# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cff979f9-eeac-479e-a5c0-f006715c6cdf/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 CsPr(SO4)2 / Pnna (52) / materials id 540686](https://mdr.nims.go.jp/datasets/a2f62768-4ac9-4dcf-93e7-f86575edffed) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.598287320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.997454050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.468450960000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.675065540000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.824934460000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.750000000000000, 0.500000000000000, 0.324934460000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.175065540000000 ] mass: 140.907650 - symbol: Cs # 5 coordinates: [ 0.076227880000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.423772120000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.923772120000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.576227880000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: S # 9 coordinates: [ 0.414182090000000, 0.415159010000000, 0.236923420000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.085817910000000, 0.584840990000000, 0.236923420000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.414182090000000, 0.084840990000000, 0.263076580000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.085817910000000, 0.915159010000000, 0.263076580000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.585817910000000, 0.584840990000000, 0.763076580000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.914182090000000, 0.415159010000000, 0.763076580000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.585817910000000, 0.915159010000000, 0.736923420000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.914182090000000, 0.084840990000000, 0.736923420000000 ] mass: 32.065000 - symbol: O # 17 coordinates: [ 0.403631280000000, 0.518059510000000, 0.305786380000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.096368720000000, 0.481940490000000, 0.305786380000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.403631280000000, 0.981940490000000, 0.194213620000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.096368720000000, 0.018059510000000, 0.194213620000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.596368720000000, 0.481940490000000, 0.694213620000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.903631280000000, 0.518059510000000, 0.694213620000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.596368720000000, 0.018059510000000, 0.805786380000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.903631280000000, 0.981940490000000, 0.805786380000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.562855680000000, 0.386104700000000, 0.223485620000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.937144320000000, 0.613895300000000, 0.223485620000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.562855680000000, 0.113895300000000, 0.276514380000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.937144320000000, 0.886104700000000, 0.276514380000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.437144320000000, 0.613895300000000, 0.776514380000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.062855680000000, 0.386104700000000, 0.776514380000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.437144320000000, 0.886104700000000, 0.723485620000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.062855680000000, 0.113895300000000, 0.723485620000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.341481860000000, 0.360345140000000, 0.433322110000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.158518140000000, 0.639654860000000, 0.433322110000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.341481860000000, 0.139654860000000, 0.066677890000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.158518140000000, 0.860345140000000, 0.066677890000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.658518140000000, 0.639654860000000, 0.566677890000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.841481860000000, 0.360345140000000, 0.566677890000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.658518140000000, 0.860345140000000, 0.933322110000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.841481860000000, 0.139654860000000, 0.933322110000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.347530030000000, 0.397900900000000, 0.996571590000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.152469970000000, 0.602099100000000, 0.996571590000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.347530030000000, 0.102099100000000, 0.503428410000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.152469970000000, 0.897900900000000, 0.503428410000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.652469970000000, 0.602099100000000, 0.003428410000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.847530030000000, 0.397900900000000, 0.003428410000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.652469970000000, 0.897900900000000, 0.496571590000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.847530030000000, 0.102099100000000, 0.496571590000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.104185253750041, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.071441563332012, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182867142325073 ] # c*unit_cell: lattice: - [ 9.598287320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.997454050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.468450960000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.675065540000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.824934460000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.750000000000000, 0.500000000000000, 0.324934460000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.175065540000000 ] mass: 140.907650 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.076227880000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.423772120000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.923772120000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.576227880000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.414182090000000, 0.415159010000000, 0.236923420000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.085817910000000, 0.584840990000000, 0.236923420000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.414182090000000, 0.084840990000000, 0.263076580000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.085817910000000, 0.915159010000000, 0.263076580000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.585817910000000, 0.584840990000000, 0.763076580000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.914182090000000, 0.415159010000000, 0.763076580000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.585817910000000, 0.915159010000000, 0.736923420000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.914182090000000, 0.084840990000000, 0.736923420000000 ] mass: 32.065000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.403631280000000, 0.518059510000000, 0.305786380000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.096368720000000, 0.481940490000000, 0.305786380000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.403631280000000, 0.981940490000000, 0.194213620000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.096368720000000, 0.018059510000000, 0.194213620000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.596368720000000, 0.481940490000000, 0.694213620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.903631280000000, 0.518059510000000, 0.694213620000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.596368720000000, 0.018059510000000, 0.805786380000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.903631280000000, 0.981940490000000, 0.805786380000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.562855680000000, 0.386104700000000, 