 ] - [ -0.0009841400000000, 0.0004845100000000, 0.0009372100000000 ] - [ 0.0065660100000000, -0.0012896100000000, 0.0002303500000000 ] - [ -0.0000136200000000, -0.0002225100000000, -0.0000938100000000 ] - [ -0.0013333200000000, 0.0002978300000000, -0.0029274300000000 ] - [ -0.0003431800000000, -0.0004818000000000, -0.0007377400000000 ] - [ 0.0013183100000000, -0.0006418700000000, -0.0036001400000000 ] - [ 0.0002198600000000, 0.0002098300000000, -0.0008263500000000 ] - [ -0.0036574900000000, 0.0022848100000000, 0.0033397600000000 ] - [ -0.0003922100000000, -0.0007989300000000, 0.0003359800000000 ] - [ 0.0016457900000000, -0.0021296800000000, 0.0007315600000000 ] - [ 0.0001202100000000, 0.0015933000000000, 0.0002491500000000 ] - [ -0.0010224300000000, 0.0013043600000000, -0.0021388600000000 ] - [ -0.0006694900000000, -0.0010969600000000, -0.0017087900000000 ] - [ -0.0013678100000000, -0.0000962600000000, 0.0017791000000000 ] - [ -0.0003617500000000, -0.0001873500000000, 0.0006939700000000 ] - [ 0.0003960300000000, -0.0003668300000000, -0.0008642100000000 ] - [ -0.0000679200000000, -0.0005297200000000, 0.0000825300000000 ] - [ -0.0003416800000000, -0.0007994400000000, 0.0008776300000000 ] - [ -0.0035389000000000, 0.0021877100000000, 0.0040042300000000 ] - [ 0.0002686500000000, 0.0002114300000000, -0.0002887500000000 ] - [ 0.0013662800000000, -0.0006381300000000, -0.0030669500000000 ] - [ -0.0009944900000000, -0.0000602100000000, -0.0010288700000000 ] - [ -0.0002191900000000, 0.0000560800000000, -0.0000463500000000 ] - [ 0.0008471500000000, 0.0003830000000000, 0.0013439700000000 ] - [ 0.0001735200000000, -0.0001099100000000, 0.0006270800000000 ] - [ -0.0002803800000000, -0.0000541500000000, -0.0006292400000000 ] - [ -0.0001310500000000, 0.0000708700000000, -0.0009587000000000 ] - [ -0.0004578500000000, 0.0000647600000000, -0.0001166300000000 ] - [ -0.0006325700000000, -0.0001619400000000, 0.0004120000000000 ] - [ 0.0002238900000000, -0.0001102300000000, 0.0000902600000000 ] - [ 0.0008978000000000, 0.0003831400000000, 0.0008067000000000 ] - [ -0.0001710900000000, 0.0000556600000000, -0.0005888700000000 ] - [ -0.0009459600000000, -0.0000603600000000, -0.0015665300000000 ] - [ -0.0000902600000000, -0.0003814000000000, 0.0000802000000000 ] - [ 0.0002064000000000, 0.0009692300000000, -0.0018160700000000 ] - [ -0.0001740500000000, 0.0006167800000000, 0.0004883200000000 ] - [ -0.0030607300000000, -0.0039006700000000, 0.0000088200000000 ] - [ -0.0024933600000000, -0.0037783900000000, -0.0005863100000000 ] - [ 0.0003605200000000, 0.0006145100000000, -0.0002969400000000 ] - [ 0.0007391100000000, 0.0009604400000000, -0.0025968600000000 ] - [ 0.0004392200000000, -0.0003832400000000, -0.0007044200000000 ] - [ -0.0001023700000000, -0.0001605700000000, 0.0011989300000000 ] - [ 0.0000785400000000, 0.0000643300000000, 0.0006705600000000 ] - [ 0.0004021600000000, 0.0000700400000000, -0.0001727600000000 ] - [ 0.0002516400000000, -0.0000533200000000, 0.0001560900000000 ] - [ 0.0000404600000000, 0.0000981500000000, 0.0000990900000000 ] - [ -0.0009488800000000, 0.0008895400000000, -0.0020872500000000 ] - [ 0.0003701000000000, 0.0003594600000000, 0.0007432000000000 ] - [ 0.0069839400000000, -0.0007198400000000, 0.0009578000000000 ] - [ 0.0002249200000000, 0.0014941400000000, 0.0001627300000000 ] - [ 0.0025913800000000, -0.0038968600000000, 0.0080310500000000 ] - [ -0.0000391300000000, -0.0008223000000000, 0.0001237300000000 ] - [ -0.0079379500000000, 0.0108422900000000, 0.0104504000000000 ] - [ -0.0083248600000000, 0.0109803500000000, 0.0109180200000000 ] - [ -0.0003430000000000, -0.0008215000000000, 0.0005045800000000 ] - [ 0.0022415000000000, -0.0038384100000000, 0.0083912500000000 ] - [ -0.0000770100000000, 0.0014944900000000, 0.0005477400000000 ] - [ 0.0001343700000000, 0.0000690000000000, 0.0007154100000000 ] - [ -0.0001955300000000, -0.0001655800000000, 0.0017193900000000 ] - [ 0.0003149000000000, -0.0001462000000000, -0.0004755000000000 ] - [ 0.0005915800000000, 0.0001296800000000, -0.0017611900000000 ] - [ 0.0002869400000000, 0.0001265800000000, -0.0021433800000000 ] - [ 0.0000090200000000, -0.0001433100000000, -0.0008604800000000 ] - [ -0.0004980500000000, -0.0001676700000000, 0.0013353000000000 ] - [ -0.0001696600000000, 0.0000709000000000, 0.0003300500000000 ] - [ 0.0066920200000000, 0.0015112800000000, 0.0033537300000000 ] - [ 0.0009171500000000, -0.0008667400000000, 0.0000711800000000 ] - [ -0.0038736300000000, -0.0040422500000000, 0.0025132700000000 ] - [ -0.0006020000000000, 0.0009443200000000, 0.0004722700000000 ] - [ -0.0000274200000000, -0.0001062700000000, 0.0027239900000000 ] - [ 0.0004209500000000, 0.0001429300000000, 0.0011261400000000 ] - [ 0.0021006100000000, 0.0013155500000000, -0.0073055300000000 ] - [ 0.0002075200000000, 0.0001567600000000, -0.0014022700000000 ] - [ -0.0009356200000000, 0.0009411500000000, 0.0004214200000000 ] - [ -0.0042263500000000, -0.0040509000000000, 0.0024660100000000 ] - [ 0.0005919000000000, -0.0008697600000000, 0.0000313000000000 ] - [ 0.0063556400000000, 0.0015116500000000, 0.0033094100000000 ] - [ -0.0001256100000000, 0.0001541200000000, -0.0013580300000000 ] - [ 0.0017280700000000, 0.0013305000000000, -0.0072493200000000 ] - [ 0.0000903000000000, 0.0001359700000000, 0.0011744000000000 ] - [ -0.0003623600000000, -0.0001024000000000, 0.0027682700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004225700000000, 0.0003055600000000, 0.0001548700000000 ] - [ -0.0005618100000000, -0.0000320700000000, 0.0004878800000000 ] - [ -0.0009910400000000, 0.0008812300000000, -0.0005770700000000 ] - [ -0.0007647200000000, -0.0006303400000000, -0.0007066400000000 ] - [ 0.0006925500000000, -0.0009509900000000, -0.0003164300000000 ] - [ 0.0011951200000000, 0.0021214400000000, -0.0018381200000000 ] - [ 0.0001736300000000, -0.0005931000000000, 0.0004786300000000 ] - [ -0.0002175100000000, 0.0007086600000000, 0.0008339800000000 ] - [ -0.0009039500000000, -0.0002991900000000, 0.0005896600000000 ] - [ -0.0002437400000000, 0.0000185000000000, 0.0001252900000000 ] - [ -0.0026946800000000, -0.0001677000000000, -0.0011817100000000 ] - [ -0.0002551000000000, 0.0001339800000000, -0.0001692500000000 ] - [ -0.0015151100000000, -0.0022774000000000, -0.0068217100000000 ] - [ 0.0003482300000000, 0.0002531000000000, -0.0001776400000000 ] - [ -0.0000128300000000, -0.0003808600000000, 0.0011436200000000 ] - [ 0.0002030600000000, 0.0002377300000000, 0.0001522300000000 ] - [ -0.1236014700000000, 0.0862421500000000, 0.0455144900000000 ] - [ -0.0003120300000000, -0.0010875700000000, 0.0000244600000000 ] - [ -0.0009868400000000, 0.0006816600000000, -0.0008546600000000 ] - [ -0.0002107700000000, -0.0003382900000000, -0.0004310100000000 ] - [ 0.0006844600000000, 0.0006570800000000, 0.0014459700000000 ] - [ -0.0001213500000000, -0.0000951900000000, 0.0004962100000000 ] - [ 0.0009968100000000, 0.0022474700000000, -0.0015338500000000 ] - [ 0.0000386200000000, -0.0005908300000000, 0.0002316000000000 ] - [ 0.0036102600000000, -0.0000177500000000, 0.0014781000000000 ] - [ 0.0008512100000000, -0.0006145100000000, 0.0006133900000000 ] - [ 0.0008287400000000, -0.0001802900000000, 0.0001931200000000 ] - [ 0.0006083300000000, -0.0007160100000000, 0.0003037100000000 ] - [ -0.0105312200000000, 0.0007884300000000, -0.0000897800000000 ] - [ -0.0022889000000000, -0.0022216000000000, -0.0015837400000000 ] - [ -0.0008152000000000, -0.0003531500000000, -0.0009195800000000 ] - [ -0.0005361900000000, -0.0000037500000000, -0.0005078400000000 ] - [ -0.0006570200000000, -0.0018446400000000, -0.0015058300000000 ] - [ 0.0014886500000000, 0.0068063200000000, -0.0027399000000000 ] - [ 0.0014710900000000, -0.0023236000000000, 0.0018698400000000 ] - [ -0.0006591900000000, -0.0002370900000000, -0.0002419800000000 ] - [ 0.0064668500000000, -0.0061876400000000, -0.0019697700000000 ] - [ -0.0002033300000000, 0.0004014600000000, 0.0005353300000000 ] - [ 0.0003265400000000, -0.0004455000000000, 0.0002928000000000 ] - [ 0.0001673300000000, 0.0000094200000000, -0.0008104700000000 ] - [ 0.0020823900000000, -0.0022310900000000, -0.0060949100000000 ] - [ -0.0002504300000000, 0.0011681200000000, -0.0005135300000000 ] - [ 0.0020732400000000, 0.0001417600000000, 0.0060893100000000 ] - [ -0.0002530500000000, -0.0000965800000000, -0.0006019200000000 ] - [ 0.0000977700000000, 0.0003564600000000, 0.0006988900000000 ] - [ 0.0000984200000000, -0.0007991700000000, 0.0009038600000000 ] - [ 0.0006838100000000, 0.0009587700000000, -0.0002532300000000 ] - [ 0.0006831400000000, -0.0027045400000000, -0.0013643500000000 ] - [ 0.0020665300000000, 0.0000652500000000, -0.0005411700000000 ] - [ 0.0006317900000000, -0.0001056400000000, 0.0001628400000000 ] - [ 0.0029348900000000, 0.0001399800000000, -0.0009374000000000 ] - [ 0.0006756700000000, -0.0001980700000000, 0.0002735600000000 ] - [ 0.0045107800000000, 0.0032971900000000, 0.0005813900000000 ] - [ 0.0003264100000000, -0.0017700100000000, 0.0008216100000000 ] - [ 0.0001896400000000, 0.0002643000000000, 0.0001135400000000 ] - [ -0.0001379500000000, -0.0002950600000000, -0.0000038600000000 ] - [ 0.0303853800000000, -0.0215198000000000, -0.0059807000000000 ] - [ -0.0011681600000000, 0.0000176800000000, -0.0003464900000000 ] - [ -0.0002423300000000, 0.0000356700000000, -0.0009030700000000 ] - [ -0.0006733300000000, 0.0000443600000000, -0.0005275800000000 ] - [ -0.0042026900000000, -0.0016933300000000, 0.0026451100000000 ] - [ -0.0006520500000000, -0.0000770700000000, -0.0005798600000000 ] - [ -0.0055525300000000, -0.0046630700000000, -0.0081005200000000 ] - [ -0.0007891200000000, -0.0000305200000000, -0.0001650000000000 ] - [ 0.0084423700000000, 0.0022473600000000, -0.0005333800000000 ] - [ 0.0005480000000000, -0.0007258000000000, 0.0002800600000000 ] - [ -0.0000454500000000, 0.0004431700000000, -0.0001574900000000 ] - [ 0.0003009600000000, -0.0003519500000000, 0.0004313400000000 ] - [ 0.0033254100000000, -0.0002851900000000, -0.0008759800000000 ] - [ 0.0018057700000000, 0.0003028200000000, -0.0001141800000000 ] - [ 0.0026047000000000, -0.0000142700000000, 0.0001944100000000 ] - [ 0.0009026000000000, -0.0001746200000000, -0.0003494500000000 ] - [ -0.0011688000000000, 0.0008015600000000, 0.0018093200000000 ] - [ -0.0006095100000000, -0.0003227900000000, 0.0005815900000000 ] - [ -0.0025673100000000, 0.0057702600000000, -0.0035549600000000 ] - [ -0.0006870600000000, -0.0008350700000000, 0.0005856200000000 ] - [ 0.0036023700000000, 0.0002202400000000, 0.0016910000000000 ] - [ 0.0015088800000000, 0.0005060900000000, 0.0005461300000000 ] - [ 0.0006551900000000, 0.0003896100000000, 0.0001624100000000 ] - [ 0.0007701800000000, 0.0004860600000000, 0.0003307700000000 ] - [ -0.0070186900000000, -0.0000121100000000, 0.0001177900000000 ] - [ -0.0013099600000000, 0.0003167800000000, -0.0002647100000000 ] - [ -0.0008798000000000, -0.0003382900000000, 0.0007142100000000 ] - [ -0.0008455400000000, 0.0002850300000000, -0.0002657700000000 ] - [ -0.0035156500000000, 0.0033096800000000, 0.0056162500000000 ] - [ -0.0020558300000000, -0.0021476200000000, -0.0012697300000000 ] - [ -0.0027249600000000, 0.0010897600000000, -0.0010193900000000 ] - [ -0.0006720800000000, 0.0002362800000000, 0.0005519300000000 ] - [ 0.0710666600000000, -0.0512546600000000, -0.0286090000000000 ] - [ 0.0020625200000000, 0.0010774400000000, -0.0006455800000000 ] - [ 0.0011186400000000, -0.0005420500000000, 0.0002505200000000 ] - [ 0.0009790200000000, 0.0000445300000000, 0.0003274600000000 ] - [ 0.0000580400000000, -0.0008254100000000, -0.0006119900000000 ] - [ 0.0004043600000000, 0.0006125700000000, -0.0000984600000000 ] - [ -0.0025432500000000, -0.0037724700000000, 0.0032345500000000 ] - [ 0.0003562600000000, 0.0029596800000000, 0.0004534800000000 ] - [ -0.0045669200000000, -0.0009139700000000, -0.0017503300000000 ] - [ -0.0017077600000000, 0.0009161900000000, -0.0008858900000000 ] - [ -0.0023522600000000, -0.0008952100000000, 0.0006466400000000 ] - [ -0.0009763500000000, 0.0009718400000000, 0.0008602200000000 ] - [ 0.0168740500000000, -0.0102720200000000, 0.0044911700000000 ] - [ 0.0017174400000000, 0.0005800300000000, -0.0008030000000000 ] - [ 0.0039294200000000, 0.0007402900000000, 0.0013667900000000 ] - [ 0.0020450000000000, -0.0002499900000000, 0.0014484400000000 ] - [ 0.0169563500000000, -0.0004645800000000, -0.0060768000000000 ] - [ 0.0005089500000000, 0.0014265600000000, 0.0000783900000000 ] - [ 0.0047962100000000, -0.0027523600000000, -0.0003888800000000 ] - [ 0.0006513400000000, 0.0014832300000000, -0.0005342000000000 ] - [ -0.0017782500000000, 0.0002289500000000, -0.0001843300000000 ] - [ -0.0006424900000000, -0.0000989100000000, -0.0000101400000000 ] - [ -0.0124505500000000, -0.0000879700000000, 0.0052267800000000 ] - [ -0.0010353200000000, -0.0003193900000000, -0.0003583500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004237200000000, -0.0003031200000000, -0.0001523500000000 ] - [ 0.0005624300000000, 0.0000291800000000, -0.0004841200000000 ] - [ 0.0009933600000000, -0.0008786600000000, 0.0005719300000000 ] - [ 0.0007690600000000, 0.0006227300000000, 0.0007008900000000 ] - [ -0.0006986000000000, 0.0009511800000000, 0.0003154700000000 ] - [ -0.0012141300000000, -0.0021285500000000, 0.0018392000000000 ] - [ -0.0001758500000000, 0.0005914300000000, -0.0004755100000000 ] - [ 0.0002070200000000, -0.0006991200000000, -0.0008274200000000 ] - [ 0.0009049900000000, 0.0003021400000000, -0.0005858200000000 ] - [ 0.0002454000000000, -0.0000209800000000, -0.0001237300000000 ] - [ 0.0026887500000000, 0.0001749400000000, 0.0011711900000000 ] - [ 0.0002578700000000, -0.0001346000000000, 0.0001681600000000 ] - [ 0.0013403400000000, 0.0022759800000000, 0.0067260500000000 ] - [ -0.0003515300000000, -0.0002529800000000, 0.0001766400000000 ] - [ 0.0000044700000000, 0.0003728800000000, -0.0011387800000000 ] - [ -0.0002051400000000, -0.0002359600000000, -0.0001503000000000 ] - [ 0.1249192600000000, -0.0894870900000000, -0.0471879000000000 ] - [ 0.0006901100000000, 0.0005058500000000, -0.0008540800000000 ] - [ 0.0013544500000000, -0.0012425200000000, 0.0000138400000000 ] - [ 0.0005863800000000, -0.0002352200000000, -0.0004057300000000 ] - [ -0.0010518900000000, -0.0000904500000000, -0.0006218100000000 ] - [ -0.0002496200000000, 0.0006652900000000, 0.0003363300000000 ] - [ -0.0013639600000000, -0.0016890200000000, 0.0023784000000000 ] - [ -0.0004068800000000, 0.0011619800000000, 0.0006028100000000 ] - [ -0.0032359500000000, -0.0005586700000000, -0.0006509600000000 ] - [ -0.0004783600000000, 0.0000420800000000, 0.0002228000000000 ] - [ -0.0004599800000000, -0.0003871700000000, 0.0006397600000000 ] - [ -0.0002337700000000, 0.0001420700000000, 0.0005298300000000 ] - [ 0.0109064200000000, -0.0004355600000000, -0.0007313000000000 ] - [ 0.0026632800000000, 0.0028114800000000, 0.0007521300000000 ] - [ 0.0011836800000000, 0.0009168000000000, 0.0000789400000000 ] - [ 0.0009117200000000, 0.0005734600000000, -0.0003300700000000 ] - [ 0.0002786500000000, 0.0012644600000000, 0.0006681400000000 ] - [ -0.0018438900000000, -0.0073393600000000, 0.0018975600000000 ] - [ -0.0018666700000000, 0.0017666100000000, -0.0027392000000000 ] - [ 0.0002742700000000, -0.0003335600000000, -0.0005963200000000 ] - [ -0.0064484300000000, 0.0061052700000000, 0.0014196400000000 ] - [ 0.0001490900000000, -0.0004037100000000, -0.0010803900000000 ] - [ -0.0003695700000000, 0.0004447200000000, -0.0008507600000000 ] - [ -0.0002127500000000, -0.0000112400000000, 0.0002499700000000 ] - [ -0.0024445200000000, 0.0027894100000000, 0.0052103400000000 ] - [ -0.0001312100000000, -0.0005934200000000, -0.0003183100000000 ] - [ -0.0024497000000000, 0.0004162300000000, -0.0068882500000000 ] - [ -0.0001282300000000, 0.0006602800000000, -0.0002389200000000 ] - [ -0.0004680500000000, -0.0009283200000000, 0.0001310100000000 ] - [ -0.0004675100000000, 0.0002310700000000, -0.0000747900000000 ] - [ -0.0010488200000000, -0.0015311700000000, 0.0010884000000000 ] - [ -0.0010493400000000, 0.0021501500000000, 0.0022126400000000 ] - [ -0.0020169100000000, -0.0000657500000000, 0.0010846900000000 ] - [ -0.0005891400000000, 0.0001030900000000, 0.0003882100000000 ] - [ -0.0029074900000000, -0.0001352800000000, 0.0015065300000000 ] - [ -0.0006345700000000, 0.0001974700000000, 0.0002803000000000 ] - [ -0.0045791900000000, -0.0033296200000000, -0.0000262400000000 ] - [ -0.0003566000000000, 0.0017796400000000, -0.0002657300000000 ] - [ -0.0002260700000000, -0.0002622900000000, 0.0004398800000000 ] - [ 0.0000992300000000, 0.0002957000000000, 0.0005582800000000 ] - [ -0.0313978300000000, 0.0219325500000000, 0.0052318000000000 ] - [ 0.0006622900000000, -0.0000176500000000, -0.0004392600000000 ] - [ -0.0002644400000000, -0.0000355000000000, 0.0001091500000000 ] - [ 0.0001647800000000, -0.0000461100000000, -0.0002591500000000 ] - [ 0.0042514000000000, 0.0016831900000000, -0.0031780100000000 ] - [ 0.0006928600000000, 0.0000770900000000, 0.0000273100000000 ] - [ 0.0056761700000000, 0.0046313500000000, 0.0075014000000000 ] - [ 0.0008321600000000, 0.0000304100000000, -0.0003888800000000 ] - [ -0.0088769000000000, -0.0022125800000000, 0.0012990700000000 ] - [ -0.0010671700000000, 0.0007216800000000, 0.0005074400000000 ] - [ -0.0004800600000000, -0.0004422500000000, 0.0009402700000000 ] - [ -0.0008270000000000, 0.0003499700000000, 0.0003508000000000 ] - [ -0.0028042000000000, 0.0002862600000000, 0.0000865400000000 ] - [ -0.0012907700000000, -0.0003006800000000, -0.0006702400000000 ] - [ -0.0020979000000000, 0.0000124900000000, -0.0009767400000000 ] - [ -0.0003953500000000, 0.0001729800000000, -0.0004361500000000 ] - [ 0.0016896300000000, -0.0007996700000000, -0.0010184700000000 ] - [ 0.0011250200000000, 0.0003201300000000, 0.0002076500000000 ] - [ 0.0031132200000000, -0.0057864900000000, 0.0043636900000000 ] - [ 0.0012204800000000, 0.0008295200000000, 0.0001967500000000 ] - [ -0.0032283000000000, 0.0003637500000000, -0.0008616100000000 ] - [ -0.0011318100000000, 0.0000612900000000, 0.0002902200000000 ] - [ -0.0002819800000000, 0.0001830100000000, 0.0006723400000000 ] - [ -0.0003966800000000, 0.0000856000000000, 0.0005031900000000 ] - [ 0.0073042500000000, 0.0000155000000000, -0.0004860900000000 ] - [ 0.0016211700000000, -0.0003097600000000, -0.0001171900000000 ] - [ 0.0011933200000000, 0.0003369200000000, -0.0011063900000000 ] - [ 0.0011604100000000, -0.0002862100000000, -0.0001168300000000 ] - [ 0.0032109600000000, -0.0032950900000000, -0.0052173100000000 ] - [ 0.0017563900000000, 0.0021391900000000, 0.0016379500000000 ] - [ 0.0024329000000000, -0.0010826200000000, 0.0014104700000000 ] - [ 0.0003748400000000, -0.0002369900000000, -0.0001631000000000 ] - [ -0.0714277100000000, 0.0535973400000000, 0.0302939500000000 ] - [ -0.0017668100000000, -0.0010799000000000, 0.0010286200000000 ] - [ -0.0008115500000000, 0.0005328300000000, 0.0001325000000000 ] - [ -0.0006748300000000, -0.0000431900000000, 0.0000534000000000 ] - [ -0.0003740400000000, 0.0008260900000000, 0.0002362700000000 ] - [ -0.0007217600000000, -0.0006126100000000, -0.0002800200000000 ] - [ 0.0022141000000000, 0.0038002200000000, -0.0036442100000000 ] - [ -0.0006864700000000, -0.0029730100000000, -0.0008423100000000 ] - [ 0.0048913500000000, 0.0009152200000000, 0.0018031100000000 ] - [ 0.0020373800000000, -0.0009257700000000, 0.0009309200000000 ] - [ 0.0026884100000000, 0.0008978500000000, -0.0006058300000000 ] - [ 0.0013146000000000, -0.0009769500000000, -0.0008136200000000 ] - [ -0.0166257500000000, 0.0101446700000000, -0.0044500400000000 ] - [ -0.0013600100000000, -0.0005328900000000, 0.0007806500000000 ] - [ -0.0035749100000000, -0.0007402300000000, -0.0014052500000000 ] - [ -0.0017027800000000, 0.0002613400000000, -0.0014891800000000 ] - [ -0.0170963800000000, 0.0007763800000000, 0.0055955800000000 ] - [ -0.0008314100000000, -0.0014265500000000, -0.0001344400000000 ] - [ -0.0050824500000000, 0.0027506100000000, 0.0003698600000000 ] - [ -0.0009819700000000, -0.0014816400000000, 0.0004986100000000 ] - [ 0.0014318500000000, -0.0002245500000000, 0.0002393300000000 ] - [ 0.0002964100000000, 0.0000953400000000, 0.0000627800000000 ] - [ 0.0121592800000000, 0.0000805100000000, -0.0052215800000000 ] - [ 0.0006939700000000, 0.0003274400000000, 0.0003991400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003410600000000, -0.0003616000000000, 0.0000176900000000 ] - [ -0.0005554800000000, 0.0002104700000000, 0.0005278800000000 ] - [ 0.0014423700000000, -0.0011999100000000, 0.0001424300000000 ] - [ -0.0007788000000000, -0.0000833000000000, -0.0005723400000000 ] - [ -0.0014080400000000, -0.0012507400000000, -0.0012941000000000 ] - [ 0.0025946000000000, -0.0011643100000000, 0.0024231300000000 ] - [ -0.0006726400000000, -0.0012986300000000, 0.0013801200000000 ] - [ 0.0007896900000000, -0.0008110000000000, -0.0010070000000000 ] - [ 0.0002382800000000, 0.0010088000000000, 0.0000742100000000 ] - [ -0.0001176900000000, -0.0008447800000000, 0.0002367300000000 ] - [ 0.0011177700000000, 0.0023869100000000, -0.0001903300000000 ] - [ -0.0002645900000000, -0.0011607700000000, -0.0001054100000000 ] - [ -0.0015897500000000, 0.0068930900000000, -0.0010384600000000 ] - [ 0.0000928200000000, -0.0014331000000000, 0.0000712700000000 ] - [ 0.0001259900000000, 0.0030821900000000, 0.0005951700000000 ] - [ -0.0000878100000000, -0.0012220600000000, -0.0001933200000000 ] - [ 0.0897147900000000, -0.2538950300000000, -0.0271417600000000 ] - [ -0.0006066300000000, 0.0064777700000000, -0.0011277600000000 ] - [ 0.0011500300000000, -0.0035194600000000, -0.0006440600000000 ] - [ 0.0001388700000000, 0.0022429200000000, -0.0012040800000000 ] - [ 0.0001853200000000, -0.0018320200000000, 0.0007357600000000 ] - [ -0.0005708500000000, 0.0018835100000000, 0.0000790500000000 ] - [ 0.0017721200000000, -0.0039565000000000, 0.0008729400000000 ] - [ -0.0010693400000000, 0.0025744500000000, 0.0003987100000000 ] - [ 0.0004650000000000, -0.0033204800000000, -0.0000119500000000 ] - [ -0.0001335200000000, 0.0017264500000000, 0.0007752000000000 ] - [ 0.0002959700000000, -0.0020549100000000, 0.0000490300000000 ] - [ -0.0002343700000000, 0.0012264400000000, 0.0005323900000000 ] - [ -0.0004305700000000, 0.0533354000000000, 0.0026785000000000 ] - [ 0.0026931900000000, 0.0122160400000000, 0.0028146600000000 ] - [ 0.0008214500000000, 0.0002114600000000, -0.0008982000000000 ] - [ 0.0004776400000000, 0.0013329800000000, -0.0010517300000000 ] - [ -0.0002388800000000, -0.0000019600000000, 0.0012540200000000 ] - [ 0.0018497100000000, 0.0059679700000000, -0.0030755400000000 ] - [ -0.0072152200000000, 0.0059522400000000, -0.0103968500000000 ] - [ 0.0013611800000000, -0.0000218700000000, 0.0017154600000000 ] - [ -0.0105491700000000, 0.0026262900000000, 0.0049065700000000 ] - [ 0.0021511600000000, 0.0020025400000000, -0.0007405900000000 ] - [ -0.0003102500000000, -0.0008818400000000, -0.0021394400000000 ] - [ 0.0004112300000000, 0.0007600600000000, -0.0003350200000000 ] - [ -0.0003430300000000, -0.0069752500000000, 0.0012004100000000 ] - [ -0.0005720500000000, 0.0040890700000000, -0.0002259500000000 ] - [ -0.0027045400000000, -0.0069397100000000, -0.0058772900000000 ] - [ 0.0007007200000000, 0.0040953200000000, 0.0018492700000000 ] - [ 0.0003252900000000, 0.0000037500000000, 0.0007714300000000 ] - [ -0.0008322700000000, -0.0000107200000000, -0.0001667100000000 ] - [ 0.0022294600000000, 0.0007830200000000, 0.0000498800000000 ] - [ -0.0014342000000000, 0.0007670300000000, 0.0013347100000000 ] - [ 0.0006109600000000, -0.0008764400000000, -0.0005012200000000 ] - [ -0.0002076600000000, 0.0008051500000000, 0.0004429200000000 ] - [ -0.0009891300000000, -0.0010121500000000, 0.0015242200000000 ] - [ -0.0003343700000000, 0.0010960500000000, 0.0000967800000000 ] - [ 0.0054885000000000, -0.0002176300000000, 0.0012553100000000 ] - [ -0.0017468600000000, 0.0017872100000000, 0.0000975400000000 ] - [ 0.0007144800000000, -0.0006363000000000, -0.0003486500000000 ] - [ -0.0004665600000000, 0.0006145300000000, 0.0003137800000000 ] - [ -0.0191645600000000, 0.0015902800000000, 0.0036797400000000 ] - [ 0.0012210700000000, 0.0021981900000000, -0.0004025700000000 ] - [ -0.0014996100000000, -0.0008890900000000, -0.0005054100000000 ] - [ 0.0000979800000000, 0.0008522700000000, -0.0005414200000000 ] - [ -0.0029345700000000, -0.0012210500000000, -0.0081215200000000 ] - [ 0.0003498500000000, 0.0013575200000000, 0.0004889700000000 ] - [ -0.0028608000000000, -0.0007012000000000, 0.0111933500000000 ] - [ 0.0005064800000000, 0.0027206700000000, -0.0010959300000000 ] - [ 0.0055248700000000, -0.0020320400000000, 0.0011364800000000 ] - [ -0.0010208300000000, 0.0018682200000000, 0.0008009000000000 ] - [ 0.0003724400000000, -0.0013071500000000, 0.0004304500000000 ] - [ -0.0011232500000000, 0.0015521500000000, -0.0002832800000000 ] - [ -0.0006507400000000, -0.0007036300000000, 0.0010291500000000 ] - [ 0.0012614700000000, 0.0009674400000000, -0.0007743800000000 ] - [ -0.0021687100000000, -0.0009185900000000, -0.0011305200000000 ] - [ 0.0008964000000000, 0.0006446400000000, -0.0001641100000000 ] - [ 0.0014381300000000, -0.0004987200000000, 0.0027021800000000 ] - [ -0.0004203900000000, 0.0012847300000000, -0.0006320900000000 ] - [ 0.0121340700000000, 0.0036051600000000, -0.0085082700000000 ] - [ -0.0018347000000000, 0.0023772700000000, 0.0020061700000000 ] - [ 0.0002651400000000, 0.0002530900000000, 0.0000959700000000 ] - [ -0.0000263100000000, 0.0014593000000000, 0.0007095300000000 ] - [ 0.0000891400000000, -0.0002087400000000, 0.0004629300000000 ] - [ -0.0000047400000000, 0.0010316500000000, 0.0001010800000000 ] - [ -0.0024988700000000, 0.0022014000000000, 0.0009036400000000 ] - [ 0.0009854600000000, -0.0021335700000000, -0.0006345800000000 ] - [ 0.0000201600000000, 0.0016954800000000, -0.0007830900000000 ] - [ 0.0012113500000000, -0.0017465700000000, 0.0002568000000000 ] - [ 0.0016588500000000, 0.0016448400000000, -0.0088922100000000 ] - [ -0.0025068100000000, -0.0041809900000000, 0.0011941200000000 ] - [ 0.0038492300000000, 0.0036225200000000, 0.0038835200000000 ] - [ -0.0011669000000000, -0.0017140400000000, -0.0003977400000000 ] - [ -0.0560297800000000, 0.1318464900000000, 0.0483677100000000 ] - [ -0.0024834200000000, -0.0086704900000000, 0.0012716500000000 ] - [ 0.0001378800000000, 0.0024923600000000, 0.0039016200000000 ] - [ -0.0001145600000000, -0.0020651300000000, -0.0001225500000000 ] - [ -0.0018766900000000, 0.0012849300000000, -0.0001206100000000 ] - [ 0.0009262400000000, -0.0013360100000000, 0.0001452900000000 ] - [ -0.0105800100000000, 0.0018844000000000, -0.0001532300000000 ] - [ 0.0027941800000000, -0.0030878200000000, -0.0011702800000000 ] - [ -0.0008342800000000, 0.0019785300000000, -0.0009228500000000 ] - [ 0.0007385000000000, -0.0019892300000000, 0.0004305000000000 ] - [ 0.0004463000000000, 0.0015128300000000, 0.0011920900000000 ] - [ 0.0007361400000000, -0.0015477700000000, -0.0007232900000000 ] - [ -0.0036637300000000, 0.0317669400000000, -0.0107064400000000 ] - [ -0.0043640800000000, -0.0132623700000000, -0.0069925600000000 ] - [ -0.0001045000000000, 0.0024014500000000, -0.0009698200000000 ] - [ 0.0007348200000000, -0.0035750200000000, 0.0019541300000000 ] - [ -0.0027014400000000, 0.0216708700000000, 0.0007200700000000 ] - [ 0.0014726500000000, -0.0064484100000000, -0.0025982000000000 ] - [ -0.0057700900000000, 0.0059615600000000, -0.0019904600000000 ] - [ -0.0006903400000000, -0.0068734800000000, 0.0022472800000000 ] - [ 0.0007304500000000, 0.0020329900000000, 0.0002892800000000 ] - [ -0.0001592700000000, -0.0019583200000000, 0.0002271300000000 ] - [ 0.0055733200000000, 0.0032716000000000, -0.0035717900000000 ] - [ -0.0007539200000000, -0.0031390300000000, 0.0001580800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003440000000000, 0.0003606000000000, -0.0000186300000000 ] - [ 0.0005559500000000, -0.0002080800000000, -0.0005294800000000 ] - [ -0.0014584000000000, 0.0012048000000000, -0.0001411600000000 ] - [ 0.0007770300000000, 0.0000922100000000, 0.0005755100000000 ] - [ 0.0014261600000000, 0.0012468900000000, 0.0013079200000000 ] - [ -0.0025819300000000, 0.0011912800000000, -0.0024237600000000 ] - [ 0.0006807000000000, 0.0013024700000000, -0.0013907500000000 ] - [ -0.0007994400000000, 0.0008327700000000, 0.0010160000000000 ] - [ -0.0002349300000000, -0.0010123000000000, -0.0000780200000000 ] - [ 0.0001165800000000, 0.0008488200000000, -0.0002385800000000 ] - [ -0.0011115700000000, -0.0024071800000000, 0.0001941700000000 ] - [ 0.0002604700000000, 0.0011654600000000, 0.0001055200000000 ] - [ 0.0015054100000000, -0.0069308800000000, 0.0009711900000000 ] - [ -0.0000858500000000, 0.0014387600000000, -0.0000664800000000 ] - [ -0.0001297900000000, -0.0031100900000000, -0.0005921200000000 ] - [ 0.0000917300000000, 0.0012290600000000, 0.0001901500000000 ] - [ -0.0860786200000000, 0.2487157000000000, 0.0215776700000000 ] - [ 0.0009933100000000, -0.0070895300000000, 0.0002866200000000 ] - [ -0.0007738500000000, 0.0029588700000000, -0.0001895100000000 ] - [ 0.0002461200000000, -0.0028476000000000, 0.0003773900000000 ] - [ -0.0005584900000000, 0.0024315600000000, 0.0001088200000000 ] - [ 0.0001835500000000, -0.0013101100000000, 0.0007601300000000 ] - [ -0.0021740000000000, 0.0045832800000000, -0.0000478700000000 ] - [ 0.0006821100000000, -0.0020050100000000, 0.0004399300000000 ] - [ -0.0000737800000000, 0.0027560000000000, 0.0008505600000000 ] - [ 0.0005251000000000, -0.0023246900000000, 0.0000591400000000 ] - [ 0.0000874800000000, 0.0014850900000000, 0.0007897800000000 ] - [ 0.0006298500000000, -0.0018241500000000, 0.0003045400000000 ] - [ 0.0007935100000000, -0.0517148900000000, -0.0034883000000000 ] - [ -0.0023372000000000, -0.0117494000000000, -0.0036899800000000 ] - [ -0.0004489800000000, 0.0003547700000000, 0.0000608200000000 ] - [ -0.0000943100000000, -0.0007392000000000, 0.0002280700000000 ] - [ -0.0001446900000000, -0.0005697300000000, -0.0021106400000000 ] - [ -0.0022508500000000, -0.0066108600000000, 0.0022580900000000 ] - [ 0.0069308600000000, -0.0066263500000000, 0.0096999400000000 ] - [ -0.0017493000000000, -0.0005912400000000, -0.0025401400000000 ] - [ 0.0106322400000000, -0.0026242700000000, -0.0055078900000000 ] - [ -0.0021834500000000, -0.0020149300000000, 0.0001850000000000 ] - [ 0.0002589100000000, 0.0009058400000000, 0.0016124700000000 ] - [ -0.0004637100000000, -0.0007709400000000, -0.0002072200000000 ] - [ -0.0000703100000000, 0.0076054100000000, -0.0020358200000000 ] - [ 0.0001856200000000, -0.0035300900000000, -0.0006196600000000 ] - [ 0.0023069200000000, 0.0076426700000000, 0.0050340000000000 ] - [ -0.0010700200000000, -0.0035219200000000, -0.0026715500000000 ] - [ -0.0007098400000000, -0.0005746500000000, 0.0000668600000000 ] - [ 0.0004475800000000, -0.0005887000000000, 0.0010069500000000 ] - [ -0.0026296100000000, -0.0013638500000000, 0.0007829300000000 ] - [ 0.0010547600000000, -0.0013797300000000, -0.0005093500000000 ] - [ -0.0005628200000000, 0.0008785500000000, 0.0010573200000000 ] - [ 0.0002645000000000, -0.0008082700000000, 0.0001000400000000 ] - [ 0.0010485100000000, 0.0010176800000000, -0.0009890900000000 ] - [ 0.0003934900000000, -0.0011006500000000, 0.0004503100000000 ] - [ -0.0055480000000000, 0.0002471800000000, -0.0007260300000000 ] - [ 0.0016906800000000, -0.0018074600000000, 0.0004492400000000 ] - [ -0.0007665700000000, 0.0006477100000000, 0.0009077400000000 ] - [ 0.0004155200000000, -0.0006229800000000, 0.0002324500000000 ] - [ 0.0187107600000000, -0.0017347000000000, -0.0044641600000000 ] - [ -0.0017827100000000, -0.0022069200000000, -0.0003827200000000 ] - [ 0.0009725800000000, 0.0008923000000000, -0.0002788800000000 ] - [ -0.0006376900000000, -0.0008549300000000, -0.0002404100000000 ] - [ 0.0029914300000000, 0.0011754200000000, 0.0076360300000000 ] - [ -0.0003086100000000, -0.0013613200000000, -0.0010478900000000 ] - [ 0.0028977900000000, 0.0005790000000000, -0.0118395700000000 ] - [ -0.0004697300000000, -0.0027355600000000, 0.0005653300000000 ] - [ -0.0060989200000000, 0.0020237600000000, -0.0003445200000000 ] - [ 0.0005018700000000, -0.0018752500000000, -0.0000210600000000 ] - [ -0.0009163000000000, 0.0013098400000000, 0.0003513100000000 ] - [ 0.0005966700000000, -0.0015628200000000, 0.0010793800000000 ] - [ 0.0012037300000000, 0.0007188900000000, -0.0018264300000000 ] - [ -0.0007238900000000, -0.0009784700000000, -0.0000104300000000 ] - [ 0.0027223900000000, 0.0009368200000000, 0.0003546700000000 ] - [ -0.0003564100000000, -0.0006553200000000, -0.0006195800000000 ] - [ -0.0009102100000000, 0.0005217400000000, -0.0019108300000000 ] - [ 0.0009496000000000, -0.0012982600000000, 0.0014140500000000 ] - [ -0.0117626400000000, -0.0035989400000000, 0.0093955500000000 ] - [ 0.0023510200000000, -0.0023971700000000, -0.0012090300000000 ] - [ 0.0001213300000000, 0.0003191400000000, 0.0007442700000000 ] - [ 0.0004260000000000, -0.0008676600000000, 0.0001231200000000 ] - [ 0.0002986500000000, 0.0007888000000000, 0.0003753100000000 ] - [ 0.0003987100000000, -0.0004402500000000, 0.0007386100000000 ] - [ 0.0028201100000000, -0.0022105000000000, -0.0013020700000000 ] - [ -0.0006975100000000, 0.0021411700000000, 0.0002534400000000 ] - [ 0.0002859600000000, -0.0017022700000000, 0.0004028100000000 ] - [ -0.0009246600000000, 0.0017527000000000, -0.0006530700000000 ] - [ -0.0019632600000000, -0.0016917900000000, 0.0093577100000000 ] - [ 0.0021997300000000, 0.0042110600000000, -0.0007832800000000 ] - [ -0.0041890700000000, -0.0037027800000000, -0.0035403600000000 ] - [ 0.0008540600000000, 0.0017381100000000, 0.0007781200000000 ] - [ 0.0518959500000000, -0.1263305200000000, -0.0441088000000000 ] - [ 0.0028387800000000, 0.0087272800000000, -0.0009042100000000 ] - [ 0.0001717900000000, -0.0025067600000000, -0.0035575900000000 ] - [ 0.0004250100000000, 0.0020692200000000, 0.0005144200000000 ] - [ 0.0015694600000000, -0.0013049700000000, -0.0002793800000000 ] - [ -0.0012279700000000, 0.0013541900000000, -0.0005332100000000 ] - [ 0.0103417400000000, -0.0019284700000000, -0.0001873400000000 ] - [ -0.0030826300000000, 0.0031243800000000, 0.0007868000000000 ] - [ 0.0011407400000000, -0.0020087600000000, 0.0009613200000000 ] - [ -0.0004147700000000, 0.0020176500000000, -0.0003956500000000 ] - [ -0.0001224600000000, -0.0015341100000000, -0.0011563800000000 ] - [ -0.0004074000000000, 0.0015701000000000, 0.0007673600000000 ] - [ 0.0047535100000000, -0.0337098700000000, 0.0119325600000000 ] - [ 0.0046751800000000, 0.0132617300000000, 0.0069037500000000 ] - [ 0.0004584900000000, -0.0024440300000000, 0.0009130500000000 ] - [ -0.0003967800000000, 0.0036218900000000, -0.0019987900000000 ] - [ 0.0028302100000000, -0.0212022700000000, -0.0013445000000000 ] - [ -0.0018294100000000, 0.0064827900000000, 0.0026000700000000 ] - [ 0.0055202900000000, -0.0059704400000000, 0.0019846000000000 ] - [ 0.0003715000000000, 0.0069224000000000, -0.0023258600000000 ] - [ -0.0010753500000000, -0.0020305600000000, -0.0002560300000000 ] - [ -0.0001842000000000, 0.0019593500000000, -0.0001872100000000 ] - [ -0.0059872900000000, -0.0032887200000000, 0.0036603200000000 ] - [ 0.0004245200000000, 0.0031509800000000, -0.0001199600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000603600000000, -0.0001014200000000, -0.0004873400000000 ] - [ 0.0005694400000000, -0.0000997600000000, -0.0009123700000000 ] - [ -0.0003400700000000, 0.0001070800000000, 0.0006024100000000 ] - [ -0.0000119400000000, 0.0002710300000000, 0.0008700200000000 ] - [ -0.0001325500000000, -0.0008741000000000, 0.0006651200000000 ] - [ -0.0010316000000000, 0.0011568700000000, 0.0011367300000000 ] - [ 0.0003902000000000, 0.0008883900000000, -0.0012881000000000 ] - [ 0.0013684500000000, -0.0018728000000000, -0.0017096100000000 ] - [ 0.0008360400000000, 0.0000025000000000, -0.0012792300000000 ] - [ 0.0001075500000000, 0.0002399500000000, -0.0003355800000000 ] - [ -0.0007544900000000, -0.0005930800000000, 0.0013610000000000 ] - [ 0.0000441800000000, 0.0001978800000000, 0.0002748800000000 ] - [ -0.0066481900000000, -0.0014570900000000, 0.0005259400000000 ] - [ -0.0000498900000000, 0.0002049700000000, 0.0003228200000000 ] - [ 0.0014297400000000, 0.0006927100000000, -0.0025053000000000 ] - [ 0.0000702900000000, 0.0000627400000000, -0.0003170000000000 ] - [ 0.0467144600000000, -0.0254323300000000, -0.1265136200000000 ] - [ 0.0006255800000000, -0.0010027800000000, -0.0009126400000000 ] - [ -0.0002474900000000, -0.0005172300000000, 0.0038927600000000 ] - [ 0.0001742200000000, -0.0010786100000000, 0.0003312900000000 ] - [ 0.0008420100000000, 0.0006047400000000, 0.0010370600000000 ] - [ -0.0001059600000000, -0.0000545500000000, 0.0005265600000000 ] - [ -0.0021415900000000, 0.0007553800000000, 0.0000681700000000 ] - [ -0.0003715700000000, 0.0002664300000000, 0.0004594700000000 ] - [ -0.0008712700000000, 0.0001451900000000, -0.0002198800000000 ] - [ -0.0000069900000000, -0.0006493000000000, 0.0000053200000000 ] - [ 0.0004119600000000, 0.0000806100000000, 0.0010970400000000 ] - [ 0.0002991400000000, -0.0004043400000000, 0.0007040900000000 ] - [ 0.0004994600000000, -0.0029139800000000, -0.0114754400000000 ] - [ -0.0009889500000000, -0.0029676800000000, -0.0041056600000000 ] - [ -0.0003077500000000, 0.0007752600000000, 0.0046018400000000 ] - [ 0.0000967100000000, 0.0009232400000000, 0.0008359300000000 ] - [ -0.0003633600000000, 0.0018291500000000, -0.0006497300000000 ] - [ -0.0024826100000000, -0.0102988400000000, 0.0031560000000000 ] - [ 0.0021203300000000, -0.0029524100000000, 0.0031679600000000 ] - [ 0.0008998300000000, 0.0013979200000000, -0.0006591600000000 ] - [ 0.0011329300000000, 0.0017364100000000, -0.0051918900000000 ] - [ 0.0000931900000000, -0.0007064900000000, -0.0015971500000000 ] - [ -0.0003299500000000, -0.0000857700000000, 0.0030407500000000 ] - [ -0.0003058900000000, -0.0000776000000000, 0.0009222200000000 ] - [ -0.0066322700000000, 0.0057211100000000, 0.0058173000000000 ] - [ -0.0000055400000000, -0.0019695200000000, -0.0006112200000000 ] - [ 0.0054934800000000, -0.0013437300000000, 0.0058797800000000 ] - [ -0.0000907600000000, 0.0000886100000000, -0.0006218500000000 ] - [ 0.0003011900000000, 0.0002993100000000, 0.0005691000000000 ] - [ 0.0000964900000000, -0.0006398300000000, 0.0005709800000000 ] - [ -0.0019768100000000, -0.0012114900000000, 0.0001321300000000 ] - [ -0.0008573000000000, 0.0000708400000000, 0.0001269400000000 ] - [ -0.0010464400000000, -0.0000545500000000, 0.0009501100000000 ] - [ -0.0000972400000000, -0.0000004600000000, 0.0003325500000000 ] - [ 0.0002018200000000, 0.0002924900000000, -0.0001932300000000 ] - [ 0.0000708900000000, -0.0002779800000000, 0.0002802000000000 ] - [ -0.0000232200000000, 0.0007181400000000, -0.0025058100000000 ] - [ -0.0003050100000000, -0.0000559700000000, -0.0004002700000000 ] - [ 0.0003026600000000, 0.0000203000000000, 0.0022273100000000 ] - [ 0.0000612700000000, 0.0000354900000000, 0.0009702800000000 ] - [ 0.0009354000000000, 0.0004151600000000, -0.0079943200000000 ] - [ -0.0007750700000000, -0.0003744900000000, -0.0007214300000000 ] - [ 0.0001843100000000, 0.0001051700000000, 0.0030495700000000 ] - [ -0.0002782500000000, -0.0000682000000000, -0.0000009200000000 ] - [ 0.0055430900000000, -0.0059501400000000, 0.0144070500000000 ] - [ 0.0000286300000000, 0.0000457500000000, -0.0005057600000000 ] - [ -0.0066181900000000, 0.0157917800000000, 0.0178250300000000 ] - [ 0.0000898800000000, -0.0009265300000000, -0.0000533500000000 ] - [ -0.0060148800000000, -0.0000799800000000, -0.0024682700000000 ] - [ -0.0002120300000000, -0.0001351900000000, -0.0000197200000000 ] - [ 0.0015074700000000, 0.0004230700000000, 0.0019391400000000 ] - [ 0.0000574900000000, -0.0003763800000000, 0.0009346400000000 ] - [ -0.0012011400000000, 0.0009942600000000, -0.0009024800000000 ] - [ -0.0010620700000000, -0.0007081700000000, -0.0005736000000000 ] - [ 0.0019410300000000, -0.0003807900000000, -0.0001905700000000 ] - [ 0.0004571000000000, 0.0001053100000000, -0.0003492400000000 ] - [ 0.0017448000000000, 0.0018149200000000, 0.0031565900000000 ] - [ 0.0008281500000000, -0.0008159500000000, 0.0006840800000000 ] - [ -0.0070840700000000, -0.0070077600000000, 0.0047809500000000 ] - [ 0.0003554600000000, 0.0008473500000000, -0.0003562000000000 ] - [ -0.0010827400000000, -0.0000356100000000, -0.0001258600000000 ] - [ 0.0000593300000000, 0.0005811300000000, -0.0001146100000000 ] - [ 0.0004423700000000, 0.0003342600000000, 0.0008769900000000 ] - [ 0.0002736200000000, -0.0000288700000000, 0.0008942900000000 ] - [ 0.0039239700000000, -0.0000560900000000, -0.0006168400000000 ] - [ 0.0002762100000000, 0.0000417700000000, 0.0001714100000000 ] - [ -0.0008240100000000, -0.0004208000000000, -0.0003827200000000 ] - [ -0.0001700100000000, 0.0004003900000000, -0.0005737200000000 ] - [ 0.0041039600000000, -0.0055580600000000, 0.0036856000000000 ] - [ 0.0020956500000000, 0.0035950600000000, 0.0025493200000000 ] - [ -0.0033787800000000, 0.0021071100000000, -0.0030012200000000 ] - [ -0.0007047000000000, -0.0007430000000000, -0.0008936200000000 ] - [ -0.0335881100000000, 0.0505909400000000, 0.0681453100000000 ] - [ 0.0006997400000000, 0.0021436000000000, 0.0005364000000000 ] - [ -0.0001888700000000, -0.0006666100000000, -0.0105312400000000 ] - [ 0.0000695300000000, -0.0000591500000000, -0.0002542700000000 ] - [ -0.0024316700000000, -0.0007028700000000, -0.0022653300000000 ] - [ -0.0007988200000000, 0.0005384100000000, -0.0010569600000000 ] - [ 0.0067919300000000, 0.0005614500000000, 0.0041745500000000 ] - [ 0.0003641200000000, -0.0003602900000000, 0.0006335100000000 ] - [ 0.0006239400000000, -0.0007022000000000, 0.0009751800000000 ] - [ 0.0009755000000000, 0.0005630300000000, 0.0006696200000000 ] - [ 0.0000792700000000, -0.0000356200000000, -0.0014506600000000 ] - [ 0.0003557000000000, -0.0000207700000000, -0.0005322000000000 ] - [ 0.0037116400000000, -0.0174360400000000, 0.0223901000000000 ] - [ -0.0006708600000000, -0.0001846300000000, 0.0019884500000000 ] - [ 0.0004462700000000, -0.0028669500000000, -0.0056105500000000 ] - [ -0.0010860300000000, 0.0019400900000000, -0.0028645800000000 ] - [ -0.0012689500000000, 0.0030772500000000, 0.0149200300000000 ] - [ -0.0013612800000000, 0.0006018200000000, 0.0019078500000000 ] - [ -0.0066165100000000, -0.0029493400000000, -0.0082648000000000 ] - [ 0.0001659900000000, 0.0018972500000000, -0.0017956800000000 ] - [ -0.0004913400000000, 0.0001821700000000, -0.0013591400000000 ] - [ -0.0002885500000000, -0.0000145100000000, -0.0006516200000000 ] - [ 0.0017882900000000, -0.0005431900000000, 0.0014536400000000 ] - [ 0.0004899000000000, 0.0006186500000000, 0.0007622300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000626800000000, 0.0001040500000000, 0.0004883400000000 ] - [ -0.0005743300000000, 0.0000983500000000, 0.0009145100000000 ] - [ 0.0003400800000000, -0.0001078100000000, -0.0006013500000000 ] - [ 0.0000122700000000, -0.0002717300000000, -0.0008694900000000 ] - [ 0.0001365800000000, 0.0008726400000000, -0.0006701500000000 ] - [ 0.0010323400000000, -0.0011548000000000, -0.0011649600000000 ] - [ -0.0003886900000000, -0.0008870400000000, 0.0012886700000000 ] - [ -0.0013632500000000, 0.0018678500000000, 0.0017165600000000 ] - [ -0.0008437000000000, -0.0000016600000000, 0.0012828600000000 ] - [ -0.0001084700000000, -0.0002415600000000, 0.0003362100000000 ] - [ 0.0007579200000000, 0.0005921600000000, -0.0013573500000000 ] - [ -0.0000436900000000, -0.0001968500000000, -0.0002746200000000 ] - [ 0.0065366300000000, 0.0014403500000000, -0.0006645100000000 ] - [ 0.0000502100000000, -0.0002028900000000, -0.0003268700000000 ] - [ -0.0014226900000000, -0.0006901700000000, 0.0025073900000000 ] - [ -0.0000692800000000, -0.0000603300000000, 0.0003203400000000 ] - [ -0.0459798000000000, 0.0232408400000000, 0.1260205700000000 ] - [ -0.0002401800000000, 0.0004049400000000, 0.0000833400000000 ] - [ 0.0006293100000000, -0.0000655600000000, -0.0047355800000000 ] - [ 0.0002085000000000, 0.0004977600000000, -0.0011700100000000 ] - [ -0.0012282900000000, -0.0000228300000000, -0.0001941200000000 ] - [ -0.0002791400000000, 0.0006329300000000, 0.0003122300000000 ] - [ 0.0017546900000000, -0.0001580800000000, 0.0007498100000000 ] - [ -0.0000087600000000, 0.0003099700000000, 0.0003736400000000 ] - [ 0.0012668600000000, -0.0007208600000000, 0.0010607900000000 ] - [ 0.0003920700000000, 0.0000631100000000, 0.0008318100000000 ] - [ -0.0000309400000000, -0.0006596100000000, -0.0002659200000000 ] - [ 0.0000864600000000, -0.0001819900000000, 0.0001277200000000 ] - [ -0.0001365300000000, 0.0032532700000000, 0.0106499100000000 ] - [ 0.0013555900000000, 0.0035412500000000, 0.0032605100000000 ] - [ 0.0006985900000000, -0.0001814800000000, -0.0054478100000000 ] - [ 0.0002862500000000, -0.0003496600000000, -0.0016753300000000 ] - [ -0.0000166100000000, -0.0024293900000000, -0.0001810300000000 ] - [ 0.0021124900000000, 0.0097931000000000, -0.0040304700000000 ] - [ -0.0025258200000000, 0.0023759400000000, -0.0040215700000000 ] - [ -0.0012832500000000, -0.0019699800000000, -0.0001895700000000 ] - [ -0.0011856200000000, -0.0017215900000000, 0.0046601700000000 ] - [ -0.0001487100000000, 0.0007014800000000, 0.0010597200000000 ] - [ 0.0002874300000000, 0.0000816400000000, -0.0035979200000000 ] - [ 0.0002605100000000, 0.0000784500000000, -0.0014847000000000 ] - [ 0.0063345700000000, -0.0051844000000000, -0.0067344400000000 ] - [ -0.0003794400000000, 0.0025580700000000, -0.0002154500000000 ] - [ -0.0058238600000000, 0.0018971000000000, -0.0066700400000000 ] - [ -0.0002984800000000, 0.0004854300000000, -0.0002237000000000 ] - [ -0.0006880000000000, -0.0008786400000000, 0.0002699500000000 ] - [ -0.0004825400000000, 0.0000592700000000, 0.0002716200000000 ] - [ 0.0015898200000000, 0.0006297400000000, 0.0006970900000000 ] - [ 0.0004769300000000, -0.0006650900000000, 0.0006926500000000 ] - [ 0.0010995000000000, 0.0000556400000000, -0.0003899500000000 ] - [ 0.0001480600000000, -0.0000017000000000, 0.0002216200000000 ] - [ -0.0001393600000000, -0.0002891100000000, 0.0007296800000000 ] - [ -0.0000208300000000, 0.0002763400000000, 0.0002690600000000 ] - [ 0.0000020500000000, -0.0006992100000000, 0.0030584500000000 ] - [ 0.0002665400000000, 0.0000430400000000, 0.0009550900000000 ] - [ -0.0003563600000000, -0.0000192000000000, -0.0016788300000000 ] - [ -0.0001137100000000, -0.0000327900000000, -0.0004209500000000 ] - [ -0.0012769500000000, -0.0005173000000000, 0.0071545300000000 ] - [ 0.0002427600000000, 0.0003731900000000, -0.0000636900000000 ] - [ -0.0007365300000000, -0.0001082800000000, -0.0038415300000000 ] - [ -0.0002528300000000, 0.0000655900000000, -0.0007838300000000 ] - [ -0.0055783200000000, 0.0060582100000000, -0.0151274800000000 ] - [ 0.0000164400000000, -0.0000473600000000, -0.0000430000000000 ] - [ 0.0065366100000000, -0.0155579500000000, -0.0181110900000000 ] - [ -0.0000431100000000, 0.0009218000000000, -0.0004975600000000 ] - [ 0.0055053900000000, 0.0000757000000000, 0.0032876100000000 ] - [ -0.0003135400000000, 0.0001344500000000, 0.0008073500000000 ] - [ -0.0020246600000000, -0.0004207000000000, -0.0011589500000000 ] - [ -0.0005931300000000, 0.0003736700000000, -0.0001544900000000 ] - [ 0.0017536400000000, -0.0009968100000000, 0.0001269400000000 ] - [ 0.0016030600000000, 0.0007088900000000, -0.0002035400000000 ] - [ -0.0014055900000000, 0.0003771500000000, -0.0005954600000000 ] - [ 0.0000742400000000, -0.0001076500000000, -0.0004386600000000 ] - [ -0.0012321000000000, -0.0018247200000000, -0.0023791800000000 ] - [ -0.0003064200000000, 0.0008200100000000, 0.0001080900000000 ] - [ 0.0075488500000000, 0.0069379800000000, -0.0039679900000000 ] - [ 0.0001814900000000, -0.0008487700000000, 0.0011283400000000 ] - [ 0.0014766300000000, 0.0006140900000000, 0.0009681300000000 ] - [ 0.0003296300000000, 0.0000023300000000, 0.0009505700000000 ] - [ -0.0000573500000000, 0.0002498300000000, -0.0000459800000000 ] - [ 0.0001118100000000, 0.0006132000000000, -0.0000601900000000 ] - [ -0.0036405800000000, 0.0000522600000000, 0.0002205100000000 ] - [ 0.0000261800000000, -0.0000390300000000, -0.0005613200000000 ] - [ 0.0011217400000000, 0.0004166100000000, 0.0000128700000000 ] - [ 0.0004769800000000, -0.0004003600000000, 0.0001882700000000 ] - [ -0.0044382800000000, 0.0055903600000000, -0.0033355000000000 ] - [ -0.0024134200000000, -0.0036109700000000, -0.0021918600000000 ] - [ 0.0030725800000000, -0.0020907800000000, 0.0033965500000000 ] - [ 0.0003985700000000, 0.0007386600000000, 0.0012907300000000 ] - [ 0.0327913500000000, -0.0488393600000000, -0.0675778800000000 ] - [ -0.0003922500000000, -0.0021316900000000, -0.0001504400000000 ] - [ 0.0005025000000000, 0.0006719700000000, 0.0109540700000000 ] - [ 0.0002397100000000, 0.0000626800000000, 0.0006379300000000 ] - [ 0.0021431500000000, 0.0007031600000000, 0.0018795500000000 ] - [ 0.0005000000000000, -0.0005400200000000, 0.0006707400000000 ] - [ -0.0070881100000000, -0.0005824700000000, -0.0045228600000000 ] - [ -0.0006760200000000, 0.0003789900000000, -0.0010087400000000 ] - [ -0.0003110800000000, 0.0006905800000000, -0.0009524600000000 ] - [ -0.0006492800000000, -0.0005560600000000, -0.0006473200000000 ] - [ 0.0002527800000000, 0.0000287600000000, 0.0014970400000000 ] - [ -0.0000186800000000, 0.0000255900000000, 0.0005827600000000 ] - [ -0.0030818500000000, 0.0167731200000000, -0.0222921000000000 ] - [ 0.0010336100000000, 0.0002336300000000, -0.0019920000000000 ] - [ -0.0000899800000000, 0.0028904300000000, 0.0055809400000000 ] - [ 0.0014331400000000, -0.0019517300000000, 0.0028249600000000 ] - [ 0.0014967700000000, -0.0025324300000000, -0.0155522700000000 ] - [ 0.0010285300000000, -0.0005919200000000, -0.0019590700000000 ] - [ 0.0062567400000000, 0.0029410600000000, 0.0082297800000000 ] - [ -0.0005010100000000, -0.0018917700000000, 0.0017643300000000 ] - [ 0.0001634500000000, -0.0001803200000000, 0.0013925000000000 ] - [ -0.0000576100000000, 0.0000141700000000, 0.0006956800000000 ] - [ -0.0021900200000000, 0.0005328600000000, -0.0013669800000000 ] - [ -0.0008288200000000, -0.0006112300000000, -0.0007210000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018759000000000, 0.0015968600000000, 0.0013332200000000 ] - [ 0.0004414700000000, -0.0001582000000000, 0.0002420300000000 ] - [ 0.0038650100000000, 0.0031666300000000, -0.0035375400000000 ] - [ 0.0003488700000000, -0.0003642100000000, -0.0003628300000000 ] - [ -0.0015821600000000, 0.0000260500000000, -0.0008653300000000 ] - [ -0.0004204800000000, 0.0002029600000000, -0.0001961600000000 ] - [ -0.0007790500000000, -0.0006540700000000, 0.0009619400000000 ] - [ -0.0003932100000000, 0.0002074800000000, 0.0001932200000000 ] - [ 0.0018759000000000, -0.0015968600000000, 0.0013332200000000 ] - [ 0.0004414700000000, 0.0001582000000000, 0.0002420300000000 ] - [ 0.0038650100000000, -0.0031666300000000, -0.0035375400000000 ] - [ 0.0003488700000000, 0.0003642100000000, -0.0003628300000000 ] - [ -0.0015821600000000, -0.0000260500000000, -0.0008653300000000 ] - [ -0.0004204800000000, -0.0002029600000000, -0.0001961600000000 ] - [ -0.0007790500000000, 0.0006540700000000, 0.0009619400000000 ] - [ -0.0003932100000000, -0.0002074800000000, 0.0001932200000000 ] - [ 0.0065984300000000, -0.0107824300000000, 0.0007297600000000 ] - [ 0.0000084300000000, 0.0018836100000000, -0.0002943700000000 ] - [ 0.0005326300000000, -0.0005657600000000, -0.0007061300000000 ] - [ 0.0003676800000000, 0.0001651800000000, -0.0006882300000000 ] - [ 0.0018642400000000, 0.0008582500000000, -0.0006656000000000 ] - [ 0.0004315700000000, 0.0000374500000000, 0.0002866700000000 ] - [ 0.0027297500000000, -0.0007375900000000, 0.0005825800000000 ] - [ 0.0004763600000000, -0.0000932500000000, 0.0004560200000000 ] - [ 0.0047365400000000, 0.0052671100000000, 0.0004132500000000 ] - [ 0.0005098400000000, -0.0019918700000000, 0.0006904800000000 ] - [ 0.0003819500000000, 0.0004716300000000, 0.0000810300000000 ] - [ 0.0000593600000000, -0.0007146100000000, 0.0003237800000000 ] - [ 0.0000084300000000, -0.0018836100000000, -0.0002943700000000 ] - [ 0.0065984300000000, 0.0107824300000000, 0.0007297600000000 ] - [ 0.0003676800000000, -0.0001651800000000, -0.0006882300000000 ] - [ 0.0005326300000000, 0.0005657600000000, -0.0007061300000000 ] - [ -0.0057479000000000, 0.0026304600000000, 0.0062244600000000 ] - [ -0.0009871900000000, -0.0007635500000000, -0.0004739000000000 ] - [ -0.0043746700000000, 0.0026688800000000, -0.0059475900000000 ] - [ -0.0008477500000000, -0.0006000800000000, -0.0004145200000000 ] - [ -0.0890018500000000, 0.0000000000000000, 0.0343391700000000 ] - [ -0.0009383500000000, 0.0000000000000000, -0.0000337400000000 ] - [ -0.0027196200000000, 0.0000000000000000, -0.0010449900000000 ] - [ -0.0004230500000000, 0.0000000000000000, -0.0003482700000000 ] - [ -0.0057479000000000, -0.0026304600000000, 0.0062244600000000 ] - [ -0.0009871900000000, 0.0007635500000000, -0.0004739000000000 ] - [ -0.0043746700000000, -0.0026688800000000, -0.0059475900000000 ] - [ -0.0008477500000000, 0.0006000800000000, -0.0004145200000000 ] - [ 0.0018642400000000, -0.0008582500000000, -0.0006656000000000 ] - [ 0.0004315700000000, -0.0000374500000000, 0.0002866700000000 ] - [ 0.0027297500000000, 0.0007375900000000, 0.0005825800000000 ] - [ 0.0004763600000000, 0.0000932500000000, 0.0004560200000000 ] - [ 0.0000016600000000, 0.0014184300000000, -0.0008473200000000 ] - [ 0.0000016600000000, -0.0014184300000000, -0.0008473200000000 ] - [ 0.0000607100000000, 0.0007605200000000, 0.0011882300000000 ] - [ 0.0000607100000000, -0.0007605200000000, 0.0011882300000000 ] - [ 0.0041358600000000, 0.0000000000000000, 0.0027621300000000 ] - [ 0.0007437600000000, 0.0000000000000000, 0.0004863500000000 ] - [ 0.0014154700000000, 0.0000000000000000, -0.0004010800000000 ] - [ 0.0003814500000000, 0.0000000000000000, 0.0001847500000000 ] - [ 0.0031676700000000, -0.0010010000000000, -0.0004248500000000 ] - [ 0.0031676700000000, 0.0010010000000000, -0.0004248500000000 ] - [ 0.0009852000000000, 0.0000054900000000, -0.0007570900000000 ] - [ 0.0009852000000000, -0.0000054900000000, -0.0007570900000000 ] - [ 0.0004573800000000, -0.0003251500000000, 0.0003377200000000 ] - [ 0.0004573800000000, 0.0003251500000000, 0.0003377200000000 ] - [ 0.0004526900000000, -0.0012592100000000, -0.0014479700000000 ] - [ 0.0004526900000000, 0.0012592100000000, -0.0014479700000000 ] - [ -0.0037076000000000, 0.0033766000000000, -0.0005124300000000 ] - [ -0.0037076000000000, -0.0033766000000000, -0.0005124300000000 ] - [ -0.0017970600000000, -0.0001089800000000, 0.0000164800000000 ] - [ -0.0017970600000000, 0.0001089800000000, 0.0000164800000000 ] - [ 0.0086244800000000, 0.0000000000000000, -0.0213879200000000 ] - [ -0.0004193700000000, 0.0000000000000000, -0.0005074500000000 ] - [ -0.0000101000000000, 0.0000000000000000, 0.0069112100000000 ] - [ -0.0003538200000000, 0.0000000000000000, -0.0002657000000000 ] - [ 0.0020043700000000, 0.0000000000000000, 0.0009096600000000 ] - [ 0.0008377800000000, 0.0000000000000000, 0.0004408700000000 ] - [ 0.0150297700000000, 0.0000000000000000, -0.0029909200000000 ] - [ 0.0009391200000000, 0.0000000000000000, 0.0003295800000000 ] - [ 0.0005098400000000, 0.0019918700000000, 0.0006904800000000 ] - [ 0.0047365400000000, -0.0052671100000000, 0.0004132500000000 ] - [ 0.0000593600000000, 0.0007146100000000, 0.0003237800000000 ] - [ 0.0003819500000000, -0.0004716300000000, 0.0000810300000000 ] - [ 0.0011848700000000, -0.0054670000000000, 0.0012824400000000 ] - [ 0.0011848700000000, 0.0054670000000000, 0.0012824400000000 ] - [ 0.0015407500000000, -0.0007110200000000, -0.0007694600000000 ] - [ 0.0015407500000000, 0.0007110200000000, -0.0007694600000000 ] - [ 0.0401277700000000, 0.0000000000000000, -0.0021445000000000 ] - [ 0.0012508200000000, 0.0000000000000000, 0.0006020100000000 ] - [ 0.0078498000000000, 0.0000000000000000, 0.0007048300000000 ] - [ 0.0008990300000000, 0.0000000000000000, 0.0003520000000000 ] - [ -0.0032014400000000, 0.0053978900000000, 0.0018381500000000 ] - [ -0.0032014400000000, -0.0053978900000000, 0.0018381500000000 ] - [ -0.0010163100000000, 0.0003645500000000, -0.0000333900000000 ] - [ -0.0010163100000000, -0.0003645500000000, -0.0000333900000000 ] - [ -0.0029963000000000, 0.0000000000000000, 0.0007221200000000 ] - [ -0.0011266300000000, 0.0000000000000000, 0.0000345900000000 ] - [ -0.0083527500000000, 0.0000000000000000, -0.0037302800000000 ] - [ -0.0013771400000000, 0.0000000000000000, -0.0001225000000000 ] - [ -0.0138204100000000, 0.0000000000000000, -0.0003471800000000 ] - [ -0.0006900100000000, 0.0000000000000000, 0.0004240900000000 ] - [ -0.0031978100000000, 0.0000000000000000, -0.0000781100000000 ] - [ -0.0000909700000000, 0.0000000000000000, 0.0001539500000000 ] - [ 0.0251704500000000, 0.0000000000000000, -0.0103331000000000 ] - [ 0.0011098700000000, 0.0000000000000000, 0.0003185600000000 ] - [ -0.0002931300000000, 0.0000000000000000, -0.0013152500000000 ] - [ 0.0003663800000000, 0.0000000000000000, 0.0001768700000000 ] - [ 0.0040608800000000, 0.0041903200000000, -0.0014842400000000 ] - [ 0.0040608800000000, -0.0041903200000000, -0.0014842400000000 ] - [ 0.0007639400000000, 0.0020107400000000, 0.0015180700000000 ] - [ 0.0007639400000000, -0.0020107400000000, 0.0015180700000000 ] - [ -0.0017702900000000, -0.0011347700000000, 0.0011064800000000 ] - [ -0.0017702900000000, 0.0011347700000000, 0.0011064800000000 ] - [ -0.0038161100000000, -0.0014653800000000, -0.0017779300000000 ] - [ -0.0038161100000000, 0.0014653800000000, -0.0017779300000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018626400000000, -0.0016062200000000, -0.0013512800000000 ] - [ -0.0004398500000000, 0.0001605400000000, -0.0002456500000000 ] - [ -0.0037806500000000, -0.0032986500000000, 0.0036597400000000 ] - [ -0.0003461600000000, 0.0003678200000000, 0.0003708300000000 ] - [ 0.0015881800000000, -0.0000251600000000, 0.0008802200000000 ] - [ 0.0004202300000000, -0.0002046100000000, 0.0002006900000000 ] - [ 0.0007815700000000, 0.0006654700000000, -0.0009785100000000 ] - [ 0.0003942400000000, -0.0002090700000000, -0.0001966300000000 ] - [ -0.0018626400000000, 0.0016062200000000, -0.0013512800000000 ] - [ -0.0004398500000000, -0.0001605400000000, -0.0002456500000000 ] - [ -0.0037806500000000, 0.0032986500000000, 0.0036597400000000 ] - [ -0.0003461600000000, -0.0003678200000000, 0.0003708300000000 ] - [ 0.0015881800000000, 0.0000251600000000, 0.0008802200000000 ] - [ 0.0004202300000000, 0.0002046100000000, 0.0002006900000000 ] - [ 0.0007815700000000, -0.0006654700000000, -0.0009785100000000 ] - [ 0.0003942400000000, 0.0002090700000000, -0.0001966300000000 ] - [ -0.0063019500000000, 0.0103853400000000, -0.0015990200000000 ] - [ 0.0003772100000000, -0.0024668500000000, -0.0005456000000000 ] - [ -0.0001478000000000, -0.0000120600000000, -0.0000989800000000 ] - [ 0.0000043600000000, -0.0007263600000000, -0.0001324100000000 ] - [ -0.0022359100000000, -0.0002978100000000, 0.0014921400000000 ] - [ -0.0008063300000000, 0.0005252100000000, 0.0005417100000000 ] - [ -0.0031300700000000, 0.0013150600000000, 0.0002498800000000 ] - [ -0.0008495800000000, 0.0006505300000000, 0.0003752300000000 ] - [ -0.0043363400000000, -0.0057853000000000, 0.0003978300000000 ] - [ -0.0001566100000000, 0.0014283600000000, 0.0001309800000000 ] - [ -0.0000161700000000, -0.0010272700000000, 0.0007523700000000 ] - [ 0.0003134000000000, 0.0001517700000000, 0.0005082500000000 ] - [ 0.0003772100000000, 0.0024668500000000, -0.0005456000000000 ] - [ -0.0063019500000000, -0.0103853400000000, -0.0015990200000000 ] - [ 0.0000043600000000, 0.0007263600000000, -0.0001324100000000 ] - [ -0.0001478000000000, 0.0000120600000000, -0.0000989800000000 ] - [ 0.0054628200000000, -0.0031463700000000, -0.0069408900000000 ] - [ 0.0006185100000000, 0.0001974800000000, -0.0003509800000000 ] - [ 0.0040614700000000, -0.0032750700000000, 0.0051633100000000 ] - [ 0.0004810000000000, 0.0000421500000000, -0.0004123400000000 ] - [ 0.0907189300000000, 0.0000000000000000, -0.0377661900000000 ] - [ 0.0009030800000000, 0.0000000000000000, -0.0005039900000000 ] - [ 0.0026671900000000, 0.0000000000000000, 0.0005632700000000 ] - [ 0.0003791200000000, 0.0000000000000000, -0.0001745700000000 ] - [ 0.0054628200000000, 0.0031463700000000, -0.0069408900000000 ] - [ 0.0006185100000000, -0.0001974800000000, -0.0003509800000000 ] - [ 0.0040614700000000, 0.0032750700000000, 0.0051633100000000 ] - [ 0.0004810000000000, -0.0000421500000000, -0.0004123400000000 ] - [ -0.0022359100000000, 0.0002978100000000, 0.0014921400000000 ] - [ -0.0008063300000000, -0.0005252100000000, 0.0005417100000000 ] - [ -0.0031300700000000, -0.0013150600000000, 0.0002498800000000 ] - [ -0.0008495800000000, -0.0006505300000000, 0.0003752300000000 ] - [ 0.0000282600000000, -0.0014206800000000, 0.0013775300000000 ] - [ 0.0000282600000000, 0.0014206800000000, 0.0013775300000000 ] - [ -0.0000237700000000, -0.0007567500000000, -0.0006588800000000 ] - [ -0.0000237700000000, 0.0007567500000000, -0.0006588800000000 ] - [ -0.0042052300000000, 0.0000000000000000, -0.0022566500000000 ] - [ -0.0007901300000000, 0.0000000000000000, 0.0000384400000000 ] - [ -0.0014604800000000, 0.0000000000000000, 0.0009403300000000 ] - [ -0.0004270200000000, 0.0000000000000000, 0.0003464400000000 ] - [ -0.0037045200000000, 0.0010156500000000, -0.0003691300000000 ] - [ -0.0037045200000000, -0.0010156500000000, -0.0003691300000000 ] - [ -0.0015055900000000, -0.0000055600000000, -0.0000275200000000 ] - [ -0.0015055900000000, 0.0000055600000000, -0.0000275200000000 ] - [ -0.0004009300000000, 0.0003218300000000, -0.0008703000000000 ] - [ -0.0004009300000000, -0.0003218300000000, -0.0008703000000000 ] - [ -0.0004073300000000, 0.0012739600000000, 0.0009332500000000 ] - [ -0.0004073300000000, -0.0012739600000000, 0.0009332500000000 ] - [ 0.0031619300000000, -0.0034315800000000, 0.0013098200000000 ] - [ 0.0031619300000000, 0.0034315800000000, 0.0013098200000000 ] - [ 0.0012775900000000, 0.0001119300000000, 0.0007859100000000 ] - [ 0.0012775900000000, -0.0001119300000000, 0.0007859100000000 ] - [ -0.0081020700000000, 0.0000000000000000, 0.0204276700000000 ] - [ 0.0009361800000000, 0.0000000000000000, -0.0002833400000000 ] - [ 0.0005296000000000, 0.0000000000000000, -0.0076879100000000 ] - [ 0.0008724200000000, 0.0000000000000000, -0.0005255400000000 ] - [ -0.0014615900000000, 0.0000000000000000, -0.0001257100000000 ] - [ -0.0003180400000000, 0.0000000000000000, 0.0003506900000000 ] - [ -0.0147146500000000, 0.0000000000000000, 0.0038375800000000 ] - [ -0.0004159900000000, 0.0000000000000000, 0.0004601300000000 ] - [ -0.0001566100000000, -0.0014283600000000, 0.0001309800000000 ] - [ -0.0043363400000000, 0.0057853000000000, 0.0003978300000000 ] - [ 0.0003134000000000, -0.0001517700000000, 0.0005082500000000 ] - [ -0.0000161700000000, 0.0010272700000000, 0.0007523700000000 ] - [ -0.0008114900000000, 0.0054562300000000, -0.0016480200000000 ] - [ -0.0008114900000000, -0.0054562300000000, -0.0016480200000000 ] - [ -0.0012277100000000, 0.0007146700000000, 0.0003978500000000 ] - [ -0.0012277100000000, -0.0007146700000000, 0.0003978500000000 ] - [ -0.0405838000000000, 0.0000000000000000, 0.0036992200000000 ] - [ -0.0015615200000000, 0.0000000000000000, -0.0002417200000000 ] - [ -0.0082017200000000, 0.0000000000000000, -0.0003783900000000 ] - [ -0.0012147000000000, 0.0000000000000000, 0.0000138900000000 ] - [ 0.0035325400000000, -0.0054554800000000, -0.0014860200000000 ] - [ 0.0035325400000000, 0.0054554800000000, -0.0014860200000000 ] - [ 0.0013192600000000, -0.0003564200000000, 0.0003948400000000 ] - [ 0.0013192600000000, 0.0003564200000000, 0.0003948400000000 ] - [ 0.0026781400000000, 0.0000000000000000, -0.0011024100000000 ] - [ 0.0008087800000000, 0.0000000000000000, -0.0004059100000000 ] - [ 0.0081162900000000, 0.0000000000000000, 0.0033984400000000 ] - [ 0.0010664600000000, 0.0000000000000000, -0.0002394400000000 ] - [ 0.0141692000000000, 0.0000000000000000, 0.0004576900000000 ] - [ 0.0010358100000000, 0.0000000000000000, -0.0003749000000000 ] - [ 0.0035559100000000, 0.0000000000000000, 0.0001054200000000 ] - [ 0.0004344400000000, 0.0000000000000000, -0.0001101800000000 ] - [ -0.0265233600000000, 0.0000000000000000, 0.0115996200000000 ] - [ -0.0007874900000000, 0.0000000000000000, -0.0003634100000000 ] - [ 0.0005675700000000, 0.0000000000000000, 0.0011962700000000 ] - [ -0.0000286000000000, 0.0000000000000000, -0.0002300300000000 ] - [ -0.0044834200000000, -0.0041391400000000, 0.0014906200000000 ] - [ -0.0044834200000000, 0.0041391400000000, 0.0014906200000000 ] - [ -0.0011045800000000, -0.0020267800000000, -0.0015945300000000 ] - [ -0.0011045800000000, 0.0020267800000000, -0.0015945300000000 ] - [ 0.0014388800000000, 0.0011395900000000, -0.0010653400000000 ] - [ 0.0014388800000000, -0.0011395900000000, -0.0010653400000000 ] - [ 0.0034965800000000, 0.0014446300000000, 0.0018266500000000 ] - [ 0.0034965800000000, -0.0014446300000000, 0.0018266500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009768300000000, 0.0005469700000000, -0.0006441300000000 ] - [ -0.0000843100000000, -0.0005347800000000, 0.0002120100000000 ] - [ 0.0017314500000000, 0.0028994300000000, 0.0023189700000000 ] - [ -0.0002177000000000, -0.0012505200000000, -0.0008018700000000 ] - [ -0.0005809700000000, 0.0005465100000000, -0.0003806500000000 ] - [ 0.0001855200000000, -0.0005150500000000, 0.0001108900000000 ] - [ -0.0001619800000000, 0.0003274300000000, 0.0000608500000000 ] - [ 0.0000974800000000, -0.0003432400000000, -0.0000571000000000 ] - [ -0.0009749200000000, 0.0005595500000000, 0.0006352500000000 ] - [ 0.0000844500000000, -0.0005377400000000, -0.0002104200000000 ] - [ -0.0015732500000000, 0.0031028300000000, -0.0021507100000000 ] - [ 0.0002158800000000, -0.0012464600000000, 0.0007959000000000 ] - [ 0.0005801400000000, 0.0005489700000000, 0.0003833200000000 ] - [ -0.0001863700000000, -0.0005166600000000, -0.0001094500000000 ] - [ 0.0001620500000000, 0.0003312800000000, -0.0000595600000000 ] - [ -0.0000972300000000, -0.0003429900000000, 0.0000562200000000 ] - [ -0.0059872300000000, 0.0023320400000000, 0.0013170400000000 ] - [ 0.0005966900000000, 0.0017130800000000, -0.0011205900000000 ] - [ -0.0002504200000000, -0.0011907000000000, -0.0004997600000000 ] - [ 0.0002044500000000, 0.0004691700000000, -0.0004950300000000 ] - [ -0.0001296000000000, -0.0005811300000000, 0.0003635600000000 ] - [ -0.0002989800000000, 0.0011034900000000, 0.0004163300000000 ] - [ -0.0000536200000000, -0.0007212800000000, 0.0007065000000000 ] - [ -0.0003927200000000, 0.0013954900000000, 0.0001403700000000 ] - [ 0.0035173000000000, -0.0005319700000000, -0.0002955600000000 ] - [ -0.0015725500000000, 0.0014987500000000, 0.0004673100000000 ] - [ 0.0004568100000000, -0.0009402000000000, 0.0003993000000000 ] - [ -0.0001003700000000, 0.0003228000000000, 0.0003827500000000 ] - [ -0.0002091200000000, 0.0023053600000000, 0.0002864400000000 ] - [ 0.0063061900000000, 0.0029197800000000, -0.0021402700000000 ] - [ 0.0001844300000000, 0.0010596100000000, -0.0003383800000000 ] - [ 0.0006402400000000, -0.0005956200000000, -0.0003317600000000 ] - [ 0.0044289600000000, -0.0009208300000000, 0.0152104100000000 ] - [ -0.0001665200000000, 0.0024299100000000, -0.0013439400000000 ] - [ 0.0014857000000000, -0.0014880800000000, -0.0064068000000000 ] - [ -0.0001178500000000, 0.0010627000000000, -0.0003684700000000 ] - [ -0.0002002100000000, -0.0617163700000000, -0.0011430100000000 ] - [ -0.0000251400000000, 0.0020923000000000, -0.0002830300000000 ] - [ -0.0000209100000000, -0.0019107800000000, -0.0002786400000000 ] - [ -0.0000230000000000, 0.0006352500000000, -0.0002864000000000 ] - [ -0.0048649100000000, -0.0003595700000000, -0.0161371300000000 ] - [ -0.0002280900000000, 0.0030218900000000, 0.0005062500000000 ] - [ -0.0018911500000000, -0.0009046100000000, 0.0055996100000000 ] - [ -0.0002726100000000, 0.0016552100000000, -0.0004620300000000 ] - [ -0.0002606600000000, -0.0011682600000000, 0.0004720000000000 ] - [ -0.0000893800000000, 0.0005087500000000, 0.0004154700000000 ] - [ -0.0003272700000000, -0.0013079900000000, 0.0001266100000000 ] - [ 0.0000028700000000, 0.0008004400000000, 0.0006938400000000 ] - [ 0.0014456700000000, 0.0001152500000000, -0.0012182400000000 ] - [ -0.0013936000000000, 0.0001228700000000, 0.0017797100000000 ] - [ 0.0007833900000000, 0.0005175800000000, 0.0014813900000000 ] - [ -0.0007316700000000, 0.0005153800000000, -0.0009040500000000 ] - [ -0.0000224400000000, -0.0010196100000000, 0.0002839200000000 ] - [ -0.0000220800000000, 0.0007824500000000, 0.0002851900000000 ] - [ -0.0000220800000000, -0.0004454000000000, 0.0002856500000000 ] - [ -0.0000231700000000, 0.0004228200000000, 0.0002854500000000 ] - [ -0.0014106200000000, 0.0006800600000000, -0.0002278800000000 ] - [ 0.0008736500000000, 0.0006800000000000, -0.0005513600000000 ] - [ -0.0004564700000000, 0.0000390400000000, -0.0005850800000000 ] - [ -0.0000767100000000, 0.0000417800000000, -0.0001932500000000 ] - [ -0.0012435300000000, 0.0004313200000000, -0.0013467300000000 ] - [ 0.0012887200000000, 0.0004356000000000, 0.0007726800000000 ] - [ -0.0003010400000000, 0.0004304400000000, 0.0004992100000000 ] - [ 0.0003460200000000, 0.0004341500000000, -0.0010654100000000 ] - [ 0.0026480000000000, 0.0095652000000000, -0.0023106800000000 ] - [ -0.0031436700000000, 0.0094107100000000, 0.0030518700000000 ] - [ 0.0000806100000000, 0.0002169000000000, 0.0003934900000000 ] - [ -0.0006164600000000, 0.0002195800000000, 0.0003879600000000 ] - [ 0.0002503400000000, -0.0069643300000000, -0.0003636800000000 ] - [ 0.0002666400000000, 0.0011239400000000, -0.0003898200000000 ] - [ 0.0002665100000000, -0.0022156700000000, -0.0003882400000000 ] - [ 0.0002669000000000, 0.0007445300000000, -0.0003884000000000 ] - [ 0.0002659200000000, -0.0009140400000000, 0.0003903600000000 ] - [ 0.0002659800000000, 0.0006709200000000, 0.0003893100000000 ] - [ 0.0002955700000000, -0.0003180900000000, 0.0003833900000000 ] - [ 0.0002680800000000, 0.0007313700000000, 0.0003897600000000 ] - [ 0.0019760100000000, 0.0020950500000000, 0.0003684400000000 ] - [ -0.0031073400000000, 0.0000691300000000, 0.0011209400000000 ] - [ 0.0004910500000000, 0.0009134500000000, 0.0004514900000000 ] - [ -0.0000670300000000, -0.0003404600000000, 0.0004385800000000 ] - [ -0.0060441800000000, -0.0015584000000000, 0.0024605800000000 ] - [ 0.0063049800000000, -0.0015672100000000, -0.0028377900000000 ] - [ -0.0004596300000000, -0.0000034300000000, -0.0012053100000000 ] - [ 0.0007651800000000, -0.0000080700000000, 0.0007986200000000 ] - [ -0.0001710900000000, 0.0333213600000000, 0.0009889000000000 ] - [ -0.0001490300000000, -0.0038174100000000, 0.0002027700000000 ] - [ -0.0001508800000000, 0.0055899500000000, 0.0001878400000000 ] - [ -0.0001517800000000, -0.0015279400000000, 0.0001989800000000 ] - [ 0.0014521700000000, -0.0025322500000000, -0.0013046400000000 ] - [ -0.0011495200000000, -0.0025317600000000, 0.0016969700000000 ] - [ 0.0005813300000000, -0.0003509000000000, 0.0013995700000000 ] - [ -0.0002772300000000, -0.0003547000000000, -0.0010007900000000 ] - [ -0.0001506100000000, 0.0009519400000000, -0.0001994500000000 ] - [ -0.0001524500000000, -0.0009879800000000, -0.0001989000000000 ] - [ -0.0001626000000000, 0.0018170600000000, -0.0002036500000000 ] - [ -0.0001529200000000, -0.0014018900000000, -0.0002004700000000 ] - [ 0.0001867200000000, 0.0040434100000000, 0.0000327000000000 ] - [ 0.0001710700000000, -0.0026357000000000, 0.0000183700000000 ] - [ 0.0001709900000000, 0.0014911100000000, 0.0000176400000000 ] - [ 0.0001761700000000, -0.0014472500000000, 0.0000187100000000 ] - [ 0.0002712500000000, 0.0123626600000000, -0.0000781400000000 ] - [ 0.0001770700000000, -0.0029054100000000, -0.0000219600000000 ] - [ 0.0001729600000000, 0.0080255400000000, -0.0000310300000000 ] - [ 0.0001770700000000, -0.0022572600000000, -0.0000189800000000 ] - [ 0.0048215000000000, -0.0066730400000000, 0.0027185300000000 ] - [ -0.0051340800000000, -0.0066710800000000, -0.0027123600000000 ] - [ 0.0001762500000000, -0.0015607700000000, -0.0009441400000000 ] - [ -0.0005188600000000, -0.0015655100000000, 0.0009022900000000 ] - [ -0.0008844400000000, 0.0000261100000000, 0.0004175900000000 ] - [ 0.0005258100000000, 0.0000178900000000, -0.0003759100000000 ] - [ -0.0010842800000000, -0.0005205300000000, -0.0011890200000000 ] - [ 0.0007235400000000, -0.0005246300000000, 0.0012239400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008819800000000, -0.0018332500000000, -0.0033307400000000 ] - [ 0.0000471800000000, 0.0002277300000000, -0.0005587900000000 ] - [ -0.0023994100000000, 0.0026870100000000, 0.0037406600000000 ] - [ -0.0000156600000000, -0.0001373900000000, 0.0006113700000000 ] - [ 0.0000892500000000, -0.0002317100000000, 0.0010710500000000 ] - [ -0.0000758800000000, 0.0000369900000000, 0.0003583400000000 ] - [ 0.0002018400000000, 0.0008220200000000, -0.0012964600000000 ] - [ 0.0001209200000000, -0.0001270700000000, -0.0003153400000000 ] - [ 0.0008819800000000, 0.0018332500000000, -0.0033307400000000 ] - [ 0.0000471800000000, -0.0002277300000000, -0.0005587900000000 ] - [ -0.0023994100000000, -0.0026870100000000, 0.0037406600000000 ] - [ -0.0000156600000000, 0.0001373900000000, 0.0006113700000000 ] - [ 0.0000892500000000, 0.0002317100000000, 0.0010710500000000 ] - [ -0.0000758800000000, -0.0000369900000000, 0.0003583400000000 ] - [ 0.0002018400000000, -0.0008220200000000, -0.0012964600000000 ] - [ 0.0001209200000000, 0.0001270700000000, -0.0003153400000000 ] - [ -0.0014653100000000, 0.0048951600000000, -0.0053515800000000 ] - [ 0.0010034700000000, -0.0007493300000000, -0.0017438700000000 ] - [ 0.0007654800000000, -0.0021577800000000, 0.0029028800000000 ] - [ -0.0003359600000000, -0.0003562100000000, 0.0007899900000000 ] - [ -0.0010062100000000, -0.0004916800000000, 0.0010866000000000 ] - [ -0.0003166300000000, 0.0004631100000000, 0.0004732200000000 ] - [ -0.0014218900000000, 0.0015513900000000, -0.0000477900000000 ] - [ -0.0002001300000000, 0.0001114800000000, 0.0004193800000000 ] - [ -0.0001222800000000, -0.0012876600000000, -0.0023582000000000 ] - [ -0.0003547800000000, -0.0001073400000000, -0.0002611400000000 ] - [ 0.0003574500000000, 0.0003453900000000, 0.0023679600000000 ] - [ 0.0004837600000000, -0.0003341900000000, 0.0011092500000000 ] - [ 0.0010034700000000, 0.0007493300000000, -0.0017438700000000 ] - [ -0.0014653100000000, -0.0048951600000000, -0.0053515800000000 ] - [ -0.0003359600000000, 0.0003562100000000, 0.0007899900000000 ] - [ 0.0007654800000000, 0.0021577800000000, 0.0029028800000000 ] - [ 0.0075512900000000, 0.0111295600000000, 0.0174282600000000 ] - [ -0.0003071300000000, -0.0011195900000000, -0.0001895200000000 ] - [ -0.0031432400000000, -0.0082307200000000, 0.0144320900000000 ] - [ 0.0001087000000000, 0.0004854600000000, -0.0006507500000000 ] - [ 0.0357167200000000, 0.0000000000000000, -0.3568571700000000 ] - [ 0.0002260300000000, 0.0000000000000000, -0.0010272500000000 ] - [ -0.0008127500000000, 0.0000000000000000, 0.0081811000000000 ] - [ -0.0001027500000000, 0.0000000000000000, 0.0004550800000000 ] - [ 0.0075512900000000, -0.0111295600000000, 0.0174282600000000 ] - [ -0.0003071300000000, 0.0011195900000000, -0.0001895200000000 ] - [ -0.0031432400000000, 0.0082307200000000, 0.0144320900000000 ] - [ 0.0001087000000000, -0.0004854600000000, -0.0006507500000000 ] - [ -0.0010062100000000, 0.0004916800000000, 0.0010866000000000 ] - [ -0.0003166300000000, -0.0004631100000000, 0.0004732200000000 ] - [ -0.0014218900000000, -0.0015513900000000, -0.0000477900000000 ] - [ -0.0002001300000000, -0.0001114800000000, 0.0004193800000000 ] - [ -0.0010986100000000, -0.0014966100000000, 0.0003317300000000 ] - [ -0.0010986100000000, 0.0014966100000000, 0.0003317300000000 ] - [ 0.0009385000000000, 0.0011945200000000, 0.0006582100000000 ] - [ 0.0009385000000000, -0.0011945200000000, 0.0006582100000000 ] - [ -0.0025191300000000, 0.0000000000000000, -0.0028400100000000 ] - [ -0.0002375200000000, 0.0000000000000000, -0.0001366300000000 ] - [ 0.0006559200000000, 0.0000000000000000, 0.0026691200000000 ] - [ 0.0000640000000000, 0.0000000000000000, 0.0006378400000000 ] - [ -0.0009363900000000, 0.0005740400000000, -0.0009207100000000 ] - [ -0.0009363900000000, -0.0005740400000000, -0.0009207100000000 ] - [ -0.0002781700000000, -0.0001435100000000, 0.0002668100000000 ] - [ -0.0002781700000000, 0.0001435100000000, 0.0002668100000000 ] - [ 0.0012013800000000, -0.0007801700000000, -0.0001604400000000 ] - [ 0.0012013800000000, 0.0007801700000000, -0.0001604400000000 ] - [ -0.0005950800000000, 0.0010584700000000, -0.0001755400000000 ] - [ -0.0005950800000000, -0.0010584700000000, -0.0001755400000000 ] - [ -0.0007670600000000, -0.0010784700000000, -0.0026428600000000 ] - [ -0.0007670600000000, 0.0010784700000000, -0.0026428600000000 ] - [ 0.0004189100000000, 0.0003299100000000, 0.0023478700000000 ] - [ 0.0004189100000000, -0.0003299100000000, 0.0023478700000000 ] - [ -0.0155551700000000, 0.0000000000000000, 0.0139456000000000 ] - [ -0.0000286400000000, 0.0000000000000000, -0.0005233900000000 ] - [ 0.0068529200000000, 0.0000000000000000, 0.0091642000000000 ] - [ 0.0005163000000000, 0.0000000000000000, -0.0003165300000000 ] - [ 0.0022756200000000, 0.0000000000000000, 0.0006561500000000 ] - [ 0.0002637200000000, 0.0000000000000000, 0.0005562500000000 ] - [ -0.0123176800000000, 0.0000000000000000, 0.0043717400000000 ] - [ 0.0002328200000000, 0.0000000000000000, 0.0002362800000000 ] - [ -0.0003547800000000, 0.0001073400000000, -0.0002611400000000 ] - [ -0.0001222800000000, 0.0012876600000000, -0.0023582000000000 ] - [ 0.0004837600000000, 0.0003341900000000, 0.0011092500000000 ] - [ 0.0003574500000000, -0.0003453900000000, 0.0023679600000000 ] - [ 0.0016444800000000, 0.0019139300000000, 0.0017735600000000 ] - [ 0.0016444800000000, -0.0019139300000000, 0.0017735600000000 ] - [ -0.0006251500000000, -0.0008751500000000, -0.0018819100000000 ] - [ -0.0006251500000000, 0.0008751500000000, -0.0018819100000000 ] - [ -0.0133649700000000, 0.0000000000000000, 0.2616988400000000 ] - [ 0.0003351000000000, 0.0000000000000000, 0.0009372700000000 ] - [ -0.0024996000000000, 0.0000000000000000, -0.0136029300000000 ] - [ -0.0007032000000000, 0.0000000000000000, -0.0006138600000000 ] - [ 0.0011826300000000, -0.0030026500000000, 0.0006979200000000 ] - [ 0.0011826300000000, 0.0030026500000000, 0.0006979200000000 ] - [ -0.0004842900000000, 0.0012230100000000, -0.0012114100000000 ] - [ -0.0004842900000000, -0.0012230100000000, -0.0012114100000000 ] - [ -0.0005957500000000, 0.0000000000000000, -0.0026098400000000 ] - [ -0.0001132300000000, 0.0000000000000000, -0.0006425000000000 ] - [ 0.0051613900000000, 0.0000000000000000, 0.0041303700000000 ] - [ -0.0000559500000000, 0.0000000000000000, 0.0002009900000000 ] - [ 0.0100770200000000, 0.0000000000000000, 0.0072568800000000 ] - [ 0.0006414100000000, 0.0000000000000000, 0.0004849100000000 ] - [ -0.0033209200000000, 0.0000000000000000, -0.0040896500000000 ] - [ -0.0000189800000000, 0.0000000000000000, -0.0004733200000000 ] - [ -0.0022111000000000, 0.0000000000000000, 0.0149494100000000 ] - [ 0.0000961100000000, 0.0000000000000000, 0.0009944900000000 ] - [ -0.0061770000000000, 0.0000000000000000, -0.0105461900000000 ] - [ -0.0001882400000000, 0.0000000000000000, -0.0011886300000000 ] - [ -0.0044397800000000, 0.0065595800000000, 0.0068137500000000 ] - [ -0.0044397800000000, -0.0065595800000000, 0.0068137500000000 ] - [ 0.0016707000000000, -0.0046578900000000, -0.0046160700000000 ] - [ 0.0016707000000000, 0.0046578900000000, -0.0046160700000000 ] - [ 0.0003220100000000, 0.0007402800000000, -0.0015447900000000 ] - [ 0.0003220100000000, -0.0007402800000000, -0.0015447900000000 ] - [ 0.0002528600000000, -0.0007541200000000, 0.0015476800000000 ] - [ 0.0002528600000000, 0.0007541200000000, 0.0015476800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008896600000000, 0.0018391900000000, 0.0033359200000000 ] - [ -0.0000488800000000, -0.0002290600000000, 0.0005558500000000 ] - [ 0.0025157300000000, -0.0028525300000000, -0.0036030800000000 ] - [ 0.0000159300000000, 0.0001408000000000, -0.0006035200000000 ] - [ -0.0000917600000000, 0.0002338500000000, -0.0010803400000000 ] - [ 0.0000768900000000, -0.0000371800000000, -0.0003619900000000 ] - [ -0.0001991300000000, -0.0008200000000000, 0.0012996200000000 ] - [ -0.0001198100000000, 0.0001262400000000, 0.0003175700000000 ] - [ -0.0008896600000000, -0.0018391900000000, 0.0033359200000000 ] - [ -0.0000488800000000, 0.0002290600000000, 0.0005558500000000 ] - [ 0.0025157300000000, 0.0028525300000000, -0.0036030800000000 ] - [ 0.0000159300000000, -0.0001408000000000, -0.0006035200000000 ] - [ -0.0000917600000000, -0.0002338500000000, -0.0010803400000000 ] - [ 0.0000768900000000, 0.0000371800000000, -0.0003619900000000 ] - [ -0.0001991300000000, 0.0008200000000000, 0.0012996200000000 ] - [ -0.0001198100000000, -0.0001262400000000, 0.0003175700000000 ] - [ 0.0019032600000000, -0.0055175000000000, 0.0044853400000000 ] - [ -0.0006288600000000, 0.0001783900000000, 0.0009013700000000 ] - [ -0.0004018800000000, 0.0015961300000000, -0.0037517400000000 ] - [ 0.0007059600000000, -0.0002262600000000, -0.0016300900000000 ] - [ 0.0006365000000000, 0.0010659200000000, -0.0002401300000000 ] - [ -0.0000645100000000, 0.0001140500000000, 0.0003783800000000 ] - [ 0.0010405200000000, -0.0009648000000000, 0.0008855200000000 ] - [ -0.0001740600000000, 0.0004645700000000, 0.0004221300000000 ] - [ 0.0004684100000000, 0.0006946000000000, 0.0032175100000000 ] - [ 0.0007171300000000, -0.0004576200000000, 0.0011053600000000 ] - [ 0.0000146000000000, -0.0009106100000000, -0.0015255500000000 ] - [ -0.0001017400000000, -0.0002489800000000, -0.0002661700000000 ] - [ -0.0006288600000000, -0.0001783900000000, 0.0009013700000000 ] - [ 0.0019032600000000, 0.0055175000000000, 0.0044853400000000 ] - [ 0.0007059600000000, 0.0002262600000000, -0.0016300900000000 ] - [ -0.0004018800000000, -0.0015961300000000, -0.0037517400000000 ] - [ -0.0080369900000000, -0.0119000200000000, -0.0185151400000000 ] - [ -0.0000654300000000, 0.0005435100000000, -0.0006463400000000 ] - [ 0.0026988300000000, 0.0075309800000000, -0.0151151400000000 ] - [ -0.0004799800000000, -0.0010491400000000, -0.0002006100000000 ] - [ -0.0364129700000000, 0.0000000000000000, 0.3745919100000000 ] - [ -0.0002609900000000, 0.0000000000000000, 0.0004982900000000 ] - [ 0.0007778400000000, 0.0000000000000000, -0.0086937500000000 ] - [ 0.0000592400000000, 0.0000000000000000, -0.0009847400000000 ] - [ -0.0080369900000000, 0.0119000200000000, -0.0185151400000000 ] - [ -0.0000654300000000, -0.0005435100000000, -0.0006463400000000 ] - [ 0.0026988300000000, -0.0075309800000000, -0.0151151400000000 ] - [ -0.0004799800000000, 0.0010491400000000, -0.0002006100000000 ] - [ 0.0006365000000000, -0.0010659200000000, -0.0002401300000000 ] - [ -0.0000645100000000, -0.0001140500000000, 0.0003783800000000 ] - [ 0.0010405200000000, 0.0009648000000000, 0.0008855200000000 ] - [ -0.0001740600000000, -0.0004645700000000, 0.0004221300000000 ] - [ 0.0011405300000000, 0.0015033000000000, 0.0002071800000000 ] - [ 0.0011405300000000, -0.0015033000000000, 0.0002071800000000 ] - [ -0.0008932400000000, -0.0011931500000000, -0.0001457600000000 ] - [ -0.0008932400000000, 0.0011931500000000, -0.0001457600000000 ] - [ 0.0024842800000000, 0.0000000000000000, 0.0033718600000000 ] - [ 0.0001952000000000, 0.0000000000000000, 0.0006652900000000 ] - [ -0.0007005100000000, 0.0000000000000000, -0.0021399000000000 ] - [ -0.0001112500000000, 0.0000000000000000, -0.0001168500000000 ] - [ 0.0004296400000000, -0.0005819900000000, 0.0001154100000000 ] - [ 0.0004296400000000, 0.0005819900000000, 0.0001154100000000 ] - [ -0.0002527200000000, 0.0001466800000000, -0.0010690200000000 ] - [ -0.0002527200000000, -0.0001466800000000, -0.0010690200000000 ] - [ -0.0011635200000000, 0.0007850600000000, -0.0003554300000000 ] - [ -0.0011635200000000, -0.0007850600000000, -0.0003554300000000 ] - [ 0.0006281800000000, -0.0010603100000000, -0.0003699200000000 ] - [ 0.0006281800000000, 0.0010603100000000, -0.0003699200000000 ] - [ 0.0002368600000000, 0.0010077400000000, 0.0034801300000000 ] - [ 0.0002368600000000, -0.0010077400000000, 0.0034801300000000 ] - [ -0.0009392900000000, -0.0003223100000000, -0.0015466200000000 ] - [ -0.0009392900000000, 0.0003223100000000, -0.0015466200000000 ] - [ 0.0163128800000000, 0.0000000000000000, -0.0149357300000000 ] - [ 0.0005570800000000, 0.0000000000000000, -0.0002714200000000 ] - [ -0.0062559600000000, 0.0000000000000000, -0.0099023900000000 ] - [ 0.0000046600000000, 0.0000000000000000, -0.0004884700000000 ] - [ -0.0017721900000000, 0.0000000000000000, 0.0001550200000000 ] - [ 0.0002505800000000, 0.0000000000000000, 0.0002512800000000 ] - [ 0.0128199200000000, 0.0000000000000000, -0.0035180900000000 ] - [ 0.0002919000000000, 0.0000000000000000, 0.0005627600000000 ] - [ 0.0007171300000000, 0.0004576200000000, 0.0011053600000000 ] - [ 0.0004684100000000, -0.0006946000000000, 0.0032175100000000 ] - [ -0.0001017400000000, 0.0002489800000000, -0.0002661700000000 ] - [ 0.0000146000000000, 0.0009106100000000, -0.0015255500000000 ] - [ -0.0013113900000000, -0.0019105600000000, -0.0021881500000000 ] - [ -0.0013113900000000, 0.0019105600000000, -0.0021881500000000 ] - [ 0.0009215000000000, 0.0008716200000000, 0.0015141400000000 ] - [ 0.0009215000000000, -0.0008716200000000, 0.0015141400000000 ] - [ 0.0142452600000000, 0.0000000000000000, -0.2796949800000000 ] - [ -0.0006481200000000, 0.0000000000000000, -0.0005756800000000 ] - [ 0.0021690800000000, 0.0000000000000000, 0.0139586900000000 ] - [ 0.0003905200000000, 0.0000000000000000, 0.0009977700000000 ] - [ -0.0008806100000000, 0.0030284300000000, -0.0002983200000000 ] - [ -0.0008806100000000, -0.0030284300000000, -0.0002983200000000 ] - [ 0.0008033300000000, -0.0012365800000000, 0.0015849200000000 ] - [ 0.0008033300000000, 0.0012365800000000, 0.0015849200000000 ] - [ 0.0002989200000000, 0.0000000000000000, 0.0022286400000000 ] - [ -0.0001944000000000, 0.0000000000000000, 0.0002597600000000 ] - [ -0.0054607900000000, 0.0000000000000000, -0.0044959000000000 ] - [ -0.0002477700000000, 0.0000000000000000, -0.0005744000000000 ] - [ -0.0097663100000000, 0.0000000000000000, -0.0072847700000000 ] - [ -0.0003052800000000, 0.0000000000000000, -0.0004628000000000 ] - [ 0.0036436500000000, 0.0000000000000000, 0.0041326900000000 ] - [ 0.0003546100000000, 0.0000000000000000, 0.0005199800000000 ] - [ 0.0018103700000000, 0.0000000000000000, -0.0147683300000000 ] - [ 0.0002303200000000, 0.0000000000000000, -0.0010182200000000 ] - [ 0.0065549000000000, 0.0000000000000000, 0.0105293500000000 ] - [ 0.0005238600000000, 0.0000000000000000, 0.0011438300000000 ] - [ 0.0040947000000000, -0.0065637300000000, -0.0069308700000000 ] - [ 0.0040947000000000, 0.0065637300000000, -0.0069308700000000 ] - [ -0.0019860800000000, 0.0046237500000000, 0.0045848800000000 ] - [ -0.0019860800000000, -0.0046237500000000, 0.0045848800000000 ] - [ -0.0006548800000000, -0.0007423000000000, 0.0015757000000000 ] - [ -0.0006548800000000, 0.0007423000000000, 0.0015757000000000 ] - [ -0.0005833400000000, 0.0007510000000000, -0.0014933500000000 ] - [ -0.0005833400000000, -0.0007510000000000, -0.0014933500000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005667400000000, -0.0000012900000000, -0.0000166100000000 ] - [ -0.0011870100000000, 0.0003936800000000, 0.0001360500000000 ] - [ -0.0008518500000000, 0.0000343800000000, -0.0001871900000000 ] - [ -0.0031227900000000, 0.0011610500000000, -0.0003670200000000 ] - [ 0.0009474500000000, -0.0000165200000000, -0.0000942400000000 ] - [ 0.0071421300000000, -0.0024491800000000, 0.0027403200000000 ] - [ 0.0007466700000000, 0.0000518200000000, -0.0001734800000000 ] - [ 0.0028262200000000, -0.0013805300000000, -0.0004666800000000 ] - [ -0.0011870100000000, -0.0003936800000000, 0.0001360500000000 ] - [ -0.0005667400000000, 0.0000012900000000, -0.0000166100000000 ] - [ -0.0031227900000000, -0.0011610500000000, -0.0003670200000000 ] - [ -0.0008518500000000, -0.0000343800000000, -0.0001871900000000 ] - [ 0.0071421300000000, 0.0024491800000000, 0.0027403200000000 ] - [ 0.0009474500000000, 0.0000165200000000, -0.0000942400000000 ] - [ 0.0028262200000000, 0.0013805300000000, -0.0004666800000000 ] - [ 0.0007466700000000, -0.0000518200000000, -0.0001734800000000 ] - [ 0.0312506900000000, -0.0193679100000000, 0.0007020100000000 ] - [ -0.0007312500000000, 0.0012120200000000, -0.0009314400000000 ] - [ 0.0001905200000000, -0.0015176500000000, 0.0000382000000000 ] - [ -0.0002324600000000, 0.0000760100000000, -0.0004336900000000 ] - [ -0.0016024700000000, 0.0014668700000000, 0.0019174100000000 ] - [ -0.0010515900000000, -0.0003980500000000, 0.0009901200000000 ] - [ -0.0029726400000000, 0.0121993400000000, -0.0068876600000000 ] - [ -0.0011355600000000, -0.0018011900000000, 0.0005015000000000 ] - [ 0.0087984600000000, 0.0054754100000000, 0.0061400500000000 ] - [ 0.0009986000000000, -0.0010512200000000, 0.0003726000000000 ] - [ 0.0004066600000000, 0.0003510200000000, -0.0013339800000000 ] - [ 0.0007507000000000, -0.0011489000000000, 0.0000994500000000 ] - [ 0.0312506900000000, 0.0193679100000000, 0.0007020100000000 ] - [ -0.0007312500000000, -0.0012120200000000, -0.0009314400000000 ] - [ 0.0001905200000000, 0.0015176500000000, 0.0000382000000000 ] - [ -0.0002324600000000, -0.0000760100000000, -0.0004336900000000 ] - [ 0.0004563500000000, -0.0009174900000000, -0.0006148400000000 ] - [ 0.0021602000000000, 0.0021549600000000, -0.0020996600000000 ] - [ 0.0013599000000000, -0.0012838300000000, 0.0009109300000000 ] - [ 0.0028715800000000, 0.0006338700000000, 0.0010559400000000 ] - [ 0.0034005500000000, -0.0011452000000000, -0.0009575600000000 ] - [ 0.0034005500000000, 0.0011452000000000, -0.0009575600000000 ] - [ 0.0012087200000000, -0.0001866900000000, -0.0002825400000000 ] - [ 0.0012087200000000, 0.0001866900000000, -0.0002825400000000 ] - [ 0.0021602000000000, -0.0021549600000000, -0.0020996600000000 ] - [ 0.0004563500000000, 0.0009174900000000, -0.0006148400000000 ] - [ 0.0028715800000000, -0.0006338700000000, 0.0010559400000000 ] - [ 0.0013599000000000, 0.0012838300000000, 0.0009109300000000 ] - [ -0.0010515900000000, 0.0003980500000000, 0.0009901200000000 ] - [ -0.0016024700000000, -0.0014668700000000, 0.0019174100000000 ] - [ -0.0011355600000000, 0.0018011900000000, 0.0005015000000000 ] - [ -0.0029726400000000, -0.0121993400000000, -0.0068876600000000 ] - [ 0.0017650600000000, 0.0000000000000000, 0.0022838700000000 ] - [ 0.0006121200000000, 0.0000000000000000, 0.0002795100000000 ] - [ 0.0147965700000000, 0.0000000000000000, -0.0122258300000000 ] - [ 0.0007117300000000, 0.0000000000000000, 0.0002425000000000 ] - [ -0.0034379700000000, 0.0029341800000000, 0.0007760900000000 ] - [ -0.0034379700000000, -0.0029341800000000, 0.0007760900000000 ] - [ -0.0015665200000000, 0.0003477400000000, -0.0004023500000000 ] - [ -0.0015665200000000, -0.0003477400000000, -0.0004023500000000 ] - [ -0.3515129800000000, 0.0000000000000000, -0.0599474300000000 ] - [ -0.0020113000000000, 0.0000000000000000, -0.0002844200000000 ] - [ -0.0037655000000000, 0.0000000000000000, -0.0003579500000000 ] - [ -0.0013482500000000, 0.0000000000000000, -0.0003509500000000 ] - [ -0.0002658500000000, 0.0000000000000000, -0.0068123900000000 ] - [ -0.0005823400000000, 0.0000000000000000, -0.0005305000000000 ] - [ 0.0083314000000000, 0.0000000000000000, 0.0156420900000000 ] - [ -0.0006497900000000, 0.0000000000000000, 0.0000203100000000 ] - [ 0.0088966600000000, 0.0000000000000000, 0.0013726700000000 ] - [ 0.0011271000000000, 0.0000000000000000, 0.0003929000000000 ] - [ 0.0051470500000000, 0.0000000000000000, -0.0009566500000000 ] - [ 0.0009720200000000, 0.0000000000000000, 0.0005866500000000 ] - [ 0.0030598800000000, 0.0005316900000000, 0.0000612500000000 ] - [ 0.0030598800000000, -0.0005316900000000, 0.0000612500000000 ] - [ 0.0030547300000000, 0.0008467500000000, -0.0006143700000000 ] - [ 0.0030547300000000, -0.0008467500000000, -0.0006143700000000 ] - [ -0.0017853500000000, -0.0006832800000000, -0.0002511300000000 ] - [ -0.0017853500000000, 0.0006832800000000, -0.0002511300000000 ] - [ -0.0048314100000000, -0.0010992900000000, 0.0014830400000000 ] - [ -0.0048314100000000, 0.0010992900000000, 0.0014830400000000 ] - [ 0.0087984600000000, -0.0054754100000000, 0.0061400500000000 ] - [ 0.0009986000000000, 0.0010512200000000, 0.0003726000000000 ] - [ 0.0004066600000000, -0.0003510200000000, -0.0013339800000000 ] - [ 0.0007507000000000, 0.0011489000000000, 0.0000994500000000 ] - [ -0.0106254000000000, 0.0000000000000000, -0.0049516500000000 ] - [ -0.0017827100000000, 0.0000000000000000, -0.0004039000000000 ] - [ -0.0023023900000000, 0.0000000000000000, 0.0096705600000000 ] - [ -0.0014989100000000, 0.0000000000000000, -0.0003073300000000 ] - [ -0.0042042800000000, 0.0013917900000000, 0.0014110700000000 ] - [ -0.0042042800000000, -0.0013917900000000, 0.0014110700000000 ] - [ -0.0038683500000000, 0.0005241400000000, -0.0002697400000000 ] - [ -0.0038683500000000, -0.0005241400000000, -0.0002697400000000 ] - [ 0.2147867400000000, 0.0000000000000000, 0.0755074900000000 ] - [ 0.0027704400000000, 0.0000000000000000, -0.0003269700000000 ] - [ 0.0032384500000000, 0.0000000000000000, 0.0030529900000000 ] - [ 0.0014870700000000, 0.0000000000000000, 0.0003133200000000 ] - [ 0.0029584900000000, -0.0006145100000000, -0.0000103900000000 ] - [ 0.0029584900000000, 0.0006145100000000, -0.0000103900000000 ] - [ 0.0083451100000000, -0.0051537900000000, -0.0009305600000000 ] - [ 0.0083451100000000, 0.0051537900000000, -0.0009305600000000 ] - [ 0.0001117600000000, -0.0055415800000000, -0.0031533200000000 ] - [ 0.0001117600000000, 0.0055415800000000, -0.0031533200000000 ] - [ -0.0014350500000000, -0.0037632600000000, 0.0024476900000000 ] - [ -0.0014350500000000, 0.0037632600000000, 0.0024476900000000 ] - [ -0.0024382400000000, 0.0103211500000000, -0.0058345300000000 ] - [ -0.0024382400000000, -0.0103211500000000, -0.0058345300000000 ] - [ 0.0002743200000000, 0.0019071300000000, 0.0005606700000000 ] - [ 0.0002743200000000, -0.0019071300000000, 0.0005606700000000 ] - [ -0.0120626800000000, 0.0000000000000000, 0.0091240100000000 ] - [ -0.0008831500000000, 0.0000000000000000, 0.0005185000000000 ] - [ -0.0091772300000000, 0.0000000000000000, -0.0049668000000000 ] - [ -0.0003896800000000, 0.0000000000000000, -0.0007865000000000 ] - [ 0.0023560600000000, 0.0000000000000000, -0.0017091900000000 ] - [ 0.0001922300000000, 0.0000000000000000, -0.0000442300000000 ] - [ 0.0390854500000000, 0.0000000000000000, -0.0156656500000000 ] - [ -0.0000143500000000, 0.0000000000000000, -0.0004418200000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005670400000000, 0.0000032500000000, 0.0000172800000000 ] - [ 0.0011905000000000, -0.0003972100000000, -0.0001354500000000 ] - [ 0.0008516500000000, -0.0000307400000000, 0.0001876000000000 ] - [ 0.0031416400000000, -0.0011762100000000, 0.0003677200000000 ] - [ -0.0009425200000000, 0.0000093700000000, 0.0000905700000000 ] - [ -0.0071027100000000, 0.0025222500000000, -0.0028160200000000 ] - [ -0.0007480200000000, -0.0000533400000000, 0.0001746800000000 ] - [ -0.0028389000000000, 0.0013945800000000, 0.0004781500000000 ] - [ 0.0011905000000000, 0.0003972100000000, -0.0001354500000000 ] - [ 0.0005670400000000, -0.0000032500000000, 0.0000172800000000 ] - [ 0.0031416400000000, 0.0011762100000000, 0.0003677200000000 ] - [ 0.0008516500000000, 0.0000307400000000, 0.0001876000000000 ] - [ -0.0071027100000000, -0.0025222500000000, -0.0028160200000000 ] - [ -0.0009425200000000, -0.0000093700000000, 0.0000905700000000 ] - [ -0.0028389000000000, -0.0013945800000000, 0.0004781500000000 ] - [ -0.0007480200000000, 0.0000533400000000, 0.0001746800000000 ] - [ -0.0305225300000000, 0.0185088700000000, -0.0015124000000000 ] - [ 0.0011092600000000, -0.0017916100000000, 0.0000891100000000 ] - [ 0.0001831700000000, 0.0009513000000000, -0.0008766100000000 ] - [ 0.0006164800000000, -0.0006602700000000, -0.0004046800000000 ] - [ 0.0012457700000000, -0.0008808400000000, -0.0010617900000000 ] - [ 0.0006731100000000, 0.0009738500000000, -0.0001486100000000 ] - [ 0.0026976400000000, -0.0116973900000000, 0.0077403300000000 ] - [ 0.0007605700000000, 0.0023853700000000, 0.0003250800000000 ] - [ -0.0085120000000000, -0.0061490000000000, -0.0053830300000000 ] - [ -0.0006058200000000, 0.0004709700000000, 0.0004702400000000 ] - [ -0.0000154100000000, -0.0009378300000000, 0.0021953200000000 ] - [ -0.0003619300000000, 0.0005689500000000, 0.0007459200000000 ] - [ -0.0305225300000000, -0.0185088700000000, -0.0015124000000000 ] - [ 0.0011092600000000, 0.0017916100000000, 0.0000891100000000 ] - [ 0.0001831700000000, -0.0009513000000000, -0.0008766100000000 ] - [ 0.0006164800000000, 0.0006602700000000, -0.0004046800000000 ] - [ -0.0008485800000000, 0.0003352100000000, -0.0002311000000000 ] - [ -0.0025553700000000, -0.0027370100000000, 0.0012510000000000 ] - [ -0.0017500800000000, 0.0007000900000000, -0.0017486300000000 ] - [ -0.0032741700000000, -0.0012223600000000, -0.0018917800000000 ] - [ -0.0034560200000000, 0.0011394900000000, 0.0004339700000000 ] - [ -0.0034560200000000, -0.0011394900000000, 0.0004339700000000 ] - [ -0.0012685300000000, 0.0001894400000000, -0.0002340400000000 ] - [ -0.0012685300000000, -0.0001894400000000, -0.0002340400000000 ] - [ -0.0025553700000000, 0.0027370100000000, 0.0012510000000000 ] - [ -0.0008485800000000, -0.0003352100000000, -0.0002311000000000 ] - [ -0.0032741700000000, 0.0012223600000000, -0.0018917800000000 ] - [ -0.0017500800000000, -0.0007000900000000, -0.0017486300000000 ] - [ 0.0006731100000000, -0.0009738500000000, -0.0001486100000000 ] - [ 0.0012457700000000, 0.0008808400000000, -0.0010617900000000 ] - [ 0.0007605700000000, -0.0023853700000000, 0.0003250800000000 ] - [ 0.0026976400000000, 0.0116973900000000, 0.0077403300000000 ] - [ -0.0017120500000000, 0.0000000000000000, -0.0017873200000000 ] - [ -0.0005568600000000, 0.0000000000000000, 0.0002382700000000 ] - [ -0.0149592900000000, 0.0000000000000000, 0.0128919000000000 ] - [ -0.0006580600000000, 0.0000000000000000, 0.0002779600000000 ] - [ 0.0034476000000000, -0.0028543900000000, -0.0002511300000000 ] - [ 0.0034476000000000, 0.0028543900000000, -0.0002511300000000 ] - [ 0.0015226800000000, -0.0003461200000000, 0.0009339100000000 ] - [ 0.0015226800000000, 0.0003461200000000, 0.0009339100000000 ] - [ 0.3401613600000000, 0.0000000000000000, 0.0508846100000000 ] - [ 0.0014727200000000, 0.0000000000000000, -0.0005188000000000 ] - [ 0.0032355000000000, 0.0000000000000000, -0.0004365700000000 ] - [ 0.0008141600000000, 0.0000000000000000, -0.0004469200000000 ] - [ 0.0002598400000000, 0.0000000000000000, 0.0063202900000000 ] - [ 0.0006281600000000, 0.0000000000000000, 0.0000066000000000 ] - [ -0.0084151200000000, 0.0000000000000000, -0.0161990500000000 ] - [ 0.0006943500000000, 0.0000000000000000, -0.0005430700000000 ] - [ -0.0094791200000000, 0.0000000000000000, -0.0005898700000000 ] - [ -0.0016637800000000, 0.0000000000000000, 0.0004043200000000 ] - [ -0.0057289200000000, 0.0000000000000000, 0.0017747400000000 ] - [ -0.0015194700000000, 0.0000000000000000, 0.0002122400000000 ] - [ -0.0025171300000000, -0.0005369700000000, -0.0008645300000000 ] - [ -0.0025171300000000, 0.0005369700000000, -0.0008645300000000 ] - [ -0.0025230100000000, -0.0008555700000000, -0.0001767900000000 ] - [ -0.0025230100000000, 0.0008555700000000, -0.0001767900000000 ] - [ 0.0023160800000000, 0.0006965200000000, 0.0010640100000000 ] - [ 0.0023160800000000, -0.0006965200000000, 0.0010640100000000 ] - [ 0.0053636300000000, 0.0011108000000000, -0.0006927100000000 ] - [ 0.0053636300000000, -0.0011108000000000, -0.0006927100000000 ] - [ -0.0085120000000000, 0.0061490000000000, -0.0053830300000000 ] - [ -0.0006058200000000, -0.0004709700000000, 0.0004702400000000 ] - [ -0.0000154100000000, 0.0009378300000000, 0.0021953200000000 ] - [ -0.0003619300000000, -0.0005689500000000, 0.0007459200000000 ] - [ 0.0109964700000000, 0.0000000000000000, 0.0046397600000000 ] - [ 0.0020941400000000, 0.0000000000000000, 0.0000269600000000 ] - [ 0.0026166700000000, 0.0000000000000000, -0.0101577200000000 ] - [ 0.0018093300000000, 0.0000000000000000, -0.0000689100000000 ] - [ 0.0039062600000000, -0.0013843600000000, -0.0010271300000000 ] - [ 0.0039062600000000, 0.0013843600000000, -0.0010271300000000 ] - [ 0.0035699800000000, -0.0005237300000000, 0.0006411400000000 ] - [ 0.0035699800000000, 0.0005237300000000, 0.0006411400000000 ] - [ -0.2013665000000000, 0.0000000000000000, -0.0686614600000000 ] - [ -0.0024462700000000, 0.0000000000000000, 0.0006999500000000 ] - [ -0.0029353400000000, 0.0000000000000000, -0.0027100600000000 ] - [ -0.0011748900000000, 0.0000000000000000, 0.0000570700000000 ] - [ -0.0032773800000000, 0.0005975700000000, -0.0003813000000000 ] - [ -0.0032773800000000, -0.0005975700000000, -0.0003813000000000 ] - [ -0.0087046100000000, 0.0051150400000000, 0.0006480000000000 ] - [ -0.0087046100000000, -0.0051150400000000, 0.0006480000000000 ] - [ 0.0001479600000000, 0.0055807900000000, 0.0032137900000000 ] - [ 0.0001479600000000, -0.0055807900000000, 0.0032137900000000 ] - [ 0.0017630900000000, 0.0037851200000000, -0.0024121100000000 ] - [ 0.0017630900000000, -0.0037851200000000, -0.0024121100000000 ] - [ 0.0028013400000000, -0.0103241800000000, 0.0057697800000000 ] - [ 0.0028013400000000, 0.0103241800000000, 0.0057697800000000 ] - [ 0.0000884700000000, -0.0019207200000000, -0.0006106800000000 ] - [ 0.0000884700000000, 0.0019207200000000, -0.0006106800000000 ] - [ 0.0117805900000000, 0.0000000000000000, -0.0091404700000000 ] - [ 0.0005530000000000, 0.0000000000000000, -0.0005674100000000 ] - [ 0.0089327600000000, 0.0000000000000000, 0.0049417500000000 ] - [ 0.0000656000000000, 0.0000000000000000, 0.0007353000000000 ] - [ -0.0027428000000000, 0.0000000000000000, 0.0017373500000000 ] - [ -0.0005442900000000, 0.0000000000000000, 0.0000930000000000 ] - [ -0.0421520900000000, 0.0000000000000000, 0.0174369700000000 ] - [ -0.0003382900000000, 0.0000000000000000, 0.0004944600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000334000000000, -0.0003135900000000, -0.0000533000000000 ] - [ 0.0000296900000000, 0.0003195200000000, 0.0000707700000000 ] - [ 0.0000146300000000, -0.0004528900000000, 0.0000646200000000 ] - [ -0.0000439300000000, 0.0004302300000000, -0.0001627700000000 ] - [ 0.0005271200000000, -0.0012875000000000, -0.0006137100000000 ] - [ -0.0004728400000000, 0.0021166100000000, 0.0037477100000000 ] - [ 0.0001014500000000, -0.0007387600000000, 0.0003813200000000 ] - [ -0.0005824700000000, 0.0006961100000000, -0.0009637000000000 ] - [ -0.0000286300000000, 0.0003184900000000, -0.0000689400000000 ] - [ 0.0000341300000000, -0.0003128100000000, 0.0000539500000000 ] - [ 0.0000427000000000, 0.0004271600000000, 0.0001605100000000 ] - [ -0.0000131800000000, -0.0004518100000000, -0.0000655200000000 ] - [ 0.0005406300000000, 0.0019213800000000, -0.0039314700000000 ] - [ -0.0005324800000000, -0.0012910900000000, 0.0006185000000000 ] - [ 0.0005779700000000, 0.0006847100000000, 0.0009663000000000 ] - [ -0.0001020100000000, -0.0007388600000000, -0.0003830800000000 ] - [ -0.0214610100000000, 0.0013847000000000, 0.0000297800000000 ] - [ 0.0002161900000000, 0.0019033000000000, -0.0007942100000000 ] - [ 0.0002283500000000, -0.0011778900000000, -0.0003162300000000 ] - [ 0.0002408500000000, 0.0005564800000000, -0.0004871900000000 ] - [ 0.0006081000000000, -0.0002142100000000, 0.0022346200000000 ] - [ -0.0005164000000000, 0.0015869500000000, -0.0003993800000000 ] - [ 0.0055519800000000, 0.0039013500000000, -0.0065161700000000 ] - [ -0.0010282600000000, 0.0026799300000000, 0.0012729100000000 ] - [ 0.0024243500000000, -0.0023125800000000, 0.0005045400000000 ] - [ -0.0005342900000000, 0.0015773000000000, 0.0005553500000000 ] - [ 0.0006310500000000, -0.0015964200000000, -0.0000056200000000 ] - [ -0.0001569400000000, 0.0012608600000000, 0.0007946700000000 ] - [ 0.0219869400000000, 0.0019411800000000, -0.0009019100000000 ] - [ 0.0001781700000000, 0.0024994400000000, -0.0000463600000000 ] - [ 0.0001575800000000, -0.0006020200000000, -0.0005302100000000 ] - [ 0.0001504200000000, 0.0011504300000000, -0.0003539900000000 ] - [ -0.0000203100000000, 0.0003554800000000, -0.0003151700000000 ] - [ -0.0001795600000000, -0.0012238000000000, -0.0007975500000000 ] - [ -0.0004977300000000, 0.0006788000000000, -0.0011306200000000 ] - [ 0.0000905600000000, -0.0010108000000000, 0.0005765100000000 ] - [ -0.0010351700000000, 0.0006815600000000, 0.0003082300000000 ] - [ 0.0009824000000000, 0.0006761500000000, -0.0008486000000000 ] - [ -0.0000206600000000, 0.0000449800000000, -0.0004155500000000 ] - [ -0.0000327300000000, 0.0000387600000000, -0.0001294000000000 ] - [ -0.0002104400000000, -0.0006275600000000, -0.0000418200000000 ] - [ -0.0003706700000000, 0.0009437100000000, -0.0005268700000000 ] - [ -0.0004814100000000, -0.0004083400000000, -0.0014149300000000 ] - [ 0.0001085600000000, 0.0012631700000000, 0.0002882500000000 ] - [ 0.0001269000000000, 0.0009991500000000, 0.0012353300000000 ] - [ -0.0009960400000000, -0.0008094900000000, -0.0014030300000000 ] - [ 0.0006373800000000, 0.0020943500000000, -0.0004238200000000 ] - [ -0.0060013500000000, 0.0033065600000000, 0.0074294100000000 ] - [ 0.0000257500000000, -0.0009150600000000, 0.0002743200000000 ] - [ 0.0000253900000000, 0.0006708200000000, 0.0002683700000000 ] - [ 0.0000414400000000, -0.0003181600000000, 0.0002506900000000 ] - [ 0.0000253100000000, 0.0007303300000000, 0.0002722400000000 ] - [ 0.0033523200000000, 0.0094106000000000, 0.0013015400000000 ] - [ -0.0034572800000000, 0.0095634200000000, -0.0007854200000000 ] - [ -0.0001363500000000, 0.0002224800000000, -0.0000536200000000 ] - [ 0.0000836700000000, 0.0002181900000000, 0.0005956400000000 ] - [ 0.0001226600000000, -0.0595273700000000, 0.0001618700000000 ] - [ -0.0002681300000000, 0.0021497500000000, -0.0003912800000000 ] - [ -0.0002704000000000, -0.0008614300000000, -0.0003962800000000 ] - [ -0.0002677600000000, 0.0007284200000000, -0.0003930200000000 ] - [ 0.0000201500000000, -0.0022160700000000, -0.0002597300000000 ] - [ 0.0000267000000000, 0.0007470000000000, -0.0002730200000000 ] - [ -0.0000160100000000, -0.0069673000000000, -0.0003000100000000 ] - [ 0.0000266300000000, 0.0011239400000000, -0.0002691800000000 ] - [ -0.0002670300000000, -0.0014819800000000, 0.0003926700000000 ] - [ -0.0002719600000000, 0.0008240600000000, 0.0003934300000000 ] - [ -0.0002756100000000, -0.0006707400000000, 0.0003873600000000 ] - [ -0.0002754800000000, 0.0005577500000000, 0.0003938100000000 ] - [ 0.0011233400000000, 0.0000972500000000, 0.0001000500000000 ] - [ -0.0005828200000000, 0.0000917200000000, -0.0008875100000000 ] - [ 0.0008022300000000, 0.0000975000000000, -0.0005132400000000 ] - [ -0.0002672200000000, 0.0000905500000000, -0.0002733700000000 ] - [ -0.0004187000000000, 0.0005748700000000, 0.0016697900000000 ] - [ 0.0009626800000000, 0.0005736500000000, -0.0008922300000000 ] - [ -0.0008284100000000, 0.0013414300000000, -0.0010958300000000 ] - [ 0.0013848900000000, 0.0013450800000000, 0.0018935000000000 ] - [ -0.0020358100000000, -0.0017426500000000, 0.0003483500000000 ] - [ 0.0009172600000000, 0.0021684000000000, 0.0002858700000000 ] - [ -0.0002512200000000, -0.0010168700000000, 0.0008399300000000 ] - [ 0.0005449500000000, 0.0018546100000000, 0.0000453600000000 ] - [ 0.0001486000000000, 0.0034728800000000, -0.0002005100000000 ] - [ 0.0001526500000000, -0.0019933500000000, -0.0001945200000000 ] - [ 0.0001586200000000, 0.0018663600000000, -0.0001831100000000 ] - [ 0.0001534900000000, -0.0014682700000000, -0.0001986600000000 ] - [ -0.0003776300000000, -0.0003135400000000, -0.0009403400000000 ] - [ 0.0000788200000000, -0.0003083500000000, 0.0013308900000000 ] - [ -0.0002664900000000, -0.0001114200000000, 0.0006350700000000 ] - [ -0.0000311900000000, -0.0001009500000000, -0.0002410100000000 ] - [ -0.0004858800000000, 0.0353245500000000, -0.0000687900000000 ] - [ 0.0001457900000000, -0.0028236100000000, 0.0001953900000000 ] - [ 0.0001492300000000, 0.0010535100000000, 0.0001967800000000 ] - [ 0.0001483100000000, -0.0012239300000000, 0.0001978100000000 ] - [ -0.0001931700000000, -0.0006537700000000, -0.0008540100000000 ] - [ -0.0001089900000000, -0.0006502600000000, 0.0004689800000000 ] - [ -0.0010689400000000, -0.0072122800000000, 0.0057695500000000 ] - [ 0.0007923000000000, -0.0072472300000000, -0.0062262800000000 ] - [ -0.0041731100000000, -0.0011263100000000, -0.0023775800000000 ] - [ 0.0045364700000000, -0.0011072400000000, 0.0024309800000000 ] - [ -0.0016238200000000, -0.0015755700000000, 0.0019106800000000 ] - [ 0.0019647800000000, -0.0015679800000000, -0.0018651100000000 ] - [ 0.0031107700000000, -0.0044868100000000, 0.0021919900000000 ] - [ -0.0027854900000000, -0.0044642000000000, -0.0022298300000000 ] - [ 0.0007895400000000, -0.0000684400000000, -0.0006390800000000 ] - [ -0.0004527600000000, -0.0000547800000000, 0.0005990600000000 ] - [ -0.0001596600000000, 0.0080815700000000, -0.0000267300000000 ] - [ -0.0001692900000000, -0.0019683800000000, -0.0000205200000000 ] - [ -0.0001478400000000, 0.0017983500000000, -0.0000112300000000 ] - [ -0.0001680300000000, -0.0017851800000000, -0.0000212000000000 ] - [ -0.0001664700000000, 0.0033025500000000, 0.0000242500000000 ] - [ -0.0001701900000000, -0.0023490800000000, 0.0000240300000000 ] - [ -0.0000454000000000, 0.0113911500000000, -0.0000379100000000 ] - [ -0.0001664100000000, -0.0039625600000000, 0.0000177300000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000326000000000, -0.0000298000000000, -0.0002365300000000 ] - [ 0.0000281700000000, -0.0001750100000000, -0.0005658300000000 ] - [ 0.0000570300000000, 0.0000844000000000, 0.0002787700000000 ] - [ 0.0002828600000000, -0.0002245400000000, 0.0008072700000000 ] - [ 0.0000732700000000, -0.0003784400000000, 0.0000937900000000 ] - [ 0.0016253400000000, 0.0057450200000000, -0.0003923200000000 ] - [ -0.0000567700000000, 0.0001769000000000, -0.0003094600000000 ] - [ 0.0001687600000000, -0.0014463600000000, -0.0022067200000000 ] - [ 0.0000281700000000, 0.0001750100000000, -0.0005658300000000 ] - [ 0.0000326000000000, 0.0000298000000000, -0.0002365300000000 ] - [ 0.0002828600000000, 0.0002245400000000, 0.0008072700000000 ] - [ 0.0000570300000000, -0.0000844000000000, 0.0002787700000000 ] - [ 0.0016253400000000, -0.0057450200000000, -0.0003923200000000 ] - [ 0.0000732700000000, 0.0003784400000000, 0.0000937900000000 ] - [ 0.0001687600000000, 0.0014463600000000, -0.0022067200000000 ] - [ -0.0000567700000000, -0.0001769000000000, -0.0003094600000000 ] - [ -0.0055009600000000, 0.0038206500000000, -0.0079958600000000 ] - [ 0.0002349500000000, -0.0003027000000000, -0.0007497400000000 ] - [ -0.0003205300000000, -0.0004021400000000, 0.0030211000000000 ] - [ 0.0000539700000000, -0.0004379800000000, -0.0000311900000000 ] - [ 0.0012249700000000, 0.0025794700000000, 0.0031806500000000 ] - [ -0.0000012200000000, -0.0007317300000000, 0.0007127500000000 ] - [ -0.0041693500000000, -0.0086998200000000, 0.0048117600000000 ] - [ 0.0000117300000000, 0.0018969000000000, -0.0003234200000000 ] - [ 0.0010977100000000, -0.0010313700000000, -0.0024588200000000 ] - [ 0.0003002400000000, -0.0006991300000000, 0.0000100600000000 ] - [ 0.0007307700000000, -0.0003244100000000, 0.0019677000000000 ] - [ 0.0001430800000000, 0.0003944500000000, 0.0009679500000000 ] - [ -0.0055009600000000, -0.0038206500000000, -0.0079958600000000 ] - [ 0.0002349500000000, 0.0003027000000000, -0.0007497400000000 ] - [ -0.0003205300000000, 0.0004021400000000, 0.0030211000000000 ] - [ 0.0000539700000000, 0.0004379800000000, -0.0000311900000000 ] - [ -0.0002306900000000, -0.0000607500000000, -0.0003762600000000 ] - [ -0.0007718300000000, -0.0010337900000000, -0.0002138000000000 ] - [ -0.0004676300000000, -0.0006686000000000, -0.0006120500000000 ] - [ 0.0002976600000000, 0.0011457400000000, -0.0009436200000000 ] - [ -0.0000623400000000, 0.0001663100000000, -0.0007799800000000 ] - [ -0.0000623400000000, -0.0001663100000000, -0.0007799800000000 ] - [ -0.0003931700000000, -0.0001950900000000, 0.0004043900000000 ] - [ -0.0003931700000000, 0.0001950900000000, 0.0004043900000000 ] - [ -0.0007718300000000, 0.0010337900000000, -0.0002138000000000 ] - [ -0.0002306900000000, 0.0000607500000000, -0.0003762600000000 ] - [ 0.0002976600000000, -0.0011457400000000, -0.0009436200000000 ] - [ -0.0004676300000000, 0.0006686000000000, -0.0006120500000000 ] - [ -0.0000012200000000, 0.0007317300000000, 0.0007127500000000 ] - [ 0.0012249700000000, -0.0025794700000000, 0.0031806500000000 ] - [ 0.0000117300000000, -0.0018969000000000, -0.0003234200000000 ] - [ -0.0041693500000000, 0.0086998200000000, 0.0048117600000000 ] - [ 0.0005409100000000, 0.0000000000000000, 0.0005187200000000 ] - [ 0.0000733200000000, 0.0000000000000000, 0.0004144800000000 ] - [ -0.0033817500000000, 0.0000000000000000, 0.0042031500000000 ] - [ -0.0000377600000000, 0.0000000000000000, 0.0000998800000000 ] - [ 0.0008935600000000, 0.0026962600000000, -0.0027878100000000 ] - [ 0.0008935600000000, -0.0026962600000000, -0.0027878100000000 ] - [ 0.0003575300000000, -0.0000042900000000, 0.0022091600000000 ] - [ 0.0003575300000000, 0.0000042900000000, 0.0022091600000000 ] - [ -0.0562178200000000, 0.0000000000000000, -0.1109051200000000 ] - [ -0.0001474000000000, 0.0000000000000000, -0.0008622000000000 ] - [ -0.0002329500000000, 0.0000000000000000, 0.0025721200000000 ] - [ -0.0002159400000000, 0.0000000000000000, -0.0000818300000000 ] - [ -0.0072181700000000, 0.0000000000000000, 0.0092307900000000 ] - [ -0.0001012300000000, 0.0000000000000000, -0.0001785400000000 ] - [ 0.0210812000000000, 0.0000000000000000, 0.0142850100000000 ] - [ 0.0001378800000000, 0.0000000000000000, -0.0003923100000000 ] - [ -0.0012553200000000, 0.0000000000000000, -0.0002717500000000 ] - [ -0.0002617900000000, 0.0000000000000000, 0.0002703100000000 ] - [ 0.0011033000000000, 0.0000000000000000, 0.0019056000000000 ] - [ -0.0004610300000000, 0.0000000000000000, 0.0005017800000000 ] - [ 0.0004881400000000, 0.0001209000000000, -0.0003371600000000 ] - [ 0.0004881400000000, -0.0001209000000000, -0.0003371600000000 ] - [ -0.0002004500000000, -0.0004945400000000, -0.0003385500000000 ] - [ -0.0002004500000000, 0.0004945400000000, -0.0003385500000000 ] - [ -0.0003889000000000, 0.0012776000000000, 0.0018093900000000 ] - [ -0.0003889000000000, -0.0012776000000000, 0.0018093900000000 ] - [ 0.0013609500000000, -0.0014946400000000, -0.0006435300000000 ] - [ 0.0013609500000000, 0.0014946400000000, -0.0006435300000000 ] - [ 0.0010977100000000, 0.0010313700000000, -0.0024588200000000 ] - [ 0.0003002400000000, 0.0006991300000000, 0.0000100600000000 ] - [ 0.0007307700000000, 0.0003244100000000, 0.0019677000000000 ] - [ 0.0001430800000000, -0.0003944500000000, 0.0009679500000000 ] - [ -0.0003930900000000, 0.0000000000000000, 0.0004316100000000 ] - [ 0.0000775500000000, 0.0000000000000000, -0.0001826300000000 ] - [ -0.0005165300000000, 0.0000000000000000, -0.0029004700000000 ] - [ 0.0004642700000000, 0.0000000000000000, -0.0001713000000000 ] - [ 0.0000168000000000, -0.0005023100000000, 0.0005502800000000 ] - [ 0.0000168000000000, 0.0005023100000000, 0.0005502800000000 ] - [ 0.0001607200000000, 0.0009630900000000, -0.0005045400000000 ] - [ 0.0001607200000000, -0.0009630900000000, -0.0005045400000000 ] - [ 0.0854660800000000, 0.0000000000000000, 0.0731250400000000 ] - [ 0.0000373900000000, 0.0000000000000000, 0.0008478100000000 ] - [ -0.0001036400000000, 0.0000000000000000, -0.0080057200000000 ] - [ 0.0002210800000000, 0.0000000000000000, -0.0002897400000000 ] - [ 0.0002268100000000, -0.0020869900000000, -0.0026659800000000 ] - [ 0.0002268100000000, 0.0020869900000000, -0.0026659800000000 ] - [ -0.0016562300000000, 0.0048766900000000, 0.0052486700000000 ] - [ -0.0016562300000000, -0.0048766900000000, 0.0052486700000000 ] - [ -0.0019608600000000, -0.0015937000000000, 0.0008056800000000 ] - [ -0.0019608600000000, 0.0015937000000000, 0.0008056800000000 ] - [ 0.0010155500000000, 0.0023439500000000, -0.0024645400000000 ] - [ 0.0010155500000000, -0.0023439500000000, -0.0024645400000000 ] - [ -0.0002433100000000, -0.0002526200000000, 0.0024242500000000 ] - [ -0.0002433100000000, 0.0002526200000000, 0.0024242500000000 ] - [ 0.0011429200000000, -0.0002778800000000, -0.0014915800000000 ] - [ 0.0011429200000000, 0.0002778800000000, -0.0014915800000000 ] - [ 0.0048469900000000, 0.0000000000000000, 0.0013461000000000 ] - [ -0.0000632300000000, 0.0000000000000000, 0.0001967600000000 ] - [ -0.0059732100000000, 0.0000000000000000, -0.0042569100000000 ] - [ 0.0000576200000000, 0.0000000000000000, -0.0003545600000000 ] - [ -0.0027366400000000, 0.0000000000000000, -0.0047370300000000 ] - [ -0.0007620300000000, 0.0000000000000000, -0.0010083000000000 ] - [ -0.0252245600000000, 0.0000000000000000, 0.0236363100000000 ] - [ -0.0000071500000000, 0.0000000000000000, 0.0012642900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000314800000000, 0.0000303600000000, 0.0002359300000000 ] - [ -0.0000255900000000, 0.0001727300000000, 0.0005642900000000 ] - [ -0.0000550900000000, -0.0000848600000000, -0.0002772300000000 ] - [ -0.0002768500000000, 0.0002244000000000, -0.0008047700000000 ] - [ -0.0000730800000000, 0.0003776600000000, -0.0000989000000000 ] - [ -0.0015652900000000, -0.0055557500000000, 0.0001837100000000 ] - [ 0.0000551500000000, -0.0001764400000000, 0.0003120200000000 ] - [ -0.0001700500000000, 0.0014392400000000, 0.0022058000000000 ] - [ -0.0000255900000000, -0.0001727300000000, 0.0005642900000000 ] - [ -0.0000314800000000, -0.0000303600000000, 0.0002359300000000 ] - [ -0.0002768500000000, -0.0002244000000000, -0.0008047700000000 ] - [ -0.0000550900000000, 0.0000848600000000, -0.0002772300000000 ] - [ -0.0015652900000000, 0.0055557500000000, 0.0001837100000000 ] - [ -0.0000730800000000, -0.0003776600000000, -0.0000989000000000 ] - [ -0.0001700500000000, -0.0014392400000000, 0.0022058000000000 ] - [ 0.0000551500000000, 0.0001764400000000, 0.0003120200000000 ] - [ 0.0057160800000000, -0.0043277300000000, 0.0071520800000000 ] - [ 0.0001478600000000, -0.0002843200000000, -0.0000891700000000 ] - [ 0.0007008100000000, -0.0001815800000000, -0.0038659600000000 ] - [ 0.0003289500000000, -0.0001402700000000, -0.0008115500000000 ] - [ -0.0016101600000000, -0.0020285500000000, -0.0023559700000000 ] - [ -0.0003809700000000, 0.0013164300000000, 0.0001331600000000 ] - [ 0.0037432300000000, 0.0092054900000000, -0.0039425400000000 ] - [ -0.0003841700000000, -0.0013152500000000, 0.0011587000000000 ] - [ -0.0007288800000000, 0.0004452800000000, 0.0032953800000000 ] - [ 0.0000809200000000, 0.0001199400000000, 0.0008328300000000 ] - [ -0.0003587000000000, -0.0002502200000000, -0.0011321400000000 ] - [ 0.0002355200000000, -0.0009726500000000, -0.0001256300000000 ] - [ 0.0057160800000000, 0.0043277300000000, 0.0071520800000000 ] - [ 0.0001478600000000, 0.0002843200000000, -0.0000891700000000 ] - [ 0.0007008100000000, 0.0001815800000000, -0.0038659600000000 ] - [ 0.0003289500000000, 0.0001402700000000, -0.0008115500000000 ] - [ -0.0001494300000000, -0.0005182600000000, -0.0004625600000000 ] - [ 0.0003908700000000, 0.0004476100000000, -0.0006147400000000 ] - [ 0.0000799600000000, 0.0000928700000000, -0.0002371600000000 ] - [ -0.0006757300000000, -0.0017144500000000, 0.0000900700000000 ] - [ 0.0000062900000000, -0.0001575000000000, 0.0002579000000000 ] - [ 0.0000062900000000, 0.0001575000000000, 0.0002579000000000 ] - [ 0.0003470400000000, 0.0001970000000000, -0.0009316100000000 ] - [ 0.0003470400000000, -0.0001970000000000, -0.0009316100000000 ] - [ 0.0003908700000000, -0.0004476100000000, -0.0006147400000000 ] - [ -0.0001494300000000, 0.0005182600000000, -0.0004625600000000 ] - [ -0.0006757300000000, 0.0017144500000000, 0.0000900700000000 ] - [ 0.0000799600000000, -0.0000928700000000, -0.0002371600000000 ] - [ -0.0003809700000000, -0.0013164300000000, 0.0001331600000000 ] - [ -0.0016101600000000, 0.0020285500000000, -0.0023559700000000 ] - [ -0.0003841700000000, 0.0013152500000000, 0.0011587000000000 ] - [ 0.0037432300000000, -0.0092054900000000, -0.0039425400000000 ] - [ -0.0005060400000000, 0.0000000000000000, 0.0000165400000000 ] - [ -0.0000285300000000, 0.0000000000000000, 0.0001100800000000 ] - [ 0.0034344800000000, 0.0000000000000000, -0.0036891600000000 ] - [ 0.0000826500000000, 0.0000000000000000, 0.0004243700000000 ] - [ -0.0009163800000000, -0.0026652900000000, 0.0033323800000000 ] - [ -0.0009163800000000, 0.0026652900000000, 0.0033323800000000 ] - [ -0.0004019300000000, 0.0000009900000000, -0.0016859400000000 ] - [ -0.0004019300000000, -0.0000009900000000, -0.0016859400000000 ] - [ 0.0545099500000000, 0.0000000000000000, 0.1105482400000000 ] - [ -0.0003753300000000, 0.0000000000000000, 0.0000625000000000 ] - [ -0.0003041700000000, 0.0000000000000000, -0.0033728600000000 ] - [ -0.0003073600000000, 0.0000000000000000, -0.0007159300000000 ] - [ 0.0073687100000000, 0.0000000000000000, -0.0098346700000000 ] - [ 0.0001467300000000, 0.0000000000000000, -0.0003475300000000 ] - [ -0.0207470400000000, 0.0000000000000000, -0.0145952200000000 ] - [ -0.0000945700000000, 0.0000000000000000, -0.0001383500000000 ] - [ 0.0007120100000000, 0.0000000000000000, 0.0010703100000000 ] - [ -0.0002667800000000, 0.0000000000000000, 0.0005295400000000 ] - [ -0.0016223100000000, 0.0000000000000000, -0.0011092900000000 ] - [ -0.0000799100000000, 0.0000000000000000, 0.0002957500000000 ] - [ 0.0000423200000000, -0.0001189600000000, -0.0004571800000000 ] - [ 0.0000423200000000, 0.0001189600000000, -0.0004571800000000 ] - [ 0.0007212200000000, 0.0004950200000000, -0.0004607000000000 ] - [ 0.0007212200000000, -0.0004950200000000, -0.0004607000000000 ] - [ 0.0009213200000000, -0.0012847500000000, -0.0010119600000000 ] - [ 0.0009213200000000, 0.0012847500000000, -0.0010119600000000 ] - [ -0.0008207700000000, 0.0014949200000000, 0.0014290500000000 ] - [ -0.0008207700000000, -0.0014949200000000, 0.0014290500000000 ] - [ -0.0007288800000000, -0.0004452800000000, 0.0032953800000000 ] - [ 0.0000809200000000, -0.0001199400000000, 0.0008328300000000 ] - [ -0.0003587000000000, 0.0002502200000000, -0.0011321400000000 ] - [ 0.0002355200000000, 0.0009726500000000, -0.0001256300000000 ] - [ 0.0007312800000000, 0.0000000000000000, -0.0008146800000000 ] - [ 0.0002371900000000, 0.0000000000000000, -0.0001999400000000 ] - [ 0.0008302900000000, 0.0000000000000000, 0.0025362200000000 ] - [ -0.0001508200000000, 0.0000000000000000, -0.0002050400000000 ] - [ -0.0003158800000000, 0.0004984500000000, -0.0001851700000000 ] - [ -0.0003158800000000, -0.0004984500000000, -0.0001851700000000 ] - [ -0.0004644600000000, -0.0009615700000000, 0.0008873400000000 ] - [ -0.0004644600000000, 0.0009615700000000, 0.0008873400000000 ] - [ -0.0833273000000000, 0.0000000000000000, -0.0730179800000000 ] - [ 0.0002700300000000, 0.0000000000000000, -0.0004677700000000 ] - [ 0.0004119500000000, 0.0000000000000000, 0.0084004600000000 ] - [ 0.0000862100000000, 0.0000000000000000, 0.0006637300000000 ] - [ -0.0005420300000000, 0.0021001000000000, 0.0022904400000000 ] - [ -0.0005420300000000, -0.0021001000000000, 0.0022904400000000 ] - [ 0.0013242200000000, -0.0048881600000000, -0.0055868300000000 ] - [ 0.0013242200000000, 0.0048881600000000, -0.0055868300000000 ] - [ 0.0022854800000000, 0.0016043200000000, -0.0007765900000000 ] - [ 0.0022854800000000, -0.0016043200000000, -0.0007765900000000 ] - [ -0.0006723300000000, -0.0023352900000000, 0.0025109200000000 ] - [ -0.0006723300000000, 0.0023352900000000, 0.0025109200000000 ] - [ 0.0005892600000000, 0.0002036100000000, -0.0024326600000000 ] - [ 0.0005892600000000, -0.0002036100000000, -0.0024326600000000 ] - [ -0.0008143400000000, 0.0002781000000000, 0.0014383400000000 ] - [ -0.0008143400000000, -0.0002781000000000, 0.0014383400000000 ] - [ -0.0051675500000000, 0.0000000000000000, -0.0014739300000000 ] - [ -0.0002671400000000, 0.0000000000000000, -0.0002503000000000 ] - [ 0.0056211700000000, 0.0000000000000000, 0.0042196700000000 ] - [ -0.0003858200000000, 0.0000000000000000, 0.0003152100000000 ] - [ 0.0024240100000000, 0.0000000000000000, 0.0048007600000000 ] - [ 0.0004217200000000, 