0.223485620000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.937144320000000, 0.613895300000000, 0.223485620000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.562855680000000, 0.113895300000000, 0.276514380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.937144320000000, 0.886104700000000, 0.276514380000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.437144320000000, 0.613895300000000, 0.776514380000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.062855680000000, 0.386104700000000, 0.776514380000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.437144320000000, 0.886104700000000, 0.723485620000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.062855680000000, 0.113895300000000, 0.723485620000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.341481860000000, 0.360345140000000, 0.433322110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.158518140000000, 0.639654860000000, 0.433322110000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.341481860000000, 0.139654860000000, 0.066677890000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.158518140000000, 0.860345140000000, 0.066677890000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.658518140000000, 0.639654860000000, 0.566677890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.841481860000000, 0.360345140000000, 0.566677890000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.658518140000000, 0.860345140000000, 0.933322110000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.841481860000000, 0.139654860000000, 0.933322110000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.347530030000000, 0.397900900000000, 0.996571590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.152469970000000, 0.602099100000000, 0.996571590000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.347530030000000, 0.102099100000000, 0.503428410000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.152469970000000, 0.897900900000000, 0.503428410000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.652469970000000, 0.602099100000000, 0.003428410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.847530030000000, 0.397900900000000, 0.003428410000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.652469970000000, 0.897900900000000, 0.496571590000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.847530030000000, 0.102099100000000, 0.496571590000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 9.598287320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.997454050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.936901920000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.337532770000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.837532770000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.412467230000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.250000000000000, 0.000000000000000, 0.912467230000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.162467230000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.662467230000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.750000000000000, 0.000000000000000, 0.087532770000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.587532770000000 ] mass: 140.907650 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.076227880000000, 0.250000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.076227880000000, 0.250000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.423772120000000, 0.750000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.423772120000000, 0.750000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.923772120000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.923772120000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.576227880000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.576227880000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.414182090000000, 0.415159010000000, 0.118461710000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.414182090000000, 0.415159010000000, 0.618461710000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.085817910000000, 0.584840990000000, 0.118461710000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.085817910000000, 0.584840990000000, 0.618461710000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.414182090000000, 0.084840990000000, 0.131538290000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.414182090000000, 0.084840990000000, 0.631538290000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.085817910000000, 0.915159010000000, 0.131538290000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.085817910000000, 0.915159010000000, 0.631538290000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.585817910000000, 0.584840990000000, 0.381538290000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.585817910000000, 0.584840990000000, 0.881538290000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.914182090000000, 0.415159010000000, 0.381538290000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.914182090000000, 0.415159010000000, 0.881538290000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.585817910000000, 0.915159010000000, 0.368461710000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.585817910000000, 0.915159010000000, 0.868461710000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.914182090000000, 0.084840990000000, 0.368461710000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.914182090000000, 0.084840990000000, 0.868461710000000 ] mass: 32.065000 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.403631280000000, 0.518059510000000, 0.152893190000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.403631280000000, 0.518059510000000, 0.652893190000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.096368720000000, 0.481940490000000, 0.152893190000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.096368720000000, 0.481940490000000, 0.652893190000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.403631280000000, 0.981940490000000, 0.097106810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.403631280000000, 0.981940490000000, 0.597106810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.096368720000000, 0.018059510000000, 0.097106810000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.096368720000000, 0.018059510000000, 0.597106810000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.596368720000000, 0.481940490000000, 0.347106810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.596368720000000, 0.481940490000000, 0.847106810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.903631280000000, 0.518059510000000, 0.347106810000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.903631280000000, 0.518059510000000, 0.847106810000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.596368720000000, 0.018059510000000, 0.402893190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.596368720000000, 0.018059510000000, 0.902893190000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.903631280000000, 0.981940490000000, 0.402893190000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.903631280000000, 0.981940490000000, 0.902893190000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.562855680000000, 0.386104700000000, 0.111742810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.562855680000000, 0.386104700000000, 0.611742810000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.937144320000000, 0.613895300000000, 0.111742810000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.937144320000000, 0.613895300000000, 0.611742810000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.562855680000000, 0.113895300000000, 0.138257190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.562855680000000, 0.113895300000000, 0.638257190000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.937144320000000, 0.886104700000000, 0.138257190000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.937144320000000, 0.886104700000000, 