0.0000000000000000, 0.0010580600000000 ] - [ 0.0241097300000000, 0.0000000000000000, -0.0235305000000000 ] - [ -0.0003332500000000, 0.0000000000000000, -0.0012151000000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008323900000000, 0.0002650400000000, 0.0000748600000000 ] - [ -0.0025617400000000, -0.0001129600000000, 0.0024154400000000 ] - [ -0.0016453500000000, 0.0003096800000000, -0.0001914100000000 ] - [ -0.0086129700000000, -0.0088727600000000, -0.0081176800000000 ] - [ 0.0011629300000000, -0.0002498100000000, -0.0001602400000000 ] - [ 0.0035685100000000, -0.0000856000000000, -0.0004391400000000 ] - [ 0.0007622000000000, -0.0001216000000000, 0.0000168800000000 ] - [ 0.0013780200000000, -0.0003607700000000, 0.0003461900000000 ] - [ -0.0025617400000000, 0.0001129600000000, 0.0024154400000000 ] - [ -0.0008323900000000, -0.0002650400000000, 0.0000748600000000 ] - [ -0.0086129700000000, 0.0088727600000000, -0.0081176800000000 ] - [ -0.0016453500000000, -0.0003096800000000, -0.0001914100000000 ] - [ 0.0035685100000000, 0.0000856000000000, -0.0004391400000000 ] - [ 0.0011629300000000, 0.0002498100000000, -0.0001602400000000 ] - [ 0.0013780200000000, 0.0003607700000000, 0.0003461900000000 ] - [ 0.0007622000000000, 0.0001216000000000, 0.0000168800000000 ] - [ -0.0069862600000000, -0.0029499900000000, 0.0033638200000000 ] - [ -0.0012737200000000, 0.0005507100000000, -0.0002960900000000 ] - [ -0.0008487800000000, -0.0004171000000000, -0.0013894300000000 ] - [ -0.0008119100000000, 0.0007765400000000, -0.0007430200000000 ] - [ -0.0035493800000000, 0.0021160300000000, 0.0047019000000000 ] - [ -0.0020894800000000, -0.0020690100000000, 0.0026693900000000 ] - [ -0.0027644600000000, 0.0043111200000000, -0.0028033000000000 ] - [ -0.0007094700000000, -0.0007256000000000, -0.0001320200000000 ] - [ 0.0717548700000000, -0.0553061600000000, 0.0342552000000000 ] - [ 0.0021025300000000, -0.0029441400000000, -0.0001245700000000 ] - [ 0.0011552600000000, -0.0003058700000000, 0.0007580500000000 ] - [ 0.0010179600000000, -0.0005588400000000, 0.0005059400000000 ] - [ -0.0069862600000000, 0.0029499900000000, 0.0033638200000000 ] - [ -0.0012737200000000, -0.0005507100000000, -0.0002960900000000 ] - [ -0.0008487800000000, 0.0004171000000000, -0.0013894300000000 ] - [ -0.0008119100000000, -0.0007765400000000, -0.0007430200000000 ] - [ 0.0003275500000000, -0.0032204400000000, -0.0009401000000000 ] - [ -0.0025485600000000, 0.0101572600000000, -0.0073505500000000 ] - [ 0.0003722500000000, -0.0013642600000000, 0.0002276000000000 ] - [ 0.0000276800000000, 0.0014394800000000, 0.0018689600000000 ] - [ 0.0009767900000000, -0.0061616200000000, 0.0012086800000000 ] - [ 0.0009767900000000, 0.0061616200000000, 0.0012086800000000 ] - [ 0.0013580800000000, -0.0006097500000000, -0.0010369800000000 ] - [ 0.0013580800000000, 0.0006097500000000, -0.0010369800000000 ] - [ -0.0025485600000000, -0.0101572600000000, -0.0073505500000000 ] - [ 0.0003275500000000, 0.0032204400000000, -0.0009401000000000 ] - [ 0.0000276800000000, -0.0014394800000000, 0.0018689600000000 ] - [ 0.0003722500000000, 0.0013642600000000, 0.0002276000000000 ] - [ -0.0020894800000000, 0.0020690100000000, 0.0026693900000000 ] - [ -0.0035493800000000, -0.0021160300000000, 0.0047019000000000 ] - [ -0.0007094700000000, 0.0007256000000000, -0.0001320200000000 ] - [ -0.0027644600000000, -0.0043111200000000, -0.0028033000000000 ] - [ 0.0402302300000000, 0.0000000000000000, -0.0127144300000000 ] - [ 0.0014281800000000, 0.0000000000000000, 0.0007529000000000 ] - [ 0.0080419100000000, 0.0000000000000000, -0.0020743500000000 ] - [ 0.0010771300000000, 0.0000000000000000, -0.0002793500000000 ] - [ -0.0033795900000000, 0.0013056800000000, -0.0007640000000000 ] - [ -0.0033795900000000, -0.0013056800000000, -0.0007640000000000 ] - [ -0.0011893000000000, 0.0004314800000000, 0.0009148300000000 ] - [ -0.0011893000000000, -0.0004314800000000, 0.0009148300000000 ] - [ -0.0110861200000000, 0.0000000000000000, -0.0009715600000000 ] - [ -0.0021952900000000, 0.0000000000000000, -0.0004734600000000 ] - [ -0.0027246100000000, 0.0000000000000000, -0.0010677200000000 ] - [ -0.0019108800000000, 0.0000000000000000, -0.0000864300000000 ] - [ -0.0082198200000000, 0.0000000000000000, -0.0055747100000000 ] - [ -0.0011989300000000, 0.0000000000000000, -0.0003644800000000 ] - [ -0.0028187300000000, 0.0000000000000000, 0.0001752400000000 ] - [ -0.0009485600000000, 0.0000000000000000, -0.0003078100000000 ] - [ 0.2012064800000000, 0.0000000000000000, -0.0808436900000000 ] - [ 0.0023454600000000, 0.0000000000000000, 0.0005098900000000 ] - [ 0.0028183000000000, 0.0000000000000000, 0.0006528500000000 ] - [ 0.0010666600000000, 0.0000000000000000, 0.0003277900000000 ] - [ 0.0087762700000000, -0.0009386800000000, 0.0010938000000000 ] - [ 0.0087762700000000, 0.0009386800000000, 0.0010938000000000 ] - [ 0.0033755700000000, -0.0000422400000000, -0.0007765100000000 ] - [ 0.0033755700000000, 0.0000422400000000, -0.0007765100000000 ] - [ -0.0037954300000000, -0.0002241100000000, 0.0005611900000000 ] - [ -0.0037954300000000, 0.0002241100000000, 0.0005611900000000 ] - [ -0.0034557700000000, -0.0001178600000000, 0.0007064800000000 ] - [ -0.0034557700000000, 0.0001178600000000, 0.0007064800000000 ] - [ 0.0717548700000000, 0.0553061600000000, 0.0342552000000000 ] - [ 0.0021025300000000, 0.0029441400000000, -0.0001245700000000 ] - [ 0.0011552600000000, 0.0003058700000000, 0.0007580500000000 ] - [ 0.0010179600000000, 0.0005588400000000, 0.0005059400000000 ] - [ -0.4337753900000000, 0.0000000000000000, 0.0130917100000000 ] - [ -0.0043927400000000, 0.0000000000000000, -0.0016363100000000 ] - [ -0.0022385900000000, 0.0000000000000000, 0.0007128100000000 ] - [ -0.0016665600000000, 0.0000000000000000, 0.0000774500000000 ] - [ -0.0058581900000000, 0.0136973100000000, 0.0031547000000000 ] - [ -0.0058581900000000, -0.0136973100000000, 0.0031547000000000 ] - [ -0.0035374200000000, 0.0015220100000000, -0.0000277600000000 ] - [ -0.0035374200000000, -0.0015220100000000, -0.0000277600000000 ] - [ 0.0119880200000000, 0.0000000000000000, -0.0017837000000000 ] - [ 0.0028246400000000, 0.0000000000000000, -0.0001093500000000 ] - [ 0.0035593800000000, 0.0000000000000000, 0.0043532700000000 ] - [ 0.0025980000000000, 0.0000000000000000, -0.0000461900000000 ] - [ 0.0047751500000000, -0.0018473500000000, -0.0015783500000000 ] - [ 0.0047751500000000, 0.0018473500000000, -0.0015783500000000 ] - [ 0.0047651100000000, -0.0025063800000000, 0.0016228500000000 ] - [ 0.0047651100000000, 0.0025063800000000, 0.0016228500000000 ] - [ 0.0028517500000000, -0.0199689200000000, -0.0092506400000000 ] - [ 0.0028517500000000, 0.0199689200000000, -0.0092506400000000 ] - [ -0.0018176900000000, -0.0013484700000000, 0.0014113900000000 ] - [ -0.0018176900000000, 0.0013484700000000, 0.0014113900000000 ] - [ 0.0041334600000000, 0.0042501400000000, -0.0032531300000000 ] - [ 0.0041334600000000, -0.0042501400000000, -0.0032531300000000 ] - [ 0.0038266900000000, 0.0039669000000000, 0.0029284900000000 ] - [ 0.0038266900000000, -0.0039669000000000, 0.0029284900000000 ] - [ 0.0481665800000000, 0.0000000000000000, 0.0178315600000000 ] - [ 0.0004901300000000, 0.0000000000000000, -0.0006887500000000 ] - [ 0.0000738500000000, 0.0000000000000000, -0.0022116800000000 ] - [ -0.0001344000000000, 0.0000000000000000, -0.0001786000000000 ] - [ 0.0028098300000000, 0.0000000000000000, -0.0140245000000000 ] - [ -0.0008380800000000, 0.0000000000000000, -0.0013879300000000 ] - [ 0.0224423700000000, 0.0000000000000000, 0.0364465000000000 ] - [ 0.0005800200000000, 0.0000000000000000, 0.0010296000000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008359400000000, -0.0002640900000000, -0.0000739100000000 ] - [ 0.0025830800000000, 0.0001189400000000, -0.0024170600000000 ] - [ 0.0016522500000000, -0.0003098000000000, 0.0001920000000000 ] - [ 0.0086542600000000, 0.0088838900000000, 0.0081442500000000 ] - [ -0.0011647100000000, 0.0002490600000000, 0.0001612200000000 ] - [ -0.0035557300000000, 0.0000940500000000, 0.0004393100000000 ] - [ -0.0007632200000000, 0.0001206500000000, -0.0000183500000000 ] - [ -0.0013787600000000, 0.0003610200000000, -0.0003480200000000 ] - [ 0.0025830800000000, -0.0001189400000000, -0.0024170600000000 ] - [ 0.0008359400000000, 0.0002640900000000, -0.0000739100000000 ] - [ 0.0086542600000000, -0.0088838900000000, 0.0081442500000000 ] - [ 0.0016522500000000, 0.0003098000000000, 0.0001920000000000 ] - [ -0.0035557300000000, -0.0000940500000000, 0.0004393100000000 ] - [ -0.0011647100000000, -0.0002490600000000, 0.0001612200000000 ] - [ -0.0013787600000000, -0.0003610200000000, -0.0003480200000000 ] - [ -0.0007632200000000, -0.0001206500000000, -0.0000183500000000 ] - [ 0.0073398300000000, 0.0023636700000000, -0.0041987800000000 ] - [ 0.0016580400000000, -0.0011322500000000, -0.0005418600000000 ] - [ 0.0012263800000000, -0.0001562300000000, 0.0005586100000000 ] - [ 0.0011947600000000, -0.0013597700000000, -0.0000913100000000 ] - [ 0.0031735700000000, -0.0015002300000000, -0.0038415600000000 ] - [ 0.0017215400000000, 0.0026391900000000, -0.0018447700000000 ] - [ 0.0023928000000000, -0.0037266300000000, 0.0036424500000000 ] - [ 0.0003345200000000, 0.0013000500000000, 0.0009686000000000 ] - [ -0.0707392500000000, 0.0525608300000000, -0.0321349300000000 ] - [ -0.0017242000000000, 0.0023760700000000, 0.0009621500000000 ] - [ -0.0007720000000000, -0.0002760400000000, 0.0000648200000000 ] - [ -0.0006357900000000, -0.0000214100000000, 0.0003313200000000 ] - [ 0.0073398300000000, -0.0023636700000000, -0.0041987800000000 ] - [ 0.0016580400000000, 0.0011322500000000, -0.0005418600000000 ] - [ 0.0012263800000000, 0.0001562300000000, 0.0005586100000000 ] - [ 0.0011947600000000, 0.0013597700000000, -0.0000913100000000 ] - [ -0.0007169200000000, 0.0026548500000000, 0.0001053000000000 ] - [ 0.0022059200000000, -0.0107682700000000, 0.0065331400000000 ] - [ -0.0007556100000000, 0.0007876000000000, -0.0010655000000000 ] - [ -0.0004076500000000, -0.0020112800000000, -0.0027030600000000 ] - [ -0.0010228300000000, 0.0061862700000000, -0.0017567000000000 ] - [ -0.0010228300000000, -0.0061862700000000, -0.0017567000000000 ] - [ -0.0014114300000000, 0.0006138600000000, 0.0004974800000000 ] - [ -0.0014114300000000, -0.0006138600000000, 0.0004974800000000 ] - [ 0.0022059200000000, 0.0107682700000000, 0.0065331400000000 ] - [ -0.0007169200000000, -0.0026548500000000, 0.0001053000000000 ] - [ -0.0004076500000000, 0.0020112800000000, -0.0027030600000000 ] - [ -0.0007556100000000, -0.0007876000000000, -0.0010655000000000 ] - [ 0.0017215400000000, -0.0026391900000000, -0.0018447700000000 ] - [ 0.0031735700000000, 0.0015002300000000, -0.0038415600000000 ] - [ 0.0003345200000000, -0.0013000500000000, 0.0009686000000000 ] - [ 0.0023928000000000, 0.0037266300000000, 0.0036424500000000 ] - [ -0.0404793400000000, 0.0000000000000000, 0.0148704500000000 ] - [ -0.0013808700000000, 0.0000000000000000, -0.0002147700000000 ] - [ -0.0080053700000000, 0.0000000000000000, 0.0026037000000000 ] - [ -0.0010317600000000, 0.0000000000000000, 0.0008237900000000 ] - [ 0.0033490500000000, -0.0012959200000000, 0.0013058800000000 ] - [ 0.0033490500000000, 0.0012959200000000, 0.0013058800000000 ] - [ 0.0011441100000000, -0.0004260700000000, -0.0003619100000000 ] - [ 0.0011441100000000, 0.0004260700000000, -0.0003619100000000 ] - [ 0.0105245300000000, 0.0000000000000000, 0.0001507200000000 ] - [ 0.0016745400000000, 0.0000000000000000, -0.0003160100000000 ] - [ 0.0021965000000000, 0.0000000000000000, 0.0002807600000000 ] - [ 0.0013909400000000, 0.0000000000000000, -0.0007023100000000 ] - [ 0.0082516100000000, 0.0000000000000000, 0.0050344900000000 ] - [ 0.0012458000000000, 0.0000000000000000, -0.0001817200000000 ] - [ 0.0028555100000000, 0.0000000000000000, -0.0007264100000000 ] - [ 0.0009942700000000, 0.0000000000000000, -0.0002342000000000 ] - [ -0.2149576700000000, 0.0000000000000000, 0.0880839000000000 ] - [ -0.0028790000000000, 0.0000000000000000, 0.0002785000000000 ] - [ -0.0033563800000000, 0.0000000000000000, 0.0001348200000000 ] - [ -0.0016021300000000, 0.0000000000000000, 0.0004606000000000 ] - [ -0.0082724800000000, 0.0009235400000000, -0.0018854700000000 ] - [ -0.0082724800000000, -0.0009235400000000, -0.0018854700000000 ] - [ -0.0028550200000000, 0.0000426200000000, -0.0000081900000000 ] - [ -0.0028550200000000, -0.0000426200000000, -0.0000081900000000 ] - [ 0.0043197300000000, 0.0002313100000000, 0.0002280500000000 ] - [ 0.0043197300000000, -0.0002313100000000, 0.0002280500000000 ] - [ 0.0039870600000000, 0.0001182200000000, 0.0000815900000000 ] - [ 0.0039870600000000, -0.0001182200000000, 0.0000815900000000 ] - [ -0.0707392500000000, -0.0525608300000000, -0.0321349300000000 ] - [ -0.0017242000000000, -0.0023760700000000, 0.0009621500000000 ] - [ -0.0007720000000000, 0.0002760400000000, 0.0000648200000000 ] - [ -0.0006357900000000, 0.0000214100000000, 0.0003313200000000 ] - [ 0.4464159400000000, 0.0000000000000000, -0.0245665900000000 ] - [ 0.0047153100000000, 0.0000000000000000, 0.0012606000000000 ] - [ 0.0025524800000000, 0.0000000000000000, -0.0010777800000000 ] - [ 0.0019776300000000, 0.0000000000000000, -0.0004618400000000 ] - [ 0.0056036700000000, -0.0137462900000000, -0.0027863200000000 ] - [ 0.0056036700000000, 0.0137462900000000, -0.0027863200000000 ] - [ 0.0032357200000000, -0.0015218800000000, 0.0004059000000000 ] - [ 0.0032357200000000, 0.0015218800000000, 0.0004059000000000 ] - [ -0.0116343500000000, 0.0000000000000000, 0.0021641200000000 ] - [ -0.0025207000000000, 0.0000000000000000, 0.0004882200000000 ] - [ -0.0032541800000000, 0.0000000000000000, -0.0039777900000000 ] - [ -0.0022965900000000, 0.0000000000000000, 0.0004244500000000 ] - [ -0.0050747000000000, 0.0018173700000000, 0.0011901700000000 ] - [ -0.0050747000000000, -0.0018173700000000, 0.0011901700000000 ] - [ -0.0050848000000000, 0.0025038500000000, -0.0020025800000000 ] - [ -0.0050848000000000, -0.0025038500000000, -0.0020025800000000 ] - [ -0.0025791000000000, 0.0199484700000000, 0.0093249100000000 ] - [ -0.0025791000000000, -0.0199484700000000, 0.0093249100000000 ] - [ 0.0021550600000000, 0.0013509400000000, -0.0013720100000000 ] - [ 0.0021550600000000, -0.0013509400000000, -0.0013720100000000 ] - [ -0.0038099500000000, -0.0042472800000000, 0.0032194800000000 ] - [ -0.0038099500000000, 0.0042472800000000, 0.0032194800000000 ] - [ -0.0034889700000000, -0.0039847700000000, -0.0029916100000000 ] - [ -0.0034889700000000, 0.0039847700000000, -0.0029916100000000 ] - [ -0.0487071200000000, 0.0000000000000000, -0.0177728500000000 ] - [ -0.0008260200000000, 0.0000000000000000, 0.0006498800000000 ] - [ -0.0003963900000000, 0.0000000000000000, 0.0021618100000000 ] - [ -0.0001971300000000, 0.0000000000000000, 0.0001337400000000 ] - [ -0.0031996300000000, 0.0000000000000000, 0.0139539500000000 ] - [ 0.0004814100000000, 0.0000000000000000, 0.0014373200000000 ] - [ -0.0227262800000000, 0.0000000000000000, -0.0359999800000000 ] - [ -0.0009338600000000, 0.0000000000000000, -0.0009891000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004160800000000, 0.0020532200000000, 0.0014822900000000 ] - [ -0.0005413400000000, -0.0016282700000000, -0.0038791000000000 ] - [ 0.0004421100000000, 0.0017566000000000, -0.0008163300000000 ] - [ -0.0083038700000000, 0.0010758900000000, 0.0109624200000000 ] - [ -0.0006782800000000, 0.0012649000000000, 0.0001460600000000 ] - [ 0.0016502500000000, -0.0011479700000000, -0.0001251700000000 ] - [ -0.0001904700000000, 0.0006865100000000, -0.0000708100000000 ] - [ 0.0003306500000000, -0.0007073600000000, 0.0001654800000000 ] - [ 0.0005331400000000, -0.0015910100000000, 0.0038553800000000 ] - [ -0.0004237000000000, 0.0020665300000000, -0.0015068800000000 ] - [ 0.0082670900000000, 0.0011099900000000, -0.0108599200000000 ] - [ -0.0004381700000000, 0.0017584500000000, 0.0008271300000000 ] - [ -0.0016544600000000, -0.0011414900000000, 0.0001309000000000 ] - [ 0.0006758600000000, 0.0012606900000000, -0.0001427100000000 ] - [ -0.0003359300000000, -0.0007026600000000, -0.0001685400000000 ] - [ 0.0001884300000000, 0.0006828700000000, 0.0000688800000000 ] - [ 0.0001792300000000, 0.0019067800000000, -0.0004687000000000 ] - [ 0.0005122800000000, -0.0024282700000000, -0.0003807900000000 ] - [ -0.0001421900000000, 0.0014061400000000, -0.0008342500000000 ] - [ 0.0004808600000000, -0.0020405200000000, -0.0000156800000000 ] - [ 0.0031089700000000, 0.0019416300000000, -0.0051496700000000 ] - [ -0.0023421500000000, -0.0039010100000000, 0.0040227100000000 ] - [ 0.0009041200000000, 0.0039350700000000, 0.0025354300000000 ] - [ 0.0000433000000000, -0.0014269500000000, -0.0003233700000000 ] - [ -0.0500735400000000, 0.1260589300000000, -0.0474111400000000 ] - [ 0.0012634600000000, -0.0089923400000000, -0.0017275100000000 ] - [ -0.0003478900000000, 0.0022012600000000, 0.0010806800000000 ] - [ 0.0002344200000000, -0.0023553000000000, 0.0004845500000000 ] - [ 0.0002065700000000, 0.0025057700000000, -0.0003604000000000 ] - [ -0.0001149000000000, -0.0018477200000000, -0.0004611600000000 ] - [ 0.0005338600000000, 0.0019932300000000, 0.0000030100000000 ] - [ -0.0000906100000000, -0.0014601200000000, -0.0008173600000000 ] - [ -0.0031405100000000, -0.0033945300000000, -0.0007837500000000 ] - [ 0.0036084100000000, 0.0016446500000000, 0.0001528400000000 ] - [ -0.0008065200000000, -0.0016387200000000, 0.0001189300000000 ] - [ 0.0006329200000000, 0.0010131000000000, -0.0011209200000000 ] - [ -0.0054623400000000, -0.0015615800000000, 0.0016319300000000 ] - [ 0.0054637100000000, -0.0015666100000000, -0.0021945300000000 ] - [ -0.0007357500000000, -0.0000065900000000, -0.0011355400000000 ] - [ 0.0006874200000000, -0.0000020700000000, 0.0006099800000000 ] - [ -0.0039698000000000, 0.0021721600000000, -0.0009921700000000 ] - [ 0.0027893000000000, -0.0028184000000000, -0.0000432300000000 ] - [ -0.0010171600000000, 0.0015769000000000, 0.0002849700000000 ] - [ 0.0004203200000000, -0.0010537500000000, -0.0009579200000000 ] - [ 0.0019450600000000, -0.0044903000000000, -0.0031835000000000 ] - [ -0.0034971200000000, 0.0013924400000000, 0.0060007500000000 ] - [ -0.0004301400000000, -0.0020249400000000, 0.0011568900000000 ] - [ -0.0012666900000000, 0.0033902200000000, -0.0016631400000000 ] - [ 0.0000387800000000, 0.0333205900000000, 0.0010733900000000 ] - [ 0.0000191100000000, -0.0038200800000000, 0.0002706800000000 ] - [ 0.0000205100000000, 0.0055916900000000, 0.0002727100000000 ] - [ 0.0000246000000000, -0.0015280600000000, 0.0002675700000000 ] - [ 0.0054073500000000, -0.0025435200000000, 0.0032767400000000 ] - [ -0.0054451400000000, -0.0025199400000000, -0.0027548200000000 ] - [ 0.0003348600000000, -0.0003548600000000, -0.0009557300000000 ] - [ -0.0003853800000000, -0.0003484000000000, 0.0015027600000000 ] - [ -0.0002474700000000, 0.0034723900000000, -0.0003958400000000 ] - [ -0.0002653800000000, -0.0019931100000000, -0.0003926500000000 ] - [ -0.0002524600000000, 0.0018679800000000, -0.0003959600000000 ] - [ -0.0002664400000000, -0.0014680900000000, -0.0003895200000000 ] - [ 0.0000214100000000, 0.0018173600000000, -0.0002775500000000 ] - [ 0.0000295100000000, -0.0014038600000000, -0.0002681500000000 ] - [ 0.0000302100000000, 0.0009525400000000, -0.0002687600000000 ] - [ 0.0000271000000000, -0.0009896500000000, -0.0002690500000000 ] - [ 0.0004374500000000, 0.0353245200000000, 0.0001465900000000 ] - [ -0.0002649900000000, -0.0028253700000000, 0.0003901700000000 ] - [ -0.0002750500000000, 0.0010552400000000, 0.0003882700000000 ] - [ -0.0002695500000000, -0.0012247300000000, 0.0003955200000000 ] - [ -0.0048564900000000, -0.0071755900000000, -0.0052549400000000 ] - [ 0.0054075400000000, -0.0072844400000000, 0.0045116100000000 ] - [ -0.0003460500000000, -0.0006561000000000, 0.0016999800000000 ] - [ 0.0008683800000000, -0.0006492700000000, -0.0024889400000000 ] - [ 0.0016565700000000, -0.0003142900000000, -0.0001091000000000 ] - [ -0.0011206000000000, -0.0003092200000000, 0.0008923200000000 ] - [ 0.0007983300000000, -0.0001102100000000, 0.0013523300000000 ] - [ -0.0002468400000000, -0.0001018100000000, -0.0005713700000000 ] - [ 0.0548382600000000, 0.1321233200000000, 0.0520793600000000 ] - [ -0.0008916700000000, -0.0084051000000000, 0.0025483900000000 ] - [ 0.0007305100000000, 0.0028026200000000, -0.0002561700000000 ] - [ 0.0001465500000000, -0.0017793700000000, 0.0003616200000000 ] - [ -0.0049607800000000, -0.3395503700000000, -0.0047232600000000 ] - [ 0.0001583400000000, 0.0094071500000000, -0.0001802900000000 ] - [ 0.0001579900000000, -0.0015495600000000, -0.0001909400000000 ] - [ 0.0001564800000000, 0.0025911800000000, -0.0001923000000000 ] - [ 0.0134841800000000, 0.0063576000000000, 0.0012706700000000 ] - [ -0.0139617900000000, 0.0063752300000000, -0.0008955700000000 ] - [ 0.0013708000000000, 0.0000833600000000, 0.0001564800000000 ] - [ -0.0016739600000000, 0.0000707400000000, 0.0002178400000000 ] - [ 0.0001426500000000, -0.0019559000000000, 0.0001865800000000 ] - [ 0.0001496700000000, 0.0026727900000000, 0.0001920000000000 ] - [ 0.0001441500000000, -0.0024830100000000, 0.0001922600000000 ] - [ 0.0001516000000000, 0.0023206300000000, 0.0001868600000000 ] - [ -0.0026570400000000, 0.0015150200000000, 0.0021105100000000 ] - [ 0.0023522500000000, 0.0015018300000000, -0.0024977000000000 ] - [ -0.0019996700000000, 0.0015269900000000, -0.0057221100000000 ] - [ 0.0016647300000000, 0.0014911200000000, 0.0053405400000000 ] - [ -0.0160251600000000, 0.0314790100000000, 0.0104006800000000 ] - [ 0.0165784900000000, 0.0315889200000000, -0.0102654700000000 ] - [ 0.0001150300000000, 0.0003911800000000, -0.0013602200000000 ] - [ 0.0002384600000000, 0.0003589300000000, 0.0013916800000000 ] - [ 0.0025065700000000, -0.0001712700000000, -0.0013760000000000 ] - [ -0.0022098600000000, -0.0001872900000000, 0.0013480100000000 ] - [ 0.0013272100000000, 0.0005188800000000, 0.0019685900000000 ] - [ -0.0010028200000000, 0.0005059200000000, -0.0020297700000000 ] - [ -0.0001176600000000, -0.0071736700000000, -0.0000057400000000 ] - [ -0.0001798300000000, 0.0051268700000000, -0.0000206800000000 ] - [ -0.0001636000000000, -0.0029790900000000, -0.0000248400000000 ] - [ -0.0001701300000000, 0.0028087400000000, -0.0000250400000000 ] - [ -0.0002124400000000, -0.0095579100000000, 0.0000624200000000 ] - [ -0.0001609900000000, 0.0062804400000000, 0.0000185500000000 ] - [ -0.0002588300000000, -0.0431202800000000, -0.0000739300000000 ] - [ -0.0001618900000000, 0.0063071900000000, 0.0000317200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001584200000000, 0.0006523400000000, 0.0003560900000000 ] - [ 0.0060089400000000, -0.0084956100000000, 0.0081756300000000 ] - [ -0.0002139000000000, -0.0005109500000000, 0.0003125100000000 ] - [ -0.0067525100000000, 0.0097943500000000, 0.0107303100000000 ] - [ 0.0002293800000000, -0.0000534000000000, -0.0006673300000000 ] - [ -0.0003167700000000, 0.0004379400000000, -0.0019516800000000 ] - [ -0.0000268600000000, 0.0000504700000000, 0.0005237600000000 ] - [ 0.0000115100000000, -0.0006044500000000, 0.0015296400000000 ] - [ 0.0060089400000000, 0.0084956100000000, 0.0081756300000000 ] - [ 0.0001584200000000, -0.0006523400000000, 0.0003560900000000 ] - [ -0.0067525100000000, -0.0097943500000000, 0.0107303100000000 ] - [ -0.0002139000000000, 0.0005109500000000, 0.0003125100000000 ] - [ -0.0003167700000000, -0.0004379400000000, -0.0019516800000000 ] - [ 0.0002293800000000, 0.0000534000000000, -0.0006673300000000 ] - [ 0.0000115100000000, 0.0006044500000000, 0.0015296400000000 ] - [ -0.0000268600000000, -0.0000504700000000, 0.0005237600000000 ] - [ 0.0004865100000000, 0.0008179600000000, -0.0008296900000000 ] - [ 0.0001181100000000, -0.0007298700000000, -0.0000506000000000 ] - [ 0.0011024700000000, -0.0008738200000000, -0.0006156600000000 ] - [ 0.0001172700000000, 0.0001688500000000, -0.0007985800000000 ] - [ 0.0052235700000000, -0.0088422800000000, 0.0039269300000000 ] - [ -0.0016387000000000, 0.0012759000000000, 0.0027825600000000 ] - [ -0.0014143000000000, 0.0040065300000000, -0.0027796400000000 ] - [ 0.0001685200000000, -0.0003084800000000, -0.0006736200000000 ] - [ 0.0301214500000000, -0.0472333500000000, 0.0683618700000000 ] - [ 0.0010237700000000, -0.0013673800000000, 0.0007623000000000 ] - [ 0.0001209500000000, -0.0040156400000000, -0.0103574200000000 ] - [ 0.0000509400000000, 0.0000322800000000, -0.0000289400000000 ] - [ 0.0004865100000000, -0.0008179600000000, -0.0008296900000000 ] - [ 0.0001181100000000, 0.0007298700000000, -0.0000506000000000 ] - [ 0.0011024700000000, 0.0008738200000000, -0.0006156600000000 ] - [ 0.0001172700000000, -0.0001688500000000, -0.0007985800000000 ] - [ -0.0008363900000000, -0.0012601000000000, 0.0004033700000000 ] - [ -0.0036184000000000, -0.0002660400000000, 0.0039189300000000 ] - [ -0.0002790800000000, 0.0000582800000000, -0.0012798300000000 ] - [ 0.0002422000000000, -0.0002090000000000, -0.0024895400000000 ] - [ 0.0014394100000000, 0.0026475300000000, 0.0017195500000000 ] - [ 0.0014394100000000, -0.0026475300000000, 0.0017195500000000 ] - [ -0.0006046800000000, -0.0009985500000000, -0.0019645100000000 ] - [ -0.0006046800000000, 0.0009985500000000, -0.0019645100000000 ] - [ -0.0036184000000000, 0.0002660400000000, 0.0039189300000000 ] - [ -0.0008363900000000, 0.0012601000000000, 0.0004033700000000 ] - [ 0.0002422000000000, 0.0002090000000000, -0.0024895400000000 ] - [ -0.0002790800000000, -0.0000582800000000, -0.0012798300000000 ] - [ -0.0016387000000000, -0.0012759000000000, 0.0027825600000000 ] - [ 0.0052235700000000, 0.0088422800000000, 0.0039269300000000 ] - [ 0.0001685200000000, 0.0003084800000000, -0.0006736200000000 ] - [ -0.0014143000000000, -0.0040065300000000, -0.0027796400000000 ] - [ -0.0022396100000000, 0.0000000000000000, 0.2615685800000000 ] - [ 0.0004431100000000, 0.0000000000000000, 0.0010182600000000 ] - [ 0.0005485000000000, 0.0000000000000000, -0.0135987800000000 ] - [ 0.0001923200000000, 0.0000000000000000, -0.0005391500000000 ] - [ -0.0016756400000000, 0.0014977800000000, 0.0007716000000000 ] - [ -0.0016756400000000, -0.0014977800000000, 0.0007716000000000 ] - [ 0.0001880700000000, -0.0011985600000000, -0.0011337900000000 ] - [ 0.0001880700000000, 0.0011985600000000, -0.0011337900000000 ] - [ -0.0050552100000000, 0.0000000000000000, 0.0002371900000000 ] - [ -0.0004716900000000, 0.0000000000000000, -0.0003863700000000 ] - [ 0.0096618300000000, 0.0000000000000000, -0.0031249100000000 ] - [ -0.0003724000000000, 0.0000000000000000, -0.0003786400000000 ] - [ 0.0035789400000000, 0.0000000000000000, 0.0040403700000000 ] - [ -0.0000344900000000, 0.0000000000000000, 0.0001218600000000 ] - [ -0.0008862700000000, 0.0000000000000000, -0.0026857800000000 ] - [ -0.0001971000000000, 0.0000000000000000, -0.0007153000000000 ] - [ -0.0730469200000000, 0.0000000000000000, 0.0733415500000000 ] - [ 0.0002559300000000, 0.0000000000000000, 0.0010526900000000 ] - [ -0.0031352300000000, 0.0000000000000000, -0.0078146600000000 ] - [ -0.0003881300000000, 0.0000000000000000, -0.0000797600000000 ] - [ 0.0010459200000000, -0.0059781000000000, 0.0050038300000000 ] - [ 0.0010459200000000, 0.0059781000000000, 0.0050038300000000 ] - [ 0.0000715200000000, 0.0006700000000000, -0.0028772900000000 ] - [ 0.0000715200000000, -0.0006700000000000, -0.0028772900000000 ] - [ 0.0014751200000000, -0.0011351100000000, 0.0007604400000000 ] - [ 0.0014751200000000, 0.0011351100000000, 0.0007604400000000 ] - [ -0.0001978700000000, 0.0004403000000000, -0.0002977000000000 ] - [ -0.0001978700000000, -0.0004403000000000, -0.0002977000000000 ] - [ 0.0301214500000000, 0.0472333500000000, 0.0683618700000000 ] - [ 0.0010237700000000, 0.0013673800000000, 0.0007623000000000 ] - [ 0.0001209500000000, 0.0040156400000000, -0.0103574200000000 ] - [ 0.0000509400000000, -0.0000322800000000, -0.0000289400000000 ] - [ 0.0179437000000000, 0.0000000000000000, -0.5145416500000000 ] - [ -0.0012913100000000, 0.0000000000000000, -0.0025166300000000 ] - [ 0.0010507800000000, 0.0000000000000000, 0.0176160900000000 ] - [ 0.0004226900000000, 0.0000000000000000, 0.0010429200000000 ] - [ 0.0028239900000000, 0.0010968400000000, -0.0067520100000000 ] - [ 0.0028239900000000, -0.0010968400000000, -0.0067520100000000 ] - [ -0.0003729500000000, -0.0000368800000000, 0.0031100700000000 ] - [ -0.0003729500000000, 0.0000368800000000, 0.0031100700000000 ] - [ 0.0021294400000000, 0.0000000000000000, 0.0027128400000000 ] - [ 0.0004489100000000, 0.0000000000000000, 0.0004900100000000 ] - [ -0.0040213700000000, 0.0000000000000000, -0.0033134200000000 ] - [ 0.0003853100000000, 0.0000000000000000, 0.0000786200000000 ] - [ -0.0019658500000000, 0.0055268600000000, 0.0011106500000000 ] - [ -0.0019658500000000, -0.0055268600000000, 0.0011106500000000 ] - [ 0.0012324800000000, -0.0023091200000000, 0.0010964400000000 ] - [ 0.0012324800000000, 0.0023091200000000, 0.0010964400000000 ] - [ 0.0005723100000000, -0.0038107900000000, -0.0161440100000000 ] - [ 0.0005723100000000, 0.0038107900000000, -0.0161440100000000 ] - [ -0.0007707200000000, 0.0021931600000000, 0.0053848400000000 ] - [ -0.0007707200000000, -0.0021931600000000, 0.0053848400000000 ] - [ -0.0002270200000000, -0.0013400900000000, 0.0010004900000000 ] - [ -0.0002270200000000, 0.0013400900000000, 0.0010004900000000 ] - [ 0.0005660100000000, 0.0011715500000000, 0.0003923800000000 ] - [ 0.0005660100000000, -0.0011715500000000, 0.0003923800000000 ] - [ -0.0057851700000000, 0.0000000000000000, -0.0137405400000000 ] - [ 0.0000033400000000, 0.0000000000000000, -0.0016043400000000 ] - [ 0.0017156800000000, 0.0000000000000000, 0.0044568600000000 ] - [ -0.0001535200000000, 0.0000000000000000, 0.0010751400000000 ] - [ -0.0401937900000000, 0.0000000000000000, 0.0273977800000000 ] - [ -0.0005336000000000, 0.0000000000000000, -0.0002914300000000 ] - [ 0.0316440200000000, 0.0000000000000000, 0.0274241100000000 ] - [ 0.0000069100000000, 0.0000000000000000, 0.0007717400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001579900000000, -0.0006548200000000, -0.0003557200000000 ] - [ -0.0060323700000000, 0.0085442000000000, -0.0082484400000000 ] - [ 0.0002150400000000, 0.0005095600000000, -0.0003166300000000 ] - [ 0.0066464000000000, -0.0096182300000000, -0.0106402400000000 ] - [ -0.0002316600000000, 0.0000536900000000, 0.0006676100000000 ] - [ 0.0003144100000000, -0.0004385800000000, 0.0019518300000000 ] - [ 0.0000262100000000, -0.0000507500000000, -0.0005237700000000 ] - [ -0.0000105800000000, 0.0006024800000000, -0.0015267700000000 ] - [ -0.0060323700000000, -0.0085442000000000, -0.0082484400000000 ] - [ -0.0001579900000000, 0.0006548200000000, -0.0003557200000000 ] - [ 0.0066464000000000, 0.0096182300000000, -0.0106402400000000 ] - [ 0.0002150400000000, -0.0005095600000000, -0.0003166300000000 ] - [ 0.0003144100000000, 0.0004385800000000, 0.0019518300000000 ] - [ -0.0002316600000000, -0.0000536900000000, 0.0006676100000000 ] - [ -0.0000105800000000, -0.0006024800000000, -0.0015267700000000 ] - [ 0.0000262100000000, 0.0000507500000000, -0.0005237700000000 ] - [ -0.0001171300000000, -0.0013941000000000, 0.0000040500000000 ] - [ 0.0002646800000000, 0.0001540100000000, -0.0007852600000000 ] - [ -0.0007168100000000, 0.0003044500000000, -0.0002236600000000 ] - [ 0.0002672600000000, -0.0007445900000000, -0.0000395600000000 ] - [ -0.0056135400000000, 0.0094158600000000, -0.0030886000000000 ] - [ 0.0012656900000000, -0.0006961700000000, -0.0019566900000000 ] - [ 0.0010145800000000, -0.0034127900000000, 0.0036213100000000 ] - [ -0.0005483800000000, 0.0008733900000000, 0.0015144600000000 ] - [ -0.0287760300000000, 0.0451811300000000, -0.0673597600000000 ] - [ -0.0006475300000000, 0.0008020400000000, 0.0000779700000000 ] - [ 0.0002410200000000, 0.0034355800000000, 0.0111320000000000 ] - [ 0.0003265100000000, -0.0006099500000000, 0.0008644800000000 ] - [ -0.0001171300000000, 0.0013941000000000, 0.0000040500000000 ] - [ 0.0002646800000000, -0.0001540100000000, -0.0007852600000000 ] - [ -0.0007168100000000, -0.0003044500000000, -0.0002236600000000 ] - [ 0.0002672600000000, 0.0007445900000000, -0.0000395600000000 ] - [ 0.0004573100000000, 0.0006904000000000, -0.0012425000000000 ] - [ 0.0032564900000000, -0.0003076300000000, -0.0047804100000000 ] - [ -0.0000988100000000, -0.0006250700000000, 0.0004457700000000 ] - [ -0.0006075800000000, -0.0003732700000000, 0.0016523400000000 ] - [ -0.0014886500000000, -0.0026506900000000, -0.0022423200000000 ] - [ -0.0014886500000000, 0.0026506900000000, -0.0022423200000000 ] - [ 0.0005627200000000, 0.0010070400000000, 0.0014302700000000 ] - [ 0.0005627200000000, -0.0010070400000000, 0.0014302700000000 ] - [ 0.0032564900000000, 0.0003076300000000, -0.0047804100000000 ] - [ 0.0004573100000000, -0.0006904000000000, -0.0012425000000000 ] - [ -0.0006075800000000, 0.0003732700000000, 0.0016523400000000 ] - [ -0.0000988100000000, 0.0006250700000000, 0.0004457700000000 ] - [ 0.0012656900000000, 0.0006961700000000, -0.0019566900000000 ] - [ -0.0056135400000000, -0.0094158600000000, -0.0030886000000000 ] - [ -0.0005483800000000, -0.0008733900000000, 0.0015144600000000 ] - [ 0.0010145800000000, 0.0034127900000000, 0.0036213100000000 ] - [ 0.0036406900000000, 0.0000000000000000, -0.2798289400000000 ] - [ -0.0003984800000000, 0.0000000000000000, -0.0004925700000000 ] - [ -0.0005364400000000, 0.0000000000000000, 0.0139671500000000 ] - [ -0.0001483800000000, 0.0000000000000000, 0.0010750100000000 ] - [ 0.0016486600000000, -0.0015047800000000, -0.0002255000000000 ] - [ 0.0016486600000000, 0.0015047800000000, -0.0002255000000000 ] - [ -0.0002380500000000, 0.0012004200000000, 0.0016621300000000 ] - [ -0.0002380500000000, -0.0012004200000000, 0.0016621300000000 ] - [ 0.0045242000000000, 0.0000000000000000, -0.0010090600000000 ] - [ -0.0000500700000000, 0.0000000000000000, -0.0004019000000000 ] - [ -0.0101694900000000, 0.0000000000000000, 0.0023128700000000 ] - [ -0.0001478400000000, 0.0000000000000000, -0.0004133000000000 ] - [ -0.0035474600000000, 0.0000000000000000, -0.0045867400000000 ] - [ 0.0000825200000000, 0.0000000000000000, -0.0006564100000000 ] - [ 0.0009364700000000, 0.0000000000000000, 0.0021535700000000 ] - [ 0.0002432700000000, 0.0000000000000000, 0.0001858900000000 ] - [ 0.0709701400000000, 0.0000000000000000, -0.0728021000000000 ] - [ -0.0007830700000000, 0.0000000000000000, -0.0002618800000000 ] - [ 0.0026188300000000, 0.0000000000000000, 0.0085909000000000 ] - [ -0.0001441700000000, 0.0000000000000000, 0.0008717100000000 ] - [ -0.0005203200000000, 0.0060165400000000, -0.0058319400000000 ] - [ -0.0005203200000000, -0.0060165400000000, -0.0058319400000000 ] - [ 0.0004510400000000, -0.0006528000000000, 0.0020803700000000 ] - [ 0.0004510400000000, 0.0006528000000000, 0.0020803700000000 ] - [ -0.0009498400000000, 0.0011374000000000, 0.0000277700000000 ] - [ -0.0009498400000000, -0.0011374000000000, 0.0000277700000000 ] - [ 0.0007212200000000, -0.0004373600000000, 0.0010926600000000 ] - [ 0.0007212200000000, 0.0004373600000000, 0.0010926600000000 ] - [ -0.0287760300000000, -0.0451811300000000, -0.0673597600000000 ] - [ -0.0006475300000000, -0.0008020400000000, 0.0000779700000000 ] - [ 0.0002410200000000, -0.0034355800000000, 0.0111320000000000 ] - [ 0.0003265100000000, 0.0006099500000000, 0.0008644800000000 ] - [ -0.0196198900000000, 0.0000000000000000, 0.5328600100000001 ] - [ 0.0016107900000000, 0.0000000000000000, 0.0021510800000000 ] - [ -0.0007340900000000, 0.0000000000000000, -0.0178321000000000 ] - [ -0.0001109800000000, 0.0000000000000000, -0.0014171700000000 ] - [ -0.0031218600000000, -0.0010679400000000, 0.0071525100000000 ] - [ -0.0031218600000000, 0.0010679400000000, 0.0071525100000000 ] - [ 0.0000560500000000, 0.0000221500000000, -0.0027338200000000 ] - [ 0.0000560500000000, -0.0000221500000000, -0.0027338200000000 ] - [ -0.0018137700000000, 0.0000000000000000, -0.0023509700000000 ] - [ -0.0001426600000000, 0.0000000000000000, -0.0001212300000000 ] - [ 0.0043141800000000, 0.0000000000000000, 0.0036976900000000 ] - [ -0.0000805300000000, 0.0000000000000000, 0.0002950800000000 ] - [ 0.0016538700000000, -0.0055365100000000, -0.0014793100000000 ] - [ 0.0016538700000000, 0.0055365100000000, -0.0014793100000000 ] - [ -0.0015411600000000, 0.0022994900000000, -0.0014943900000000 ] - [ -0.0015411600000000, -0.0022994900000000, -0.0014943900000000 ] - [ -0.0002440500000000, 0.0038712900000000, 0.0162272200000000 ] - [ -0.0002440500000000, -0.0038712900000000, 0.0162272200000000 ] - [ 0.0011265100000000, -0.0022089200000000, -0.0053292700000000 ] - [ 0.0011265100000000, 0.0022089200000000, -0.0053292700000000 ] - [ 0.0005607700000000, 0.0013369700000000, -0.0010560700000000 ] - [ 0.0005607700000000, -0.0013369700000000, -0.0010560700000000 ] - [ -0.0002303100000000, -0.0011763200000000, -0.0004371200000000 ] - [ -0.0002303100000000, 0.0011763200000000, -0.0004371200000000 ] - [ 0.0054951800000000, 0.0000000000000000, 0.0137275900000000 ] - [ -0.0003425100000000, 0.0000000000000000, 0.0015620600000000 ] - [ -0.0020863100000000, 0.0000000000000000, -0.0045004600000000 ] - [ -0.0001872200000000, 0.0000000000000000, -0.0011193200000000 ] - [ 0.0398573900000000, 0.0000000000000000, -0.0274150400000000 ] - [ 0.0001932300000000, 0.0000000000000000, 0.0003461700000000 ] - [ -0.0314606600000000, 0.0000000000000000, -0.0272219300000000 ] - [ -0.0003504300000000, 0.0000000000000000, -0.0007396300000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017183400000000, 0.0056001100000000, 0.0065064400000000 ] - [ 0.0001236400000000, -0.0006054500000000, 0.0007539700000000 ] - [ 0.0015333400000000, 0.0023051900000000, -0.0040448400000000 ] - [ 0.0000976400000000, -0.0005379800000000, -0.0007706400000000 ] - [ 0.0095647700000000, -0.0075441000000000, -0.0019246500000000 ] - [ 0.0003811900000000, 0.0007802900000000, -0.0000403400000000 ] - [ 0.0010296000000000, -0.0012358700000000, 0.0001968900000000 ] - [ 0.0001201800000000, 0.0005046100000000, -0.0002557500000000 ] - [ 0.0017183400000000, -0.0056001100000000, 0.0065064400000000 ] - [ 0.0001236400000000, 0.0006054500000000, 0.0007539700000000 ] - [ 0.0015333400000000, -0.0023051900000000, -0.0040448400000000 ] - [ 0.0000976400000000, 0.0005379800000000, -0.0007706400000000 ] - [ 0.0095647700000000, 0.0075441000000000, -0.0019246500000000 ] - [ 0.0003811900000000, -0.0007802900000000, -0.0000403400000000 ] - [ 0.0010296000000000, 0.0012358700000000, 0.0001968900000000 ] - [ 0.0001201800000000, -0.0005046100000000, -0.0002557500000000 ] - [ -0.0045426900000000, -0.0012876000000000, 0.0000395400000000 ] - [ -0.0016843100000000, 0.0002911300000000, 0.0003866500000000 ] - [ -0.0023296600000000, -0.0000112400000000, -0.0005077800000000 ] - [ -0.0009579300000000, 0.0002865500000000, -0.0002383300000000 ] - [ 0.0169629500000000, -0.0023113900000000, -0.0011354200000000 ] - [ 0.0004845300000000, 0.0019411900000000, -0.0007708400000000 ] - [ 0.0047658700000000, -0.0053701400000000, -0.0060270200000000 ] - [ 0.0006331700000000, -0.0002481800000000, 0.0007611200000000 ] - [ 0.0169302900000000, -0.0043980600000000, -0.0029176700000000 ] - [ 0.0017239500000000, -0.0048344500000000, 0.0012763500000000 ] - [ 0.0039359500000000, -0.0005742200000000, 0.0001586200000000 ] - [ 0.0020622800000000, 0.0002751700000000, 0.0016839800000000 ] - [ -0.0016843100000000, -0.0002911300000000, 0.0003866500000000 ] - [ -0.0045426900000000, 0.0012876000000000, 0.0000395400000000 ] - [ -0.0009579300000000, -0.0002865500000000, -0.0002383300000000 ] - [ -0.0023296600000000, 0.0000112400000000, -0.0005077800000000 ] - [ -0.0124752000000000, -0.0060605600000000, -0.0024065200000000 ] - [ -0.0010582500000000, 0.0002959500000000, -0.0010841600000000 ] - [ -0.0017963800000000, -0.0011905400000000, -0.0001054800000000 ] - [ -0.0006594400000000, -0.0003007300000000, -0.0003102300000000 ] - [ -0.0139630900000000, 0.0000000000000000, 0.0096396800000000 ] - [ -0.0008887000000000, 0.0000000000000000, 0.0002184300000000 ] - [ -0.0033990000000000, 0.0000000000000000, -0.0037209800000000 ] - [ -0.0002876700000000, 0.0000000000000000, -0.0004406900000000 ] - [ -0.0124752000000000, 0.0060605600000000, -0.0024065200000000 ] - [ -0.0010582500000000, -0.0002959500000000, -0.0010841600000000 ] - [ -0.0017963800000000, 0.0011905400000000, -0.0001054800000000 ] - [ -0.0006594400000000, 0.0003007300000000, -0.0003102300000000 ] - [ 0.0169629500000000, 0.0023113900000000, -0.0011354200000000 ] - [ 0.0004845300000000, -0.0019411900000000, -0.0007708400000000 ] - [ 0.0047658700000000, 0.0053701400000000, -0.0060270200000000 ] - [ 0.0006331700000000, 0.0002481800000000, 0.0007611200000000 ] - [ 0.0042815200000000, 0.0049724100000000, -0.0040327700000000 ] - [ 0.0042815200000000, -0.0049724100000000, -0.0040327700000000 ] - [ 0.0009525200000000, 0.0003500900000000, 0.0020939000000000 ] - [ 0.0009525200000000, -0.0003500900000000, 0.0020939000000000 ] - [ 0.0268199500000000, 0.0000000000000000, 0.0028705500000000 ] - [ 0.0009327600000000, 0.0000000000000000, 0.0003219800000000 ] - [ -0.0004442700000000, 0.0000000000000000, 0.0066203000000000 ] - [ 0.0001761000000000, 0.0000000000000000, 0.0006089800000000 ] - [ -0.0002672800000000, -0.0043662700000000, -0.0025310500000000 ] - [ -0.0002672800000000, 0.0043662700000000, -0.0025310500000000 ] - [ -0.0018544500000000, -0.0017919900000000, 0.0004391800000000 ] - [ -0.0018544500000000, 0.0017919900000000, 0.0004391800000000 ] - [ -0.0036336200000000, -0.0009113500000000, -0.0006682400000000 ] - [ -0.0036336200000000, 0.0009113500000000, -0.0006682400000000 ] - [ -0.0015825300000000, -0.0007134600000000, -0.0007458900000000 ] - [ -0.0015825300000000, 0.0007134600000000, -0.0007458900000000 ] - [ -0.0029153600000000, 0.0029502900000000, 0.0008119500000000 ] - [ -0.0029153600000000, -0.0029502900000000, 0.0008119500000000 ] - [ -0.0001802900000000, 0.0006180800000000, -0.0005741900000000 ] - [ -0.0001802900000000, -0.0006180800000000, -0.0005741900000000 ] - [ 0.0393916300000000, 0.0000000000000000, 0.0233269300000000 ] - [ 0.0004223900000000, 0.0000000000000000, -0.0005647100000000 ] - [ 0.0028046500000000, 0.0000000000000000, 0.0021809300000000 ] - [ 0.0006273400000000, 0.0000000000000000, 0.0001918100000000 ] - [ -0.0116577700000000, 0.0000000000000000, 0.0054283600000000 ] - [ -0.0004525700000000, 0.0000000000000000, 0.0005044600000000 ] - [ -0.0087768700000000, 0.0000000000000000, -0.0053955400000000 ] - [ 0.0000438300000000, 0.0000000000000000, 0.0006229500000000 ] - [ 0.0017239500000000, 0.0048344500000000, 0.0012763500000000 ] - [ 0.0169302900000000, 0.0043980600000000, -0.0029176700000000 ] - [ 0.0020622800000000, -0.0002751700000000, 0.0016839800000000 ] - [ 0.0039359500000000, 0.0005742200000000, 0.0001586200000000 ] - [ 0.0029401300000000, -0.0163326300000000, 0.0002609400000000 ] - [ 0.0029401300000000, 0.0163326300000000, 0.0002609400000000 ] - [ -0.0018197400000000, -0.0000554000000000, -0.0011437300000000 ] - [ -0.0018197400000000, 0.0000554000000000, -0.0011437300000000 ] - [ 0.0480759500000000, 0.0000000000000000, -0.0054948400000000 ] - [ 0.0005078300000000, 0.0000000000000000, 0.0003603300000000 ] - [ 0.0000827600000000, 0.0000000000000000, 0.0020851800000000 ] - [ -0.0001224400000000, 0.0000000000000000, 0.0002064500000000 ] - [ 0.0041284300000000, 0.0023673200000000, 0.0005833600000000 ] - [ 0.0041284300000000, -0.0023673200000000, 0.0005833600000000 ] - [ 0.0038093300000000, 0.0011705000000000, -0.0002170100000000 ] - [ 0.0038093300000000, -0.0011705000000000, -0.0002170100000000 ] - [ 0.0224351400000000, 0.0000000000000000, -0.0319185100000000 ] - [ 0.0005869500000000, 0.0000000000000000, -0.0003649300000000 ] - [ 0.0028548100000000, 0.0000000000000000, 0.0399681300000000 ] - [ -0.0008301000000000, 0.0000000000000000, 0.0001794700000000 ] - [ -0.1817598000000000, 0.0000000000000000, 0.0039897400000000 ] - [ -0.0034764500000000, 0.0000000000000000, 0.0020500300000000 ] - [ -0.0094390200000000, 0.0000000000000000, 0.0000343700000000 ] - [ -0.0005742200000000, 0.0000000000000000, -0.0009724700000000 ] - [ 0.0152714400000000, 0.0000000000000000, -0.0042207400000000 ] - [ 0.0017309000000000, 0.0000000000000000, -0.0004079400000000 ] - [ 0.0134661600000000, 0.0000000000000000, 0.0015989300000000 ] - [ 0.0019888100000000, 0.0000000000000000, 0.0007762100000000 ] - [ 0.0069780600000000, -0.0037289100000000, -0.0012683600000000 ] - [ 0.0069780600000000, 0.0037289100000000, -0.0012683600000000 ] - [ 0.0024559600000000, -0.0005600800000000, 0.0000673700000000 ] - [ 0.0024559600000000, 0.0005600800000000, 0.0000673700000000 ] - [ -0.0104452800000000, 0.0102771700000000, -0.0034179600000000 ] - [ -0.0104452800000000, -0.0102771700000000, -0.0034179600000000 ] - [ -0.0104849400000000, 0.0019721100000000, -0.0040228100000000 ] - [ -0.0104849400000000, -0.0019721100000000, -0.0040228100000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017283200000000, -0.0056350800000000, -0.0065442700000000 ] - [ -0.0001191700000000, 0.0006069600000000, -0.0007527900000000 ] - [ -0.0015020600000000, -0.0023368600000000, 0.0040559300000000 ] - [ -0.0000892800000000, 0.0005354400000000, 0.0007684900000000 ] - [ -0.0094778800000000, 0.0074552700000000, 0.0019039000000000 ] - [ -0.0003861700000000, -0.0007763400000000, 0.0000393400000000 ] - [ -0.0010334500000000, 0.0012312700000000, -0.0001930200000000 ] - [ -0.0001250700000000, -0.0005020900000000, 0.0002566800000000 ] - [ -0.0017283200000000, 0.0056350800000000, -0.0065442700000000 ] - [ -0.0001191700000000, -0.0006069600000000, -0.0007527900000000 ] - [ -0.0015020600000000, 0.0023368600000000, 0.0040559300000000 ] - [ -0.0000892800000000, -0.0005354400000000, 0.0007684900000000 ] - [ -0.0094778800000000, -0.0074552700000000, 0.0019039000000000 ] - [ -0.0003861700000000, 0.0007763400000000, 0.0000393400000000 ] - [ -0.0010334500000000, -0.0012312700000000, -0.0001930200000000 ] - [ -0.0001250700000000, 0.0005020900000000, 0.0002566800000000 ] - [ 0.0049205800000000, 0.0006889600000000, -0.0008884900000000 ] - [ 0.0020629500000000, -0.0008573900000000, -0.0012312500000000 ] - [ 0.0027130800000000, -0.0005782500000000, -0.0003288600000000 ] - [ 0.0013367400000000, -0.0008543700000000, -0.0006034200000000 ] - [ -0.0170906500000000, 0.0032141900000000, 0.0016123400000000 ] - [ -0.0008570700000000, -0.0013634800000000, 0.0016123500000000 ] - [ -0.0051145200000000, 0.0059166100000000, 0.0068385500000000 ] - [ -0.0009995600000000, 0.0008094800000000, 0.0000879300000000 ] - [ -0.0165701600000000, 0.0040084100000000, 0.0038665700000000 ] - [ -0.0013510000000000, 0.0042055200000000, -0.0004398700000000 ] - [ -0.0035680000000000, -0.0000103600000000, 0.0006853800000000 ] - [ -0.0016842600000000, -0.0008527500000000, -0.0008416200000000 ] - [ 0.0020629500000000, 0.0008573900000000, -0.0012312500000000 ] - [ 0.0049205800000000, -0.0006889600000000, -0.0008884900000000 ] - [ 0.0013367400000000, 0.0008543700000000, -0.0006034200000000 ] - [ 0.0027130800000000, 0.0005782500000000, -0.0003288600000000 ] - [ 0.0121320000000000, 0.0055037600000000, 0.0015805200000000 ] - [ 0.0006709500000000, -0.0008776400000000, 0.0002409800000000 ] - [ 0.0014100700000000, 0.0006195900000000, -0.0007516700000000 ] - [ 0.0002788800000000, -0.0002731900000000, -0.0005294400000000 ] - [ 0.0140356300000000, 0.0000000000000000, -0.0102136400000000 ] - [ 0.0008386400000000, 0.0000000000000000, -0.0007398600000000 ] - [ 0.0033536800000000, 0.0000000000000000, 0.0032297800000000 ] - [ 0.0002376600000000, 0.0000000000000000, -0.0000826100000000 ] - [ 0.0121320000000000, -0.0055037600000000, 0.0015805200000000 ] - [ 0.0006709500000000, 0.0008776400000000, 0.0002409800000000 ] - [ 0.0014100700000000, -0.0006195900000000, -0.0007516700000000 ] - [ 0.0002788800000000, 0.0002731900000000, -0.0005294400000000 ] - [ -0.0170906500000000, -0.0032141900000000, 0.0016123400000000 ] - [ -0.0008570700000000, 0.0013634800000000, 0.0016123500000000 ] - [ -0.0051145200000000, -0.0059166100000000, 0.0068385500000000 ] - [ -0.0009995600000000, -0.0008094800000000, 0.0000879300000000 ] - [ -0.0042643900000000, -0.0049838200000000, 0.0045156700000000 ] - [ -0.0042643900000000, 0.0049838200000000, 0.0045156700000000 ] - [ -0.0009220200000000, -0.0003456200000000, -0.0015470700000000 ] - [ -0.0009220200000000, 0.0003456200000000, -0.0015470700000000 ] - [ -0.0248810200000000, 0.0000000000000000, -0.0011511500000000 ] - [ -0.0009630000000000, 0.0000000000000000, 0.0002021300000000 ] - [ 0.0004121200000000, 0.0000000000000000, -0.0061037300000000 ] - [ -0.0002181000000000, 0.0000000000000000, -0.0000927800000000 ] - [ -0.0002228400000000, 0.0043385900000000, 0.0017121300000000 ] - [ -0.0002228400000000, -0.0043385900000000, 0.0017121300000000 ] - [ 0.0013479400000000, 0.0017937100000000, -0.0012499200000000 ] - [ 0.0013479400000000, -0.0017937100000000, -0.0012499200000000 ] - [ 0.0036786900000000, 0.0008987000000000, 0.0001547500000000 ] - [ 0.0036786900000000, -0.0008987000000000, 0.0001547500000000 ] - [ 0.0016265800000000, 0.0007062500000000, 0.0002190400000000 ] - [ 0.0016265800000000, -0.0007062500000000, 0.0002190400000000 ] - [ 0.0023330500000000, -0.0029460200000000, -0.0000187400000000 ] - [ 0.0023330500000000, 0.0029460200000000, -0.0000187400000000 ] - [ -0.0003592200000000, -0.0006228000000000, 0.0013835400000000 ] - [ -0.0003592200000000, 0.0006228000000000, 0.0013835400000000 ] - [ -0.0418528900000000, 0.0000000000000000, -0.0260380000000000 ] - [ 0.0000918400000000, 0.0000000000000000, -0.0002417600000000 ] - [ -0.0022981500000000, 0.0000000000000000, -0.0029826900000000 ] - [ -0.0001168200000000, 0.0000000000000000, -0.0009917700000000 ] - [ 0.0121805600000000, 0.0000000000000000, -0.0045843400000000 ] - [ 0.0009800400000000, 0.0000000000000000, 