0.638257190000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.437144320000000, 0.613895300000000, 0.388257190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.437144320000000, 0.613895300000000, 0.888257190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.062855680000000, 0.386104700000000, 0.388257190000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.062855680000000, 0.386104700000000, 0.888257190000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.437144320000000, 0.886104700000000, 0.361742810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.437144320000000, 0.886104700000000, 0.861742810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.062855680000000, 0.113895300000000, 0.361742810000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.062855680000000, 0.113895300000000, 0.861742810000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.341481860000000, 0.360345140000000, 0.216661055000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.341481860000000, 0.360345140000000, 0.716661055000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.158518140000000, 0.639654860000000, 0.216661055000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.158518140000000, 0.639654860000000, 0.716661055000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.341481860000000, 0.139654860000000, 0.033338945000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.341481860000000, 0.139654860000000, 0.533338945000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.158518140000000, 0.860345140000000, 0.033338945000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.158518140000000, 0.860345140000000, 0.533338945000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.658518140000000, 0.639654860000000, 0.283338945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.658518140000000, 0.639654860000000, 0.783338945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.841481860000000, 0.360345140000000, 0.283338945000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.841481860000000, 0.360345140000000, 0.783338945000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.658518140000000, 0.860345140000000, 0.466661055000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.658518140000000, 0.860345140000000, 0.966661055000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.841481860000000, 0.139654860000000, 0.466661055000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.841481860000000, 0.139654860000000, 0.966661055000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.347530030000000, 0.397900900000000, 0.498285795000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.347530030000000, 0.397900900000000, 0.998285795000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.152469970000000, 0.602099100000000, 0.498285795000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.152469970000000, 0.602099100000000, 0.998285795000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.347530030000000, 0.102099100000000, 0.251714205000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.347530030000000, 0.102099100000000, 0.751714205000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.152469970000000, 0.897900900000000, 0.251714205000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.152469970000000, 0.897900900000000, 0.751714205000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.652469970000000, 0.602099100000000, 0.001714205000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.652469970000000, 0.602099100000000, 0.501714205000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.847530030000000, 0.397900900000000, 0.001714205000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.847530030000000, 0.397900900000000, 0.501714205000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.652469970000000, 0.897900900000000, 0.248285795000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.652469970000000, 0.897900900000000, 0.748285795000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.847530030000000, 0.102099100000000, 0.248285795000000 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.847530030000000, 0.102099100000000, 0.748285795000000 ] mass: 15.999400 reduced_to: 95displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1033257600000000, -0.0056784800000000, 0.0001858700000000 ] - [ -0.0090886100000000, 0.0052399800000000, -0.0000735900000000 ] - [ -0.0017486800000000, -0.0001474800000000, 0.0000740600000000 ] - [ -0.0012355200000000, -0.0004017400000000, 0.0000740100000000 ] - [ 0.0210140200000000, -0.0015014700000000, -0.0000084100000000 ] - [ 0.0099392100000000, -0.0025926200000000, 0.0001095000000000 ] - [ 0.0013767200000000, -0.0000522300000000, -0.0000764300000000 ] - [ 0.0013765900000000, 0.0001461000000000, -0.0000703200000000 ] - [ -0.0014144600000000, 0.0022345600000000, 0.0017399400000000 ] - [ -0.0011277300000000, 0.0014853200000000, -0.0016100200000000 ] - [ -0.0017959900000000, 0.0022318400000000, -0.0017451900000000 ] - [ -0.0015041900000000, 0.0014853500000000, 0.0016161800000000 ] - [ 0.0027713100000000, -0.0025995500000000, -0.0003986400000000 ] - [ 0.0007000700000000, -0.0008479500000000, 0.0003269500000000 ] - [ 0.0031208800000000, -0.0026151100000000, 0.0003998400000000 ] - [ 0.0010594900000000, -0.0008436800000000, -0.0003262300000000 ] - [ 0.0094452200000000, -0.0209862300000000, -0.0281301400000000 ] - [ 0.0077976700000000, -0.0017309600000000, 0.0205509300000000 ] - [ 0.0082603400000000, -0.0209630800000000, 0.0299164700000000 ] - [ 0.0066052900000000, -0.0017272200000000, -0.0188108400000000 ] - [ 0.0002596700000000, -0.0009012500000000, -0.0011235300000000 ] - [ 0.0002951800000000, -0.0004782300000000, -0.0006199300000000 ] - [ -0.0010463900000000, -0.0008560300000000, -0.0007193700000000 ] - [ -0.0010119400000000, -0.0004319400000000, -0.0012191300000000 ] - [ 0.0436985600000000, 0.0102493800000000, 0.0034844300000000 ] - [ 0.0005734600000000, 0.0013734500000000, -0.0018689000000000 ] - [ 0.0447747700000000, 0.0099410600000000, -0.0052037300000000 ] - [ 0.0019110400000000, 0.0014349600000000, 0.0000218100000000 ] - [ 0.0002829700000000, 0.0008395200000000, 0.0008287200000000 ] - [ -0.0001423800000000, 0.0000586700000000, 0.0009532300000000 ] - [ 0.0015989400000000, 0.0007830300000000, 0.0010089200000000 ] - [ 0.0011698000000000, 0.0000077600000000, 0.0008884200000000 ] - [ 0.0094756400000000, 0.0065137900000000, -0.0043677800000000 ] - [ 0.0007068000000000, -0.0015394000000000, -0.0056255400000000 ] - [ 0.0093362300000000, 0.0063569700000000, 0.0034074700000000 ] - [ 0.0008809700000000, -0.0016863700000000, 0.0051835800000000 ] - [ 0.0001205800000000, 0.0002102500000000, 0.0004349100000000 ] - [ 0.0000841700000000, 0.0000775800000000, 0.0002889400000000 ] - [ 0.0003154000000000, 0.0003338300000000, 0.0000180100000000 ] - [ 0.0002791100000000, 0.0002020100000000, 0.0001626600000000 ] - [ -0.0165334000000000, -0.0010650700000000, 0.0025605700000000 ] - [ -0.0009435200000000, -0.0006280500000000, 0.0006214200000000 ] - [ -0.0165744200000000, -0.0008618400000000, -0.0021029300000000 ] - [ -0.0011479500000000, -0.0005097300000000, -0.0001698100000000 ] - [ -0.0002193400000000, -0.0001345800000000, -0.0004018100000000 ] - [ -0.0000857900000000, 0.0001084300000000, -0.0002961800000000 ] - [ -0.0004164300000000, -0.0002561800000000, -0.0000506500000000 ] - [ -0.0002824500000000, -0.0000144000000000, -0.0001560300000000 ] - [ -0.0075951600000000, 0.0029973600000000, 0.0023880100000000 ] - [ -0.0049441100000000, 0.0003824100000000, -0.0026790000000000 ] - [ -0.0063501100000000, 0.0025387600000000, -0.0024118400000000 ] - [ -0.0036698500000000, -0.0000844900000000, 0.0026659000000000 ] - [ -0.0007047700000000, 0.0003250000000000, 0.0001649300000000 ] - [ -0.0006591300000000, 0.0001675300000000, -0.0000184400000000 ] - [ 0.0006347800000000, 0.0007858000000000, -0.0001393500000000 ] - [ 0.0006810900000000, 0.0006287300000000, 0.0000411400000000 ] - [ 0.0050442000000000, 0.0138126200000000, 0.0039806600000000 ] - [ 0.0008349100000000, -0.0005084900000000, 0.0004405000000000 ] - [ 0.0029660900000000, 0.0135766100000000, -0.0037454300000000 ] - [ -0.0005243200000000, -0.0000532900000000, -0.0004152100000000 ] - [ 0.0005574500000000, -0.0005402100000000, -0.0000642400000000 ] - [ 0.0005724300000000, -0.0000531900000000, -0.0000820900000000 ] - [ -0.0007897600000000, -0.0009981200000000, 0.0000407600000000 ] - [ -0.0007713200000000, -0.0005126100000000, 0.0000574000000000 ] - [ 0.0058522400000000, 0.0002104400000000, 0.0004256800000000 ] - [ 0.0016836100000000, 0.0012594400000000, -0.0055380300000000 ] - [ 0.0054358300000000, -0.0003147000000000, -0.0004851900000000 ] - [ 0.0013553900000000, 0.0006750200000000, 0.0056481900000000 ] - [ 0.0006285500000000, 0.0001223300000000, 0.0001155400000000 ] - [ 0.0005964400000000, 0.0000667300000000, -0.0001320400000000 ] - [ 0.0003035500000000, 0.0007099100000000, -0.0001862400000000 ] - [ 0.0002708300000000, 0.0006533200000000, 0.0000599800000000 ] - [ -0.0104634600000000, -0.0034935000000000, 0.0058867600000000 ] - [ -0.0011085600000000, -0.0005494300000000, 0.0002762500000000 ] - [ -0.0101255700000000, -0.0028483100000000, -0.0059429500000000 ] - [ -0.0007899000000000, 0.0000325000000000, -0.0003536500000000 ] - [ -0.0008361600000000, -0.0000734500000000, -0.0000640400000000 ] - [ -0.0005610800000000, 0.0002961400000000, 0.0000371200000000 ] - [ -0.0005126200000000, -0.0006529800000000, 0.0001354300000000 ] - [ -0.0002363900000000, -0.0002882400000000, 0.0000348300000000 ] - [ 0.0043321000000000, -0.0063054400000000, 0.0013858100000000 ] - [ 0.0034251100000000, 0.0023698400000000, 0.0101473800000000 ] - [ 0.0048419200000000, -0.0057994900000000, -0.0016065000000000 ] - [ 0.0040085600000000, 0.0027084700000000, -0.0106196900000000 ] - [ 0.0000705600000000, 0.0006315100000000, 0.0001196300000000 ] - [ 0.0000080500000000, 0.0003561100000000, 0.0000151800000000 ] - [ 0.0006489200000000, 0.0002860900000000, 0.0003342600000000 ] - [ 0.0005869500000000, 0.0000101100000000, 0.0004362800000000 ] - [ -0.0010217300000000, -0.0000197500000000, 0.0004360900000000 ] - [ -0.0097934700000000, -0.0001946200000000, -0.0085781300000000 ] - [ -0.0016132300000000, -0.0003645700000000, 0.0000335200000000 ] - [ -0.0103583000000000, -0.0004996200000000, 0.0089772700000000 ] - [ -0.0001729200000000, -0.0004541900000000, 0.0000351600000000 ] - [ 0.0000050500000000, -0.0002504700000000, -0.0001682200000000 ] - [ -0.0007530800000000, -0.0001035100000000, -0.0004857400000000 ] - [ -0.0005747800000000, 0.0000969000000000, -0.0002853900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0056676400000000, -0.1180291800000000, -0.0001004100000000 ] - [ 0.0052402100000000, -0.0080195700000000, -0.0000576000000000 ] - [ 0.0001479100000000, 0.0048690600000000, 0.0000741200000000 ] - [ 0.0004018700000000, 0.0031329400000000, 0.0000695900000000 ] - [ -0.0015016900000000, -0.0085527400000000, 0.0000668600000000 ] - [ -0.0025921200000000, -0.0081162000000000, 0.0000736500000000 ] - [ -0.0001462200000000, 0.0031206800000000, -0.0000748600000000 ] - [ 0.0000522000000000, 0.0031205300000000, -0.0000679000000000 ] - [ 0.0024251000000000, 0.0027244000000000, 0.0029548800000000 ] - [ 0.0012405000000000, 0.0017033600000000, -0.0022521300000000 ] - [ 0.0020780500000000, 0.0027253400000000, -0.0029802800000000 ] - [ 0.0008803300000000, 0.0016997600000000, 0.0022660800000000 ] - [ -0.0028272500000000, 0.0026026800000000, 0.0003653000000000 ] - [ -0.0007859500000000, 0.0007179600000000, -0.0001210400000000 ] - [ -0.0024454200000000, 0.0026029900000000, -0.0003622400000000 ] - [ -0.0004231700000000, 0.0007288700000000, 0.0001225600000000 ] - [ -0.0204632300000000, -0.0248337100000000, 0.0323619400000000 ] - [ -0.0112789600000000, -0.0098860400000000, -0.0254508900000000 ] - [ -0.0218589300000000, -0.0253250800000000, -0.0306307300000000 ] - [ -0.0125968900000000, -0.0098999900000000, 0.0272944200000000 ] - [ 0.0001168400000000, 0.0037860200000000, 0.0001977500000000 ] - [ 0.0001332400000000, 0.0033459600000000, -0.0019795100000000 ] - [ -0.0012036200000000, 0.0038349200000000, -0.0020423400000000 ] - [ -0.0011852400000000, 0.0033951800000000, 0.0001614900000000 ] - [ 0.0322278500000000, -0.0157260900000000, -0.0029706000000000 ] - [ -0.0007306400000000, -0.0036890800000000, -0.0015590300000000 ] - [ 0.0334040300000000, -0.0155848500000000, 0.0011255200000000 ] - [ 0.0005872500000000, -0.0036276700000000, -0.0002526100000000 ] - [ 0.0002969700000000, 0.0037618200000000, 0.0010338300000000 ] - [ -0.0003379200000000, 0.0022610900000000, 0.0009019900000000 ] - [ 0.0015973200000000, 0.0037095600000000, 0.0007964400000000 ] - [ 0.0009713800000000, 0.0022116800000000, 0.0009286700000000 ] - [ 0.0044044000000000, 0.0176585800000000, -0.0039170200000000 ] - [ -0.0000328700000000, 0.0088448700000000, 0.0049235100000000 ] - [ 0.0045089500000000, 0.0176970000000000, 0.0033308900000000 ] - [ 0.0001614200000000, 0.0087280200000000, -0.0053921200000000 ] - [ -0.0002177800000000, -0.0022899800000000, -0.0003484700000000 ] - [ -0.0001179100000000, -0.0021295000000000, -0.0000205300000000 ] - [ -0.0000219500000000, -0.0021667900000000, 0.0008085800000000 ] - [ 0.0000789000000000, -0.0020062500000000, 0.0004734300000000 ] - [ -0.0034071500000000, 0.0109829900000000, 0.0031955700000000 ] - [ 0.0004778800000000, 0.0021303200000000, 0.0006556100000000 ] - [ -0.0036130600000000, 0.0110612700000000, -0.0027165600000000 ] - [ 0.0002814300000000, 0.0022513500000000, -0.0002021400000000 ] - [ -0.0002180900000000, -0.0022124400000000, -0.0006891800000000 ] - [ 0.0000134200000000, -0.0013103900000000, -0.0005262400000000 ] - [ -0.0004104100000000, -0.0023358600000000, 0.0002318000000000 ] - [ -0.0001813500000000, -0.0014351100000000, 0.0000709600000000 ] - [ 0.0066163500000000, 0.0054590500000000, -0.0032712200000000 ] - [ 0.0063013200000000, 0.0020567100000000, 0.0046471600000000 ] - [ 0.0079308000000000, 0.0050650600000000, 0.0032657200000000 ] - [ 0.0076124500000000, 0.0015920300000000, -0.0046700300000000 ] - [ -0.0003939800000000, -0.0015402100000000, -0.0003863500000000 ] - [ -0.0004575300000000, -0.0013761400000000, 0.0001793600000000 ] - [ 0.0009492800000000, -0.0010778900000000, 0.0004161200000000 ] - [ 0.0008850900000000, -0.0009135300000000, -0.0001558900000000 ] - [ 0.0027672100000000, 0.0186935800000000, 0.0040376000000000 ] - [ 0.0003084000000000, 0.0011219900000000, 0.0004132500000000 ] - [ 0.0008642600000000, 0.0187775700000000, -0.0038561800000000 ] - [ -0.0010349300000000, 0.0015738500000000, -0.0003923300000000 ] - [ 0.0001706700000000, -0.0015854200000000, -0.0001879200000000 ] - [ 0.0004663300000000, -0.0007860400000000, -0.0001031300000000 ] - [ -0.0011631200000000, -0.0020413400000000, 0.0001609600000000 ] - [ -0.0008716500000000, -0.0012465100000000, 0.0000767100000000 ] - [ 0.0015867100000000, 0.0240222700000000, -0.0025972700000000 ] - [ -0.0002241700000000, 0.0015684500000000, 0.0071806200000000 ] - [ 0.0009262600000000, 0.0242030200000000, 0.0021532300000000 ] - [ -0.0005410500000000, 0.0009851900000000, -0.0070830000000000 ] - [ 0.0004088700000000, -0.0020322600000000, -0.0002850700000000 ] - [ 0.0005131000000000, -0.0023783600000000, 0.0007710400000000 ] - [ 0.0000833100000000, -0.0014452700000000, 0.0002232000000000 ] - [ 0.0001900800000000, -0.0017962500000000, -0.0008457300000000 ] - [ -0.0069090000000000, 0.0024103700000000, 0.0033773300000000 ] - [ -0.0000000900000000, 0.0010918100000000, -0.0003799400000000 ] - [ -0.0065699400000000, 0.0029780900000000, -0.0034459000000000 ] - [ 0.0003243000000000, 0.0016695800000000, 0.0003053600000000 ] - [ -0.0000827900000000, -0.0014318000000000, 0.0000560400000000 ] - [ -0.0002613000000000, -0.0007771900000000, 0.0003691300000000 ] - [ 0.0002461400000000, -0.0020171900000000, 0.0000082400000000 ] - [ 0.0000681200000000, -0.0013640100000000, -0.0003008500000000 ] - [ -0.0017658500000000, 0.0155440500000000, -0.0018383000000000 ] - [ -0.0002790100000000, 0.0053796600000000, -0.0085141700000000 ] - [ -0.0014672500000000, 0.0161893300000000, 0.0019257800000000 ] - [ 0.0003313100000000, 0.0057850200000000, 0.0080510900000000 ] - [ -0.0001060800000000, -0.0016352900000000, -0.0001429500000000 ] - [ -0.0003479700000000, -0.0008367300000000, 0.0007249500000000 ] - [ 0.0004802000000000, -0.0019857700000000, 0.0006091900000000 ] - [ 0.0002340100000000, -0.0011809900000000, -0.0002711200000000 ] - [ 0.0005896200000000, 0.0014755900000000, 0.0005445300000000 ] - [ -0.0072286700000000, 0.0034646300000000, -0.0045497200000000 ] - [ 0.0000061500000000, 0.0011210900000000, -0.0000962200000000 ] - [ -0.0078017000000000, 0.0031138300000000, 0.0050197100000000 ] - [ 0.0000323500000000, -0.0014379300000000, -0.0000537500000000 ] - [ 0.0001389300000000, -0.0009709800000000, -0.0001812100000000 ] - [ -0.0005461100000000, -0.0010910300000000, -0.0004018900000000 ] - [ -0.0004414300000000, -0.0006263400000000, -0.0002772000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1436096200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0242162300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024717400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025124500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061273600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048043200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000492800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000566100000000 ] - [ 0.0025179700000000, 0.0034917100000000, 0.0003104200000000 ] - [ -0.0014003800000000, -0.0026748000000000, 0.0011491100000000 ] - [ -0.0025179700000000, -0.0034917100000000, 0.0003104200000000 ] - [ 0.0014003800000000, 0.0026748000000000, 0.0011491100000000 ] - [ -0.0002101000000000, 0.0007257500000000, -0.0031853700000000 ] - [ -0.0000806500000000, -0.0002867900000000, 0.0023941500000000 ] - [ 0.0002101000000000, -0.0007257500000000, -0.0031853700000000 ] - [ 0.0000806500000000, 0.0002867900000000, 0.0023941500000000 ] - [ -0.0250537100000000, 0.0282546200000000, 0.0386787800000000 ] - [ 0.0203713700000000, -0.0051536000000000, 0.0379864300000000 ] - [ 0.0250537100000000, -0.0282546200000000, 0.0386787800000000 ] - [ -0.0203713700000000, 0.0051536000000000, 0.0379864300000000 ] - [ -0.0000170000000000, 0.0012303400000000, -0.0017809800000000 ] - [ 0.0012622900000000, -0.0009946200000000, 0.0004542300000000 ] - [ 0.0000170000000000, -0.0012303400000000, -0.0017809800000000 ] - [ -0.0012622900000000, 0.0009946200000000, 0.0004542300000000 ] - [ 0.0106692500000000, -0.0023993400000000, -0.0102519600000000 ] - [ -0.0011161800000000, 0.0008685400000000, 0.0074450200000000 ] - [ -0.0106692500000000, 0.0023993400000000, -0.0102519600000000 ] - [ 0.0011161800000000, -0.0008685400000000, 0.0074450200000000 ] - [ -0.0007609100000000, 0.0002621700000000, -0.0010015200000000 ] - [ -0.0005346600000000, -0.0000067600000000, 0.0028502700000000 ] - [ 0.0007609100000000, -0.0002621700000000, -0.0010015200000000 ] - [ 0.0005346600000000, 0.0000067600000000, 0.0028502700000000 ] - [ -0.0034147500000000, -0.0068286200000000, 0.0112225000000000 ] - [ -0.0026351400000000, -0.0017888300000000, -0.0103864700000000 ] - [ 0.0034147500000000, 0.0068286200000000, 0.0112225000000000 ] - [ 0.0026351400000000, 0.0017888300000000, -0.0103864700000000 ] - [ -0.0000261300000000, -0.0003079300000000, 0.0001638600000000 ] - [ -0.0001736400000000, 0.0002241200000000, 0.0001936500000000 ] - [ 0.0000261300000000, 0.0003079300000000, 0.0001638600000000 ] - [ 0.0001736400000000, -0.0002241200000000, 0.0001936500000000 ] - [ -0.0020205500000000, 0.0024002500000000, 0.0063303200000000 ] - [ 0.0004287700000000, -0.0010812600000000, -0.0034079900000000 ] - [ 0.0020205500000000, -0.0024002500000000, 0.0063303200000000 ] - [ -0.0004287700000000, 0.0010812600000000, -0.0034079900000000 ] - [ 0.0001766500000000, 0.0001075900000000, 0.0002458700000000 ] - [ 0.0000232300000000, -0.0000540500000000, -0.0007288200000000 ] - [ -0.0001766500000000, -0.0001075900000000, 0.0002458700000000 ] - [ -0.0000232300000000, 0.0000540500000000, -0.0007288200000000 ] - [ 0.0113878900000000, -0.0049264100000000, -0.0037723800000000 ] - [ -0.0106531600000000, 0.0014803900000000, -0.0049323200000000 ] - [ -0.0113878900000000, 0.0049264100000000, -0.0037723800000000 ] - [ 0.0106531600000000, -0.0014803900000000, -0.0049323200000000 ] - [ -0.0002541900000000, -0.0005764000000000, 0.0002496400000000 ] - [ -0.0010123800000000, 0.0000305100000000, -0.0002742500000000 ] - [ 0.0002541900000000, 0.0005764000000000, 0.0002496400000000 ] - [ 0.0010123800000000, -0.0000305100000000, -0.0002742500000000 ] - [ 0.0019908300000000, 0.0045419200000000, 0.0078814700000000 ] - [ 0.0008122300000000, -0.0005574300000000, -0.0032024600000000 ] - [ -0.0019908300000000, -0.0045419200000000, 0.0078814700000000 ] - [ -0.0008122300000000, 0.0005574300000000, -0.0032024600000000 ] - [ 0.0006925900000000, 0.0001812600000000, 0.0007299800000000 ] - [ 0.0006883300000000, 0.0001374400000000, -0.0007612300000000 ] - [ -0.0006925900000000, -0.0001812600000000, 0.0007299800000000 ] - [ -0.0006883300000000, -0.0001374400000000, -0.0007612300000000 ] - [ 0.0013080500000000, 0.0000453000000000, 0.0044818900000000 ] - [ 0.0013824500000000, 0.0025079000000000, -0.0106972900000000 ] - [ -0.0013080500000000, -0.0000453000000000, 0.0044818900000000 ] - [ -0.0013824500000000, -0.0025079000000000, -0.0106972900000000 ] - [ 0.0004359200000000, -0.0012932900000000, -0.0001989000000000 ] - [ -0.0001475200000000, 0.0008005200000000, -0.0001577200000000 ] - [ -0.0004359200000000, 0.0012932900000000, -0.0001989000000000 ] - [ 0.0001475200000000, -0.0008005200000000, -0.0001577200000000 ] - [ -0.0039363300000000, -0.0005304100000000, 0.0052683500000000 ] - [ 0.0007744100000000, -0.0001967800000000, -0.0032008900000000 ] - [ 0.0039363300000000, 0.0005304100000000, 0.0052683500000000 ] - [ -0.0007744100000000, 0.0001967800000000, -0.0032008900000000 ] - [ -0.0001062400000000, -0.0001741900000000, 0.0007516600000000 ] - [ -0.0002023800000000, 0.0006807900000000, -0.0007570300000000 ] - [ 0.0001062400000000, 0.0001741900000000, 0.0007516600000000 ] - [ 0.0002023800000000, -0.0006807900000000, -0.0007570300000000 ] - [ 0.0012985700000000, -0.0114338300000000, 0.0053340000000000 ] - [ -0.0022651100000000, -0.0028196300000000, -0.0136677800000000 ] - [ -0.0012985700000000, 0.0114338300000000, 0.0053340000000000 ] - [ 0.0022651100000000, 0.0028196300000000, -0.0136677800000000 ] - [ -0.0003196100000000, -0.0005138000000000, 0.0010972900000000 ] - [ -0.0001976900000000, 0.0006107400000000, -0.0007223900000000 ] - [ 0.0003196100000000, 0.0005138000000000, 0.0010972900000000 ] - [ 0.0001976900000000, -0.0006107400000000, -0.0007223900000000 ] - [ -0.0001644100000000, 0.0002962000000000, -0.0040876900000000 ] - [ -0.0005162000000000, 0.0003636300000000, 0.0027673600000000 ] - [ 0.0001644100000000, -0.0002962000000000, -0.0040876900000000 ] - [ 0.0005162000000000, -0.0003636300000000, 0.0027673600000000 ] - [ 0.0001932000000000, -0.0000395000000000, 0.0008274100000000 ] - [ 0.0003932400000000, -0.0003729500000000, -0.0012474000000000 ] - [ -0.0001932000000000, 0.0000395000000000, 0.0008274100000000 ] - [ -0.0003932400000000, 0.0003729500000000, -0.0012474000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1449832400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0243075500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026124700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023644200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063506600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047029800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000893800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000968600000000 ] - [ -0.0021577800000000, -0.0034967300000000, -0.0002964100000000 ] - [ 0.0017544100000000, 0.0026660800000000, -0.0011592700000000 ] - [ 0.0021577800000000, 0.0034967300000000, -0.0002964100000000 ] - [ -0.0017544100000000, -0.0026660800000000, -0.0011592700000000 ] - [ -0.0001549000000000, -0.0007367400000000, 0.0031780600000000 ] - [ -0.0002858200000000, 0.0002906000000000, -0.0023905300000000 ] - [ 0.0001549000000000, 0.0007367400000000, 0.0031780600000000 ] - [ 0.0002858200000000, -0.0002906000000000, -0.0023905300000000 ] - [ 0.0266637900000000, -0.0285733000000000, -0.0369906900000000 ] - [ -0.0188942100000000, 0.0049982600000000, -0.0360099600000000 ] - [ -0.0266637900000000, 0.0285733000000000, -0.0369906900000000 ] - [ 0.0188942100000000, -0.0049982600000000, -0.0360099600000000 ] - [ 0.0013294300000000, -0.0012797300000000, -0.0000511900000000 ] - [ 0.0000512900000000, 0.0009401800000000, -0.0022968700000000 ] - [ -0.0013294300000000, 0.0012797300000000, -0.0000511900000000 ] - [ -0.0000512900000000, -0.0009401800000000, -0.0022968700000000 ] - [ -0.0121830500000000, 0.0023664000000000, 0.0083786100000000 ] - [ -0.0001656700000000, -0.0009088300000000, -0.0092661700000000 ] - [ 0.0121830500000000, -0.0023664000000000, 0.0083786100000000 ] - [ 0.0001656700000000, 0.0009088300000000, -0.0092661700000000 ] - [ -0.0005518500000000, -0.0002176800000000, 0.0028417400000000 ] - [ -0.0007760400000000, 0.0000582000000000, -0.0010117800000000 ] - [ 0.0005518500000000, 0.0002176800000000, 0.0028417400000000 ] - [ 0.0007760400000000, -0.0000582000000000, -0.0010117800000000 ] - [ 0.0038765000000000, 0.0070160400000000, -0.0125724200000000 ] - [ 0.0023911400000000, 0.0019473500000000, 0.0098635200000000 ] - [ -0.0038765000000000, -0.0070160400000000, -0.0125724200000000 ] - [ -0.0023911400000000, -0.0019473500000000, 0.0098635200000000 ] - [ -0.0001695000000000, 0.0001886200000000, 0.0002897200000000 ] - [ -0.0000213800000000, -0.0003431200000000, 0.0002647600000000 ] - [ 0.0001695000000000, -0.0001886200000000, 0.0002897200000000 ] - [ 0.0000213800000000, 0.0003431200000000, 0.0002647600000000 ] - [ 0.0022655400000000, -0.0025297800000000, -0.0058882400000000 ] - [ -0.0002445900000000, 0.0009541500000000, 0.0038573000000000 ] - [ -0.0022655400000000, 0.0025297800000000, -0.0058882400000000 ] - [ 0.0002445900000000, -0.0009541500000000, 0.0038573000000000 ] - [ 0.0000186900000000, 0.0000158800000000, -0.0007001900000000 ] - [ 0.0001714100000000, 0.0001748400000000, 0.0002728300000000 ] - [ -0.0000186900000000, -0.0000158800000000, -0.0007001900000000 ] - [ -0.0001714100000000, -0.0001748400000000, 0.0002728300000000 ] - [ -0.0127354700000000, 0.0054107900000000, 0.0037495200000000 ] - [ 0.0092790300000000, -0.0009929500000000, 0.0049088600000000 ] - [ 0.0127354700000000, -0.0054107900000000, 0.0037495200000000 ] - [ -0.0092790300000000, 0.0009929500000000, 0.0049088600000000 ] - [ -0.0010914500000000, 0.0001152200000000, -0.0002245700000000 ] - [ -0.0003331300000000, -0.0004885600000000, 0.0003032600000000 ] - [ 0.0010914500000000, -0.0001152200000000, -0.0002245700000000 ] - [ 0.0003331300000000, 0.0004885600000000, 0.0003032600000000 ] - [ -0.0005010400000000, -0.0049507800000000, -0.0078929800000000 ] - [ 0.0005131300000000, 0.0000930600000000, 0.0032258000000000 ] - [ 0.0005010400000000, 0.0049507800000000, -0.0078929800000000 ] - [ -0.0005131300000000, -0.0000930600000000, 0.0032258000000000 ] - [ 0.0006527800000000, 0.0002819300000000, -0.0007570000000000 ] - [ 0.0006563000000000, 0.0003218600000000, 0.0007337500000000 ] - [ -0.0006527800000000, -0.0002819300000000, -0.0007570000000000 ] - [ -0.0006563000000000, -0.0003218600000000, 0.0007337500000000 ] - [ -0.0007774300000000, 0.0003046200000000, -0.0047908000000000 ] - [ -0.0010685000000000, -0.0018996000000000, 0.0107657800000000 ] - [ 0.0007774300000000, -0.0003046200000000, -0.0047908000000000 ] - [ 0.0010685000000000, 0.0018996000000000, 0.0107657800000000 ] - [ -0.0001118700000000, 0.0007126400000000, 0.0001254100000000 ] - [ 0.0004710800000000, -0.0013774700000000, 0.0000895700000000 ] - [ 0.0001118700000000, -0.0007126400000000, 0.0001254100000000 ] - [ -0.0004710800000000, 0.0013774700000000, 0.0000895700000000 ] - [ 0.0036575300000000, -0.0000451800000000, -0.0053792000000000 ] - [ -0.0011048300000000, -0.0003842200000000, 0.0031310700000000 ] - [ -0.0036575300000000, 0.0000451800000000, -0.0053792000000000 ] - [ 0.0011048300000000, 0.0003842200000000, 0.0031310700000000 ] - [ -0.0002185100000000, 0.0007577700000000, -0.0006800100000000 ] - [ -0.0001223400000000, -0.0001003600000000, 0.0008256700000000 ] - [ 0.0002185100000000, -0.0007577700000000, -0.0006800100000000 ] - [ 0.0001223400000000, 0.0001003600000000, 0.0008256700000000 ] - [ -0.0014473400000000, 0.0104201600000000, -0.0051148100000000 ] - [ 0.0016465700000000, 0.0025117100000000, 0.0131620300000000 ] - [ 0.0014473400000000, -0.0104201600000000, -0.0051148100000000 ] - [ -0.0016465700000000, -0.0025117100000000, 0.0131620300000000 ] - [ -0.0002567000000000, 0.0008594200000000, -0.0006479900000000 ] - [ -0.0003803100000000, -0.0002611000000000, 0.0011768600000000 ] - [ 0.0002567000000000, -0.0008594200000000, -0.0006479900000000 ] - [ 0.0003803100000000, 0.0002611000000000, 0.0011768600000000 ] - [ 0.0007283800000000, 0.0000535800000000, 0.0045206700000000 ] - [ 0.0011388000000000, -0.0000253600000000, -0.0022508400000000 ] - [ -0.0007283800000000, -0.0000535800000000, 0.0045206700000000 ] - [ -0.0011388000000000, 0.0000253600000000, -0.0022508400000000 ] - [ 0.0003844000000000, -0.0003057300000000, -0.0012818000000000 ] - [ 0.0001830900000000, 0.0000242600000000, 0.0007962800000000 ] - [ -0.0003844000000000, 0.0003057300000000, -0.0012818000000000 ] - [ -0.0001830900000000, -0.0000242600000000, 0.0007962800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015982300000000, 0.0022539100000000, 0.0022702300000000 ] - [ -0.0013057300000000, 0.0010604100000000, -0.0016493600000000 ] - [ -0.0013057300000000, -0.0010604100000000, 0.0016493600000000 ] - [ -0.0015982300000000, -0.0022539100000000, -0.0022702300000000 ] - [ 0.0029683600000000, -0.0026264900000000, 0.0000437600000000 ] - [ 0.0008999100000000, -0.0006044100000000, 0.0001735500000000 ] - [ 0.0029683600000000, 0.0026264900000000, -0.0000437600000000 ] - [ 0.0008999100000000, 0.0006044100000000, -0.0001735500000000 ] - [ -0.0192534800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003606100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000773100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001281600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002247300000000, -0.0000077200000000, 0.0000319600000000 ] - [ -0.0002247300000000, 0.0000077200000000, -0.0000319600000000 ] - [ 0.0018521300000000, 0.0000197700000000, 0.0002233100000000 ] - [ 0.0018521300000000, -0.0000197700000000, -0.0002233100000000 ] - [ 0.0083128700000000, 0.0055546400000000, -0.0004519200000000 ] - [ 0.0014612400000000, 0.0002332800000000, 0.0011461700000000 ] - [ -0.0015241700000000, 0.0002275700000000, 0.0007367600000000 ] - [ -0.0012481900000000, -0.0003288500000000, 0.0010472300000000 ] - [ 0.0083128700000000, -0.0055546400000000, 0.0004519200000000 ] - [ 0.0014612400000000, -0.0002332800000000, -0.0011461700000000 ] - [ -0.0015241700000000, -0.0002275700000000, -0.0007367600000000 ] - [ -0.0012481900000000, 0.0003288500000000, -0.0010472300000000 ] - [ 0.0001610900000000, 0.0000545700000000, -0.0007690800000000 ] - [ 0.0001767000000000, 0.0000767900000000, -0.0010626100000000 ] - [ -0.0025326400000000, -0.0035014000000000, -0.0057979900000000 ] - [ -0.0020121400000000, -0.0024420300000000, 0.0045508400000000 ] - [ 0.0001767000000000, -0.0000767900000000, 0.0010626100000000 ] - [ 0.0001610900000000, -0.0000545700000000, 0.0007690800000000 ] - [ -0.0020121400000000, 0.0024420300000000, -0.0045508400000000 ] - [ -0.0025326400000000, 0.0035014000000000, 0.0057979900000000 ] - [ -0.0007743900000000, -0.0022678700000000, -0.0005373300000000 ] - [ -0.0002315300000000, -0.0001100700000000, -0.0002787800000000 ] - [ 0.0010697200000000, -0.0001846700000000, -0.0001053400000000 ] - [ 0.0004366200000000, 0.0000893400000000, -0.0001638600000000 ] - [ -0.0007743900000000, 0.0022678700000000, 0.0005373300000000 ] - [ -0.0002315300000000, 0.0001100700000000, 0.0002787800000000 ] - [ 0.0010697200000000, 0.0001846700000000, 0.0001053400000000 ] - [ 0.0004366200000000, -0.0000893400000000, 0.0001638600000000 ] - [ -0.0004747900000000, -0.0000654000000000, 0.0002380400000000 ] - [ -0.0003560000000000, -0.0000620000000000, 0.0003968800000000 ] - [ 0.0005010100000000, 0.0015235500000000, 0.0005552700000000 ] - [ 0.0003064500000000, 0.0010668900000000, -0.0008408800000000 ] - [ -0.0003560000000000, 0.0000620000000000, -0.0003968800000000 ] - [ -0.0004747900000000, 0.0000654000000000, -0.0002380400000000 ] - [ 0.0003064500000000, -0.0010668900000000, 0.0008408800000000 ] - [ 0.0005010100000000, -0.0015235500000000, -0.0005552700000000 ] - [ -0.0041164900000000, -0.0001611700000000, 0.0001686100000000 ] - [ -0.0012010500000000, 0.0001625100000000, -0.0000619500000000 ] - [ 0.0013841400000000, -0.0003152300000000, 0.0000791900000000 ] - [ 0.0010194700000000, -0.0001406000000000, -0.0000637000000000 ] - [ -0.0041164900000000, 0.0001611700000000, -0.0001686100000000 ] - [ -0.0012010500000000, -0.0001625100000000, 0.0000619500000000 ] - [ 0.0013841400000000, 0.0003152300000000, -0.0000791900000000 ] - [ 0.0010194700000000, 0.0001406000000000, 0.0000637000000000 ] - [ 0.0001837400000000, -0.0002665400000000, -0.0001053800000000 ] - [ 0.0002965500000000, -0.0002806200000000, 0.0001457200000000 ] - [ 0.0017227100000000, 0.0007362300000000, 0.0005335000000000 ] - [ 0.0015232100000000, 0.0005498500000000, -0.0006134500000000 ] - [ 0.0002965500000000, 0.0002806200000000, -0.0001457200000000 ] - [ 0.0001837400000000, 0.0002665400000000, 0.0001053800000000 ] - [ 0.0015232100000000, -0.0005498500000000, 0.0006134500000000 ] - [ 0.0017227100000000, -0.0007362300000000, -0.0005335000000000 ] - [ 0.0015611300000000, -0.0002869700000000, 0.0014421100000000 ] - [ 0.0000538300000000, 0.0002096800000000, 0.0002285200000000 ] - [ 0.0001512400000000, -0.0003616400000000, 0.0002059600000000 ] - [ 0.0000802100000000, -0.0003005200000000, 0.0001576600000000 ] - [ 0.0015611300000000, 0.0002869700000000, -0.0014421100000000 ] - [ 0.0000538300000000, -0.0002096800000000, -0.0002285200000000 ] - [ 0.0001512400000000, 0.0003616400000000, -0.0002059600000000 ] - [ 0.0000802100000000, 0.0003005200000000, -0.0001576600000000 ] - [ -0.0004799600000000, -0.0002025000000000, 0.0001294300000000 ] - [ -0.0003849600000000, -0.0002787500000000, 0.0001155200000000 ] - [ 0.0019996600000000, 0.0013301500000000, 0.0010432300000000 ] - [ 0.0002321900000000, 0.0005035000000000, -0.0011132200000000 ] - [ -0.0003849600000000, 0.0002787500000000, -0.0001155200000000 ] - [ -0.0004799600000000, 0.0002025000000000, -0.0001294300000000 ] - [ 0.0002321900000000, -0.0005035000000000, 0.0011132200000000 ] - [ 0.0019996600000000, -0.0013301500000000, -0.0010432300000000 ] - [ -0.0004927400000000, -0.0002468200000000, -0.0006493500000000 ] - [ -0.0016081400000000, -0.0022270200000000, 0.0007725800000000 ] - [ 0.0006428100000000, 0.0001047300000000, -0.0006086300000000 ] - [ 0.0006092500000000, 0.0000758400000000, -0.0002511700000000 ] - [ -0.0016081400000000, 0.0022270200000000, -0.0007725800000000 ] - [ -0.0004927400000000, 0.0002468200000000, 0.0006493500000000 ] - [ 0.0006092500000000, -0.0000758400000000, 0.0002511700000000 ] - [ 0.0006428100000000, -0.0001047300000000, 0.0006086300000000 ] - [ -0.0000810500000000, 0.0002782800000000, 0.0000560000000000 ] - [ 0.0000396200000000, 0.0002179100000000, -0.0000035200000000 ] - [ 0.0010082600000000, 0.0006850900000000, -0.0013206000000000 ] - [ -0.0000974400000000, 0.0003169600000000, 0.0016785000000000 ] - [ -0.0000810500000000, -0.0002782800000000, -0.0000560000000000 ] - [ 0.0000396200000000, -0.0002179100000000, 0.0000035200000000 ] - [ 0.0010082600000000, -0.0006850900000000, 0.0013206000000000 ] - [ -0.0000974400000000, -0.0003169600000000, -0.0016785000000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015871200000000, -0.0022467300000000, -0.0024026400000000 ] - [ 0.0013013300000000, -0.0010590100000000, 0.0015056800000000 ] - [ 0.0013013300000000, 0.0010590100000000, -0.0015056800000000 ] - [ 0.0015871200000000, 0.0022467300000000, 0.0024026400000000 ] - [ -0.0029442600000000, 0.0026439900000000, 0.0000983500000000 ] - [ -0.0008812700000000, 0.0006031300000000, -0.0000326900000000 ] - [ -0.0029442600000000, -0.0026439900000000, -0.0000983500000000 ] - [ -0.0008812700000000, -0.0006031300000000, 0.0000326900000000 ] - [ 0.0182666400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007364700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002744100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002228100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001257500000000, 0.0000079500000000, -0.0000324800000000 ] - [ -0.0001257500000000, -0.0000079500000000, 0.0000324800000000 ] - [ -0.0014722800000000, -0.0000197400000000, -0.0002142100000000 ] - [ -0.0014722800000000, 0.0000197400000000, 0.0002142100000000 ] - [ -0.0069407800000000, -0.0054409000000000, 0.0022898500000000 ] - [ -0.0001367400000000, -0.0001800200000000, 0.0006902900000000 ] - [ 0.0002270800000000, -0.0003015200000000, 0.0011048300000000 ] - [ -0.0000521500000000, 0.0002743400000000, 0.0007886100000000 ] - [ -0.0069407800000000, 0.0054409000000000, -0.0022898500000000 ] - [ -0.0001367400000000, 0.0001800200000000, -0.0006902900000000 ] - [ 0.0002270800000000, 0.0003015200000000, -0.0011048300000000 ] - [ -0.0000521500000000, -0.0002743400000000, -0.0007886100000000 ] - [ -0.0014586000000000, -0.0001013200000000, -0.0010629800000000 ] - [ -0.0014738800000000, -0.0001241000000000, -0.0007747800000000 ] - [ 0.0038868300000000, 0.0035511600000000, 0.0039676100000000 ] - [ 0.0033784500000000, 0.0024903000000000, -0.0063871500000000 ] - [ -0.0014738800000000, 0.0001241000000000, 0.0007747800000000 ] - [ -0.0014586000000000, 0.0001013200000000, 0.0010629800000000 ] - [ 0.0033784500000000, -0.0024903000000000, 0.0063871500000000 ] - [ 0.0038868300000000, -0.0035511600000000, -0.0039676100000000 ] - [ 0.0005917200000000, 0.0023648400000000, 0.0000704100000000 ] - [ 0.0000503900000000, 0.0002234700000000, -0.0001821200000000 ] - [ -0.0008604500000000, 0.0000765100000000, -0.0003554800000000 ] - [ -0.0002279400000000, -0.0002020100000000, -0.0002969100000000 ] - [ 0.0005917200000000, -0.0023648400000000, -0.0000704100000000 ] - [ 0.0000503900000000, -0.0002234700000000, 0.0001821200000000 ] - [ -0.0008604500000000, -0.0000765100000000, 0.0003554800000000 ] - [ -0.0002279400000000, 0.0002020100000000, 0.0002969100000000 ] - [ 0.0006806800000000, -0.0000535700000000, 0.0002199200000000 ] - [ 0.0005609000000000, -0.0000558000000000, 0.0000642100000000 ] - [ -0.0006879400000000, -0.0014057300000000, -0.0000995300000000 ] - [ -0.0004938100000000, -0.0009458000000000, 0.0012991600000000 ] - [ 0.0005609000000000, 0.0000558000000000, -0.0000642100000000 ] - [ 0.0006806800000000, 0.0000535700000000, -0.0002199200000000 ] - [ -0.0004938100000000, 0.0009458000000000, -0.0012991600000000 ] - [ -0.0006879400000000, 0.0014057300000000, 0.0000995300000000 ] - [ 0.0027755200000000, 0.0006112900000000, -0.0002015500000000 ] - [ -0.0001323300000000, 0.0002954600000000, 0.0000300000000000 ] - [ -0.0000311200000000, -0.0001417600000000, -0.0001108000000000 ] - [ 0.0003389100000000, -0.0003188500000000, 0.0000320200000000 ] - [ 0.0027755200000000, -0.0006112900000000, 0.0002015500000000 ] - [ -0.0001323300000000, -0.0002954600000000, -0.0000300000000000 ] - [ -0.0000311200000000, 0.0001417600000000, 0.0001108000000000 ] - [ 0.0003389100000000, 