0.0003026900000000 ] - [ 0.0093248800000000, 0.0000000000000000, 0.0062036100000000 ] - [ 0.0004924300000000, 0.0000000000000000, 0.0001797700000000 ] - [ -0.0013510000000000, -0.0042055200000000, -0.0004398700000000 ] - [ -0.0165701600000000, -0.0040084100000000, 0.0038665700000000 ] - [ -0.0016842600000000, 0.0008527500000000, -0.0008416200000000 ] - [ -0.0035680000000000, 0.0000103600000000, 0.0006853800000000 ] - [ -0.0025072800000000, 0.0162665800000000, -0.0005521300000000 ] - [ -0.0025072800000000, -0.0162665800000000, -0.0005521300000000 ] - [ 0.0021391400000000, 0.0000707500000000, 0.0007544900000000 ] - [ 0.0021391400000000, -0.0000707500000000, 0.0007544900000000 ] - [ -0.0487948900000000, 0.0000000000000000, 0.0057797000000000 ] - [ -0.0008000400000000, 0.0000000000000000, 0.0000103700000000 ] - [ -0.0003785800000000, 0.0000000000000000, -0.0017199800000000 ] - [ -0.0001758200000000, 0.0000000000000000, 0.0001678600000000 ] - [ -0.0038230700000000, -0.0023441200000000, -0.0002041100000000 ] - [ -0.0038230700000000, 0.0023441200000000, -0.0002041100000000 ] - [ -0.0035180000000000, -0.0011590900000000, 0.0005800500000000 ] - [ -0.0035180000000000, 0.0011590900000000, 0.0005800500000000 ] - [ -0.0227119300000000, 0.0000000000000000, 0.0311834900000000 ] - [ -0.0009147600000000, 0.0000000000000000, -0.0000067900000000 ] - [ -0.0031408800000000, 0.0000000000000000, -0.0400850600000000 ] - [ 0.0005033800000000, 0.0000000000000000, -0.0005466800000000 ] - [ 0.1826363500000000, 0.0000000000000000, -0.0024151400000000 ] - [ 0.0038022500000000, 0.0000000000000000, -0.0019941900000000 ] - [ 0.0097723400000000, 0.0000000000000000, 0.0000067700000000 ] - [ 0.0009227000000000, 0.0000000000000000, 0.0010107600000000 ] - [ -0.0149732000000000, 0.0000000000000000, 0.0042223100000000 ] - [ -0.0013907400000000, 0.0000000000000000, 0.0003706000000000 ] - [ -0.0131128200000000, 0.0000000000000000, -0.0016760900000000 ] - [ -0.0016444000000000, 0.0000000000000000, -0.0008195000000000 ] - [ -0.0073078700000000, 0.0037718800000000, 0.0012372700000000 ] - [ -0.0073078700000000, -0.0037718800000000, 0.0012372700000000 ] - [ -0.0027857500000000, 0.0005755200000000, -0.0001059800000000 ] - [ -0.0027857500000000, -0.0005755200000000, -0.0001059800000000 ] - [ 0.0100949400000000, -0.0102898300000000, 0.0034879100000000 ] - [ 0.0100949400000000, 0.0102898300000000, 0.0034879100000000 ] - [ 0.0100532300000000, -0.0020209600000000, 0.0039968100000000 ] - [ 0.0100532300000000, 0.0020209600000000, 0.0039968100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023050200000000, -0.0018903900000000, 0.0015211100000000 ] - [ -0.0011361100000000, 0.0021788200000000, -0.0008758600000000 ] - [ 0.0051114300000000, -0.0023163000000000, -0.0040345000000000 ] - [ -0.0009985600000000, 0.0021478700000000, 0.0009482300000000 ] - [ -0.0065262100000000, -0.0010993500000000, -0.0013241800000000 ] - [ 0.0006640600000000, 0.0016968100000000, -0.0001513400000000 ] - [ -0.0005220200000000, -0.0010576100000000, 0.0001045600000000 ] - [ 0.0003698300000000, 0.0010665700000000, -0.0001383500000000 ] - [ -0.0023048100000000, -0.0019372500000000, -0.0015060400000000 ] - [ 0.0011260900000000, 0.0021707000000000, 0.0008623100000000 ] - [ -0.0051387500000000, -0.0023305200000000, 0.0040542300000000 ] - [ 0.0009931000000000, 0.0021468300000000, -0.0009398600000000 ] - [ 0.0065445000000000, -0.0011366600000000, 0.0013253600000000 ] - [ -0.0006585000000000, 0.0016981100000000, 0.0001481400000000 ] - [ 0.0005221400000000, -0.0010623700000000, -0.0001023600000000 ] - [ -0.0003671100000000, 0.0010720000000000, 0.0001421600000000 ] - [ -0.0007259300000000, 0.0017171200000000, -0.0011145300000000 ] - [ 0.0011144300000000, -0.0023026900000000, 0.0001404900000000 ] - [ -0.0007060900000000, 0.0012438000000000, -0.0004537600000000 ] - [ 0.0011701900000000, -0.0018576800000000, -0.0004422900000000 ] - [ -0.0005826800000000, 0.0220390700000000, 0.0029280400000000 ] - [ 0.0012266900000000, -0.0061763100000000, 0.0010241300000000 ] - [ -0.0029607300000000, 0.0062804300000000, -0.0025150600000000 ] - [ 0.0012867500000000, -0.0066040000000000, 0.0023108500000000 ] - [ -0.0104437400000000, 0.0334838900000000, 0.0182857200000000 ] - [ 0.0007524800000000, -0.0135318100000000, 0.0006141200000000 ] - [ 0.0009266100000000, 0.0021474000000000, 0.0032945500000000 ] - [ -0.0000641900000000, -0.0038976200000000, -0.0015278600000000 ] - [ -0.0007335100000000, -0.0017105900000000, -0.0009766200000000 ] - [ 0.0011071100000000, 0.0022758800000000, 0.0002796300000000 ] - [ -0.0007817200000000, -0.0012655800000000, -0.0003958200000000 ] - [ 0.0010901700000000, 0.0018092100000000, -0.0003917100000000 ] - [ -0.0001315800000000, 0.0029677500000000, -0.0009602200000000 ] - [ 0.0001402600000000, -0.0034327700000000, 0.0001984600000000 ] - [ -0.0004210700000000, 0.0017333100000000, -0.0002390200000000 ] - [ -0.0000928300000000, -0.0022461000000000, -0.0004353500000000 ] - [ -0.0000433100000000, 0.0040446600000000, -0.0002373600000000 ] - [ -0.0000186600000000, -0.0026394800000000, -0.0002698900000000 ] - [ -0.0000280000000000, 0.0014951300000000, -0.0002762700000000 ] - [ -0.0000233100000000, -0.0014497800000000, -0.0002679200000000 ] - [ -0.0003038400000000, 0.0035962500000000, 0.0001186300000000 ] - [ -0.0005116600000000, -0.0028558400000000, -0.0010341200000000 ] - [ 0.0000373500000000, 0.0023286000000000, -0.0006022100000000 ] - [ -0.0002858000000000, -0.0016731800000000, -0.0004056400000000 ] - [ 0.0006535800000000, 0.0208374000000000, -0.0026783700000000 ] - [ -0.0016231600000000, -0.0067569000000000, -0.0001676200000000 ] - [ 0.0025483300000000, 0.0056558300000000, 0.0033707100000000 ] - [ -0.0016774600000000, -0.0071930800000000, -0.0014811900000000 ] - [ 0.0042094000000000, -0.0067023600000000, 0.0068674700000000 ] - [ -0.0041210300000000, -0.0066496800000000, -0.0062607100000000 ] - [ 0.0020435100000000, -0.0015597000000000, -0.0043810200000000 ] - [ -0.0019904600000000, -0.0015640300000000, 0.0049003700000000 ] - [ -0.0001309900000000, 0.0123655600000000, 0.0001865200000000 ] - [ -0.0000296000000000, -0.0029059400000000, 0.0002679400000000 ] - [ -0.0000284000000000, 0.0080265100000000, 0.0002558700000000 ] - [ -0.0000278000000000, -0.0022580700000000, 0.0002668700000000 ] - [ -0.0058427900000000, -0.0011092300000000, -0.0019985400000000 ] - [ 0.0052756300000000, -0.0011218200000000, 0.0011993000000000 ] - [ -0.0040451400000000, -0.0015609100000000, 0.0019403300000000 ] - [ 0.0035060900000000, -0.0015840600000000, -0.0027385600000000 ] - [ -0.0014285300000000, -0.0005180900000000, 0.0004870000000000 ] - [ 0.0014827200000000, -0.0005310400000000, -0.0010166500000000 ] - [ -0.0011123300000000, 0.0000257100000000, -0.0010141000000000 ] - [ 0.0011568900000000, 0.0000189500000000, 0.0004717100000000 ] - [ 0.0100869000000000, -0.0044795300000000, 0.0006170500000000 ] - [ -0.0105619500000000, -0.0044697900000000, 0.0001624900000000 ] - [ 0.0016481200000000, -0.0000587000000000, 0.0006733500000000 ] - [ -0.0021829900000000, -0.0000692900000000, 0.0001180600000000 ] - [ 0.0003928900000000, 0.0113937300000000, -0.0003111000000000 ] - [ 0.0002748400000000, -0.0039658300000000, -0.0003926000000000 ] - [ 0.0002700200000000, 0.0033028600000000, -0.0003986300000000 ] - [ 0.0002675700000000, -0.0023494900000000, -0.0003960300000000 ] - [ 0.0002737100000000, 0.0080845300000000, 0.0003895200000000 ] - [ 0.0002626400000000, -0.0019688900000000, 0.0003952700000000 ] - [ 0.0002728000000000, 0.0017988900000000, 0.0004044900000000 ] - [ 0.0002662400000000, -0.0017856600000000, 0.0003921800000000 ] - [ -0.0003621100000000, -0.0129941900000000, 0.0001976400000000 ] - [ 0.0099907700000000, 0.0319959400000000, -0.0159421700000000 ] - [ 0.0004441700000000, -0.0033033600000000, 0.0023669900000000 ] - [ -0.0005509200000000, 0.0027050600000000, -0.0024618000000000 ] - [ -0.0199216800000000, 0.0316736600000000, -0.0040166700000000 ] - [ 0.0199954900000000, 0.0314026100000000, 0.0036675700000000 ] - [ -0.0011953700000000, 0.0003651700000000, 0.0020153800000000 ] - [ 0.0015036800000000, 0.0003844200000000, -0.0023890800000000 ] - [ -0.0000364500000000, -0.0071693300000000, 0.0001700800000000 ] - [ -0.0001648400000000, 0.0051284100000000, 0.0001902600000000 ] - [ -0.0001543000000000, -0.0029798000000000, 0.0002002900000000 ] - [ -0.0001553900000000, 0.0028053000000000, 0.0001929800000000 ] - [ 0.0044129700000000, -0.0001913100000000, 0.0015332200000000 ] - [ -0.0040886600000000, -0.0001662800000000, -0.0011447700000000 ] - [ 0.0041270400000000, 0.0004969300000000, -0.0009798100000000 ] - [ -0.0038317000000000, 0.0005193700000000, 0.0013661000000000 ] - [ -0.0002214400000000, -0.0431208300000000, -0.0001027400000000 ] - [ -0.0001449400000000, 0.0063053900000000, -0.0001958500000000 ] - [ -0.0001722500000000, -0.0095643300000000, -0.0002767100000000 ] - [ -0.0001455500000000, 0.0062820300000000, -0.0001907700000000 ] - [ 0.0006629900000000, -0.1550035900000000, -0.0010305700000000 ] - [ 0.0001794100000000, 0.0135040100000000, 0.0000110300000000 ] - [ 0.0001734100000000, -0.0095412200000000, 0.0000316300000000 ] - [ 0.0001677900000000, 0.0074995800000000, 0.0000285800000000 ] - [ 0.0001700900000000, -0.0040142900000000, -0.0000272100000000 ] - [ 0.0001630000000000, 0.0039888100000000, -0.0000212600000000 ] - [ 0.0001758000000000, -0.0036896500000000, -0.0000129700000000 ] - [ 0.0001654800000000, 0.0037882900000000, -0.0000271800000000 ] - [ -0.0039317500000000, -0.0000153900000000, -0.0020155100000000 ] - [ 0.0035687400000000, 0.0000253500000000, 0.0019480300000000 ] - [ -0.0007385200000000, 0.0000528600000000, -0.0003353900000000 ] - [ 0.0003990400000000, 0.0000736700000000, 0.0002983600000000 ] - [ 0.0018735400000000, 0.0138673500000000, -0.0125065300000000 ] - [ -0.0021273400000000, 0.0139043300000000, 0.0124886200000000 ] - [ 0.0101388700000000, 0.0139016100000000, 0.0158684000000000 ] - [ -0.0104357600000000, 0.0138692300000000, -0.0157121300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0028359700000000, 0.0035083400000000, 0.0033378900000000 ] - [ 0.0002697300000000, -0.0004492400000000, 0.0000543300000000 ] - [ -0.0044763400000000, -0.0011610400000000, 0.0024841900000000 ] - [ -0.0005854100000000, 0.0004509600000000, 0.0004443700000000 ] - [ -0.0002893000000000, -0.0018746600000000, -0.0072706500000000 ] - [ 0.0000556600000000, -0.0000450100000000, -0.0013771900000000 ] - [ 0.0002263400000000, -0.0000769600000000, 0.0027486700000000 ] - [ 0.0000700100000000, -0.0003046800000000, 0.0011491600000000 ] - [ 0.0028359700000000, -0.0035083400000000, 0.0033378900000000 ] - [ 0.0002697300000000, 0.0004492400000000, 0.0000543300000000 ] - [ -0.0044763400000000, 0.0011610400000000, 0.0024841900000000 ] - [ -0.0005854100000000, -0.0004509600000000, 0.0004443700000000 ] - [ -0.0002893000000000, 0.0018746600000000, -0.0072706500000000 ] - [ 0.0000556600000000, 0.0000450100000000, -0.0013771900000000 ] - [ 0.0002263400000000, 0.0000769600000000, 0.0027486700000000 ] - [ 0.0000700100000000, 0.0003046800000000, 0.0011491600000000 ] - [ -0.0015902700000000, -0.0012279300000000, 0.0005504200000000 ] - [ -0.0007215800000000, 0.0001253200000000, 0.0002417500000000 ] - [ 0.0008119800000000, 0.0008879500000000, -0.0018944400000000 ] - [ 0.0010233400000000, -0.0010293800000000, -0.0009742200000000 ] - [ -0.0057603600000000, 0.0015877500000000, 0.0153543700000000 ] - [ -0.0000822000000000, -0.0023075600000000, 0.0023484900000000 ] - [ -0.0005817600000000, -0.0017174300000000, -0.0078317100000000 ] - [ -0.0007019800000000, 0.0025689600000000, -0.0013595400000000 ] - [ -0.0044384600000000, 0.0114069800000000, 0.0229224600000000 ] - [ 0.0009817100000000, 0.0066413200000000, 0.0024059600000000 ] - [ -0.0011942500000000, 0.0006408200000000, -0.0051718500000000 ] - [ -0.0012766500000000, -0.0022579600000000, -0.0024234100000000 ] - [ -0.0007215800000000, -0.0001253200000000, 0.0002417500000000 ] - [ -0.0015902700000000, 0.0012279300000000, 0.0005504200000000 ] - [ 0.0010233400000000, 0.0010293800000000, -0.0009742200000000 ] - [ 0.0008119800000000, -0.0008879500000000, -0.0018944400000000 ] - [ -0.0054258200000000, -0.0039089500000000, 0.0009881900000000 ] - [ 0.0001909600000000, -0.0001447400000000, 0.0003218600000000 ] - [ 0.0000263300000000, -0.0000132400000000, -0.0017937500000000 ] - [ -0.0001503700000000, -0.0000773800000000, -0.0010887600000000 ] - [ -0.0004250900000000, 0.0000000000000000, 0.0070236400000000 ] - [ 0.0003777300000000, 0.0000000000000000, 0.0002083400000000 ] - [ -0.0001088100000000, 0.0000000000000000, -0.0043774700000000 ] - [ 0.0001127000000000, 0.0000000000000000, -0.0007626300000000 ] - [ -0.0054258200000000, 0.0039089500000000, 0.0009881900000000 ] - [ 0.0001909600000000, 0.0001447400000000, 0.0003218600000000 ] - [ 0.0000263300000000, 0.0000132400000000, -0.0017937500000000 ] - [ -0.0001503700000000, 0.0000773800000000, -0.0010887600000000 ] - [ -0.0057603600000000, -0.0015877500000000, 0.0153543700000000 ] - [ -0.0000822000000000, 0.0023075600000000, 0.0023484900000000 ] - [ -0.0005817600000000, 0.0017174300000000, -0.0078317100000000 ] - [ -0.0007019800000000, -0.0025689600000000, -0.0013595400000000 ] - [ -0.0014608200000000, 0.0027139200000000, 0.0071156900000000 ] - [ -0.0014608200000000, -0.0027139200000000, 0.0071156900000000 ] - [ 0.0015756300000000, -0.0009265500000000, -0.0043235300000000 ] - [ 0.0015756300000000, 0.0009265500000000, -0.0043235300000000 ] - [ 0.0112997100000000, 0.0000000000000000, 0.0152066500000000 ] - [ -0.0003573200000000, 0.0000000000000000, 0.0012736500000000 ] - [ 0.0012228400000000, 0.0000000000000000, -0.0102689900000000 ] - [ -0.0002233300000000, 0.0000000000000000, -0.0009019500000000 ] - [ -0.0034361200000000, -0.0024052000000000, 0.0003993900000000 ] - [ -0.0034361200000000, 0.0024052000000000, 0.0003993900000000 ] - [ 0.0021667800000000, 0.0018878200000000, -0.0028868600000000 ] - [ 0.0021667800000000, -0.0018878200000000, -0.0028868600000000 ] - [ 0.0018166900000000, 0.0012064900000000, 0.0012520300000000 ] - [ 0.0018166900000000, -0.0012064900000000, 0.0012520300000000 ] - [ -0.0010699300000000, -0.0004006500000000, -0.0018247200000000 ] - [ -0.0010699300000000, 0.0004006500000000, -0.0018247200000000 ] - [ 0.0055289600000000, -0.0022006800000000, 0.0028209300000000 ] - [ 0.0055289600000000, 0.0022006800000000, 0.0028209300000000 ] - [ -0.0008434800000000, 0.0006183600000000, -0.0010688400000000 ] - [ -0.0008434800000000, -0.0006183600000000, -0.0010688400000000 ] - [ 0.0164532100000000, 0.0000000000000000, 0.0230562000000000 ] - [ 0.0007282200000000, 0.0000000000000000, 0.0008428200000000 ] - [ 0.0020001400000000, 0.0000000000000000, -0.0051729900000000 ] - [ 0.0003244400000000, 0.0000000000000000, -0.0014264600000000 ] - [ 0.0093701900000000, 0.0000000000000000, 0.0018039000000000 ] - [ 0.0007978000000000, 0.0000000000000000, 0.0006191400000000 ] - [ -0.0047086100000000, 0.0000000000000000, -0.0038343800000000 ] - [ -0.0005011700000000, 0.0000000000000000, 0.0000609400000000 ] - [ 0.0009817100000000, -0.0066413200000000, 0.0024059600000000 ] - [ -0.0044384600000000, -0.0114069800000000, 0.0229224600000000 ] - [ -0.0012766500000000, 0.0022579600000000, -0.0024234100000000 ] - [ -0.0011942500000000, -0.0006408200000000, -0.0051718500000000 ] - [ -0.0091064500000000, 0.0102807300000000, -0.0163435700000000 ] - [ -0.0091064500000000, -0.0102807300000000, -0.0163435700000000 ] - [ 0.0015354200000000, -0.0013589300000000, 0.0051634700000000 ] - [ 0.0015354200000000, 0.0013589300000000, 0.0051634700000000 ] - [ 0.0177011000000000, 0.0000000000000000, -0.0135477400000000 ] - [ -0.0008206600000000, 0.0000000000000000, -0.0013953100000000 ] - [ -0.0023592200000000, 0.0000000000000000, 0.0046675500000000 ] - [ -0.0003115600000000, 0.0000000000000000, 0.0012846300000000 ] - [ 0.0033909200000000, 0.0013640000000000, 0.0012088100000000 ] - [ 0.0033909200000000, -0.0013640000000000, 0.0012088100000000 ] - [ -0.0028041400000000, -0.0019973400000000, 0.0006051200000000 ] - [ -0.0028041400000000, 0.0019973400000000, 0.0006051200000000 ] - [ -0.0361450000000000, 0.0000000000000000, 0.0270446700000000 ] - [ -0.0011645800000000, 0.0000000000000000, 0.0005692200000000 ] - [ 0.0139302900000000, 0.0000000000000000, 0.0272488100000000 ] - [ 0.0012597800000000, 0.0000000000000000, -0.0005065200000000 ] - [ 0.0029009200000000, 0.0000000000000000, -0.1448836000000000 ] - [ 0.0021779300000000, 0.0000000000000000, -0.0051849200000000 ] - [ 0.0001735100000000, 0.0000000000000000, 0.0153387900000000 ] - [ -0.0008216600000000, 0.0000000000000000, 0.0036299000000000 ] - [ 0.0043923300000000, 0.0000000000000000, -0.0004207800000000 ] - [ 0.0005543200000000, 0.0000000000000000, 0.0003452900000000 ] - [ -0.0014567200000000, 0.0000000000000000, 0.0030559400000000 ] - [ -0.0006277100000000, 0.0000000000000000, -0.0002532100000000 ] - [ -0.0014107400000000, -0.0019858400000000, -0.0045726000000000 ] - [ -0.0014107400000000, 0.0019858400000000, -0.0045726000000000 ] - [ -0.0000774200000000, -0.0003146200000000, 0.0025009900000000 ] - [ -0.0000774200000000, 0.0003146200000000, 0.0025009900000000 ] - [ 0.0038421300000000, -0.0157490600000000, 0.0078241800000000 ] - [ 0.0038421300000000, 0.0157490600000000, 0.0078241800000000 ] - [ 0.0032624500000000, 0.0125059100000000, 0.0077913500000000 ] - [ 0.0032624500000000, -0.0125059100000000, 0.0077913500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0028571400000000, -0.0035114300000000, -0.0033263300000000 ] - [ -0.0002704300000000, 0.0004511900000000, -0.0000511000000000 ] - [ 0.0044686200000000, 0.0011365000000000, -0.0024983700000000 ] - [ 0.0005874400000000, -0.0004532200000000, -0.0004502500000000 ] - [ 0.0002787400000000, 0.0018811500000000, 0.0072852200000000 ] - [ -0.0000559500000000, 0.0000454400000000, 0.0013793200000000 ] - [ -0.0002141000000000, 0.0000688200000000, -0.0027468700000000 ] - [ -0.0000697200000000, 0.0003069600000000, -0.0011505500000000 ] - [ -0.0028571400000000, 0.0035114300000000, -0.0033263300000000 ] - [ -0.0002704300000000, -0.0004511900000000, -0.0000511000000000 ] - [ 0.0044686200000000, -0.0011365000000000, -0.0024983700000000 ] - [ 0.0005874400000000, 0.0004532200000000, -0.0004502500000000 ] - [ 0.0002787400000000, -0.0018811500000000, 0.0072852200000000 ] - [ -0.0000559500000000, -0.0000454400000000, 0.0013793200000000 ] - [ -0.0002141000000000, -0.0000688200000000, -0.0027468700000000 ] - [ -0.0000697200000000, -0.0003069600000000, -0.0011505500000000 ] - [ 0.0019650400000000, 0.0006517400000000, -0.0013850100000000 ] - [ 0.0010972900000000, -0.0007059500000000, -0.0010799100000000 ] - [ -0.0004383200000000, -0.0014663100000000, 0.0010500300000000 ] - [ -0.0006480600000000, 0.0004561600000000, 0.0001322200000000 ] - [ 0.0059098500000000, -0.0004647900000000, -0.0151096300000000 ] - [ -0.0002969900000000, 0.0028967000000000, -0.0015123600000000 ] - [ 0.0001748700000000, 0.0022627100000000, 0.0086672700000000 ] - [ 0.0003258000000000, -0.0019965300000000, 0.0022070800000000 ] - [ 0.0045085400000000, -0.0112231500000000, -0.0217567800000000 ] - [ -0.0005995400000000, -0.0072615200000000, -0.0015672700000000 ] - [ 0.0015811200000000, -0.0012489500000000, 0.0060252800000000 ] - [ 0.0016629000000000, 0.0016901000000000, 0.0032669600000000 ] - [ 0.0010972900000000, 0.0007059500000000, -0.0010799100000000 ] - [ 0.0019650400000000, -0.0006517400000000, -0.0013850100000000 ] - [ -0.0006480600000000, -0.0004561600000000, 0.0001322200000000 ] - [ -0.0004383200000000, 0.0014663100000000, 0.0010500300000000 ] - [ 0.0050188100000000, 0.0033155400000000, -0.0018403000000000 ] - [ -0.0005734700000000, -0.0004300300000000, -0.0011665200000000 ] - [ -0.0004016800000000, -0.0005659200000000, 0.0009530700000000 ] - [ -0.0002258800000000, -0.0004973400000000, 0.0002530900000000 ] - [ 0.0003715800000000, 0.0000000000000000, -0.0075117400000000 ] - [ -0.0004249000000000, 0.0000000000000000, -0.0007366900000000 ] - [ 0.0000705800000000, 0.0000000000000000, 0.0038431600000000 ] - [ -0.0001595800000000, 0.0000000000000000, 0.0002284400000000 ] - [ 0.0050188100000000, -0.0033155400000000, -0.0018403000000000 ] - [ -0.0005734700000000, 0.0004300300000000, -0.0011665200000000 ] - [ -0.0004016800000000, 0.0005659200000000, 0.0009530700000000 ] - [ -0.0002258800000000, 0.0004973400000000, 0.0002530900000000 ] - [ 0.0059098500000000, 0.0004647900000000, -0.0151096300000000 ] - [ -0.0002969900000000, -0.0028967000000000, -0.0015123600000000 ] - [ 0.0001748700000000, -0.0022627100000000, 0.0086672700000000 ] - [ 0.0003258000000000, 0.0019965300000000, 0.0022070800000000 ] - [ 0.0015224500000000, -0.0027183000000000, -0.0066289700000000 ] - [ 0.0015224500000000, 0.0027183000000000, -0.0066289700000000 ] - [ -0.0015304000000000, 0.0009206400000000, 0.0048779000000000 ] - [ -0.0015304000000000, -0.0009206400000000, 0.0048779000000000 ] - [ -0.0106214200000000, 0.0000000000000000, -0.0145151200000000 ] - [ 0.0003180200000000, 0.0000000000000000, -0.0007397000000000 ] - [ -0.0012968300000000, 0.0000000000000000, 0.0108044300000000 ] - [ 0.0001740300000000, 0.0000000000000000, 0.0014276600000000 ] - [ 0.0029205700000000, 0.0024018600000000, -0.0011905800000000 ] - [ 0.0029205700000000, -0.0024018600000000, -0.0011905800000000 ] - [ -0.0027011400000000, -0.0018914400000000, 0.0020819800000000 ] - [ -0.0027011400000000, 0.0018914400000000, 0.0020819800000000 ] - [ -0.0017803100000000, -0.0012072700000000, -0.0017870500000000 ] - [ -0.0017803100000000, 0.0012072700000000, -0.0017870500000000 ] - [ 0.0011106100000000, 0.0003956400000000, 0.0012985900000000 ] - [ 0.0011106100000000, -0.0003956400000000, 0.0012985900000000 ] - [ -0.0060850100000000, 0.0022190000000000, -0.0020306500000000 ] - [ -0.0060850100000000, -0.0022190000000000, -0.0020306500000000 ] - [ 0.0003182500000000, -0.0006216800000000, 0.0018647700000000 ] - [ 0.0003182500000000, 0.0006216800000000, 0.0018647700000000 ] - [ -0.0166144600000000, 0.0000000000000000, -0.0241194200000000 ] - [ -0.0001992400000000, 0.0000000000000000, -0.0016404600000000 ] - [ -0.0014361800000000, 0.0000000000000000, 0.0043603500000000 ] - [ 0.0001976000000000, 0.0000000000000000, 0.0006363500000000 ] - [ -0.0088895400000000, 0.0000000000000000, -0.0010088300000000 ] - [ -0.0002770100000000, 0.0000000000000000, 0.0001777400000000 ] - [ 0.0052097500000000, 0.0000000000000000, 0.0046487500000000 ] - [ 0.0010321700000000, 0.0000000000000000, 0.0007357400000000 ] - [ -0.0005995400000000, 0.0072615200000000, -0.0015672700000000 ] - [ 0.0045085400000000, 0.0112231500000000, -0.0217567800000000 ] - [ 0.0016629000000000, -0.0016901000000000, 0.0032669600000000 ] - [ 0.0015811200000000, 0.0012489500000000, 0.0060252800000000 ] - [ 0.0094657800000000, -0.0103839800000000, 0.0160224500000000 ] - [ 0.0094657800000000, 0.0103839800000000, 0.0160224500000000 ] - [ -0.0012482700000000, 0.0013904500000000, -0.0055571900000000 ] - [ -0.0012482700000000, -0.0013904500000000, -0.0055571900000000 ] - [ -0.0179080000000000, 0.0000000000000000, 0.0139283500000000 ] - [ 0.0005185800000000, 0.0000000000000000, 0.0017741400000000 ] - [ 0.0020164500000000, 0.0000000000000000, -0.0042847900000000 ] - [ 0.0000048400000000, 0.0000000000000000, -0.0009037700000000 ] - [ -0.0030809100000000, -0.0013620100000000, -0.0008418200000000 ] - [ -0.0030809100000000, 0.0013620100000000, -0.0008418200000000 ] - [ 0.0031166400000000, 0.0019994700000000, -0.0002181000000000 ] - [ 0.0031166400000000, -0.0019994700000000, -0.0002181000000000 ] - [ 0.0363025000000000, 0.0000000000000000, -0.0276082200000000 ] - [ 0.0008571300000000, 0.0000000000000000, -0.0009472400000000 ] - [ -0.0140452400000000, 0.0000000000000000, -0.0275724400000000 ] - [ -0.0015669100000000, 0.0000000000000000, 0.0001232500000000 ] - [ -0.0035581000000000, 0.0000000000000000, 0.1457164200000000 ] - [ -0.0018583100000000, 0.0000000000000000, 0.0052410700000000 ] - [ 0.0001497100000000, 0.0000000000000000, -0.0152975800000000 ] - [ 0.0011632400000000, 0.0000000000000000, -0.0035901400000000 ] - [ -0.0040425500000000, 0.0000000000000000, 0.0003577200000000 ] - [ -0.0002212200000000, 0.0000000000000000, -0.0003950700000000 ] - [ 0.0018244700000000, 0.0000000000000000, -0.0030922200000000 ] - [ 0.0009732500000000, 0.0000000000000000, 0.0002146400000000 ] - [ 0.0010939700000000, 0.0019782300000000, 0.0045334900000000 ] - [ 0.0010939700000000, -0.0019782300000000, 0.0045334900000000 ] - [ -0.0002538000000000, 0.0003180000000000, -0.0025461000000000 ] - [ -0.0002538000000000, -0.0003180000000000, -0.0025461000000000 ] - [ -0.0041799200000000, 0.0158263500000000, -0.0077754400000000 ] - [ -0.0041799200000000, -0.0158263500000000, -0.0077754400000000 ] - [ -0.0036484500000000, -0.0124832200000000, -0.0078089500000000 ] - [ -0.0036484500000000, 0.0124832200000000, -0.0078089500000000 ]