0.0003188500000000, -0.0000320200000000 ] - [ 0.0011737300000000, -0.0001932100000000, 0.0001360000000000 ] - [ 0.0010627900000000, -0.0001795800000000, -0.0001133300000000 ] - [ -0.0030695400000000, -0.0002668300000000, -0.0004995600000000 ] - [ -0.0028705900000000, -0.0000839500000000, 0.0006476400000000 ] - [ 0.0010627900000000, 0.0001795800000000, 0.0001133300000000 ] - [ 0.0011737300000000, 0.0001932100000000, -0.0001360000000000 ] - [ -0.0028705900000000, 0.0000839500000000, -0.0006476400000000 ] - [ -0.0030695400000000, 0.0002668300000000, 0.0004995600000000 ] - [ -0.0010952700000000, 0.0009418800000000, -0.0013367000000000 ] - [ 0.0002871500000000, 0.0003703900000000, -0.0001640900000000 ] - [ -0.0004600100000000, -0.0002104400000000, -0.0001373900000000 ] - [ -0.0003924500000000, -0.0002795600000000, -0.0000932100000000 ] - [ -0.0010952700000000, -0.0009418800000000, 0.0013367000000000 ] - [ 0.0002871500000000, -0.0003703900000000, 0.0001640900000000 ] - [ -0.0004600100000000, 0.0002104400000000, 0.0001373900000000 ] - [ -0.0003924500000000, 0.0002795600000000, 0.0000932100000000 ] - [ 0.0001652900000000, -0.0003801800000000, -0.0001932900000000 ] - [ 0.0000691500000000, -0.0003033100000000, -0.0001776900000000 ] - [ -0.0017225400000000, -0.0007012900000000, -0.0010597800000000 ] - [ 0.0000984100000000, 0.0000746000000000, 0.0010480900000000 ] - [ 0.0000691500000000, 0.0003033100000000, 0.0001776900000000 ] - [ 0.0001652900000000, 0.0003801800000000, 0.0001932900000000 ] - [ 0.0000984100000000, -0.0000746000000000, -0.0010480900000000 ] - [ -0.0017225400000000, 0.0007012900000000, 0.0010597800000000 ] - [ -0.0000697500000000, -0.0001013400000000, 0.0001917000000000 ] - [ 0.0010554100000000, 0.0018697200000000, -0.0012161500000000 ] - [ -0.0000518400000000, 0.0002422500000000, 0.0001497500000000 ] - [ -0.0000174200000000, 0.0002747000000000, -0.0002096600000000 ] - [ 0.0010554100000000, -0.0018697200000000, 0.0012161500000000 ] - [ -0.0000697500000000, 0.0001013400000000, -0.0001917000000000 ] - [ -0.0000174200000000, -0.0002747000000000, 0.0002096600000000 ] - [ -0.0000518400000000, -0.0002422500000000, -0.0001497500000000 ] - [ 0.0006696100000000, 0.0000678200000000, 0.0004015500000000 ] - [ 0.0005481600000000, 0.0001282400000000, 0.0004569300000000 ] - [ -0.0016214600000000, -0.0009902800000000, 0.0017539000000000 ] - [ -0.0004714000000000, -0.0006646400000000, -0.0012205000000000 ] - [ 0.0006696100000000, -0.0000678200000000, -0.0004015500000000 ] - [ 0.0005481600000000, -0.0001282400000000, -0.0004569300000000 ] - [ -0.0016214600000000, 0.0009902800000000, -0.0017539000000000 ] - [ -0.0004714000000000, 0.0006646400000000, 0.0012205000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022437500000000, 0.0027415200000000, 0.0034327200000000 ] - [ 0.0014887300000000, 0.0017152100000000, -0.0027519700000000 ] - [ -0.0014816100000000, 0.0017222200000000, -0.0025886300000000 ] - [ -0.0022227100000000, 0.0027424900000000, 0.0035565900000000 ] - [ -0.0026177700000000, 0.0026177100000000, 0.0008089400000000 ] - [ -0.0008450100000000, 0.0007382400000000, -0.0002142700000000 ] - [ 0.0025973000000000, 0.0026216400000000, 0.0006527300000000 ] - [ 0.0008458000000000, 0.0007426700000000, -0.0003636300000000 ] - [ 0.0001563200000000, -0.0218112900000000, -0.0007018800000000 ] - [ 0.0001826600000000, -0.0017443200000000, -0.0000421300000000 ] - [ -0.0001800700000000, 0.0015387400000000, -0.0000466400000000 ] - [ -0.0001812400000000, 0.0010858800000000, 0.0000196900000000 ] - [ -0.0001904500000000, 0.0015292800000000, 0.0000055400000000 ] - [ -0.0001746500000000, 0.0015296000000000, 0.0000030100000000 ] - [ 0.0002017000000000, -0.0017191700000000, 0.0000267700000000 ] - [ 0.0001623000000000, -0.0017198900000000, 0.0000298400000000 ] - [ 0.0052884600000000, 0.0018707100000000, 0.0009710000000000 ] - [ 0.0010154300000000, -0.0004532800000000, 0.0014433500000000 ] - [ -0.0009963200000000, 0.0081350800000000, -0.0006549100000000 ] - [ -0.0007835200000000, 0.0012060700000000, 0.0012829200000000 ] - [ -0.0039608500000000, 0.0018413300000000, -0.0008884000000000 ] - [ 0.0002973100000000, -0.0004983200000000, -0.0003984700000000 ] - [ -0.0003156300000000, 0.0081101500000000, -0.0024870300000000 ] - [ -0.0005285400000000, 0.0012603900000000, -0.0005605000000000 ] - [ -0.0004755300000000, 0.0012215100000000, -0.0005126400000000 ] - [ -0.0006747100000000, 0.0011027100000000, -0.0016455000000000 ] - [ -0.0019351200000000, 0.0019293400000000, 0.0034071700000000 ] - [ -0.0029383100000000, 0.0021357000000000, -0.0075921700000000 ] - [ -0.0006356700000000, 0.0011551400000000, 0.0001982900000000 ] - [ -0.0008335100000000, 0.0012755200000000, 0.0013272100000000 ] - [ 0.0042402800000000, 0.0020906800000000, -0.0057256300000000 ] - [ 0.0032347100000000, 0.0019008300000000, 0.0052389600000000 ] - [ -0.0007332800000000, -0.0008192400000000, -0.0003946000000000 ] - [ -0.0002962200000000, 0.0002231500000000, -0.0000530100000000 ] - [ 0.0000152300000000, -0.0022490700000000, 0.0000959500000000 ] - [ 0.0001002300000000, -0.0006284400000000, 0.0000275300000000 ] - [ 0.0005357100000000, -0.0009525800000000, 0.0000606100000000 ] - [ 0.0001023600000000, 0.0000983100000000, 0.0004000600000000 ] - [ 0.0001801800000000, -0.0022210900000000, 0.0005488700000000 ] - [ 0.0000949100000000, -0.0005093100000000, 0.0004829500000000 ] - [ 0.0002804300000000, -0.0006993200000000, -0.0002781800000000 ] - [ 0.0002078800000000, -0.0005182200000000, 0.0003744300000000 ] - [ 0.0003744600000000, -0.0006495400000000, -0.0002492400000000 ] - [ 0.0005778100000000, -0.0012274000000000, 0.0015710100000000 ] - [ -0.0000135500000000, -0.0003985900000000, -0.0000810600000000 ] - [ -0.0000856100000000, -0.0005798500000000, -0.0007324400000000 ] - [ -0.0007708500000000, -0.0013558400000000, 0.0011155800000000 ] - [ -0.0005648600000000, -0.0007852200000000, -0.0006983500000000 ] - [ -0.0021152300000000, 0.0006377200000000, 0.0000569100000000 ] - [ -0.0007760600000000, 0.0006478200000000, -0.0000705800000000 ] - [ 0.0017506800000000, -0.0021365500000000, 0.0003024200000000 ] - [ 0.0007997500000000, -0.0007609700000000, -0.0000134000000000 ] - [ 0.0007667500000000, 0.0001715300000000, 0.0000859300000000 ] - [ -0.0005725100000000, 0.0001850200000000, -0.0000450700000000 ] - [ -0.0003911000000000, -0.0016653300000000, 0.0003264400000000 ] - [ 0.0005501300000000, -0.0003008500000000, 0.0000126500000000 ] - [ 0.0003564200000000, -0.0009127300000000, -0.0002075400000000 ] - [ 0.0004950600000000, -0.0008333200000000, 0.0001255200000000 ] - [ 0.0000207700000000, 0.0001190000000000, -0.0011498400000000 ] - [ -0.0001400100000000, 0.0007433000000000, 0.0004395000000000 ] - [ 0.0008537100000000, -0.0003736700000000, 0.0000989000000000 ] - [ 0.0009891500000000, -0.0004530100000000, -0.0002332000000000 ] - [ -0.0012186700000000, 0.0002428500000000, 0.0004554600000000 ] - [ -0.0013729000000000, -0.0003650600000000, -0.0011877300000000 ] - [ 0.0006228200000000, 0.0012069500000000, 0.0006750000000000 ] - [ 0.0000396800000000, 0.0008327200000000, 0.0001192700000000 ] - [ -0.0008373300000000, -0.0029242700000000, -0.0007494300000000 ] - [ -0.0001920500000000, -0.0010078500000000, 0.0000260600000000 ] - [ -0.0002510400000000, 0.0005942300000000, 0.0005921900000000 ] - [ 0.0002833700000000, 0.0002527100000000, 0.0000463900000000 ] - [ 0.0005129200000000, -0.0023398800000000, -0.0008200200000000 ] - [ -0.0001290500000000, -0.0004324500000000, -0.0000484600000000 ] - [ -0.0000788500000000, -0.0010733300000000, -0.0002108800000000 ] - [ -0.0002313400000000, -0.0009699800000000, 0.0002398600000000 ] - [ 0.0001122100000000, 0.0008442600000000, -0.0006466300000000 ] - [ 0.0014241400000000, 0.0011396500000000, 0.0018856900000000 ] - [ -0.0000908300000000, -0.0003938900000000, 0.0003121300000000 ] - [ -0.0002420800000000, -0.0004975300000000, -0.0001366500000000 ] - [ -0.0010990800000000, 0.0005580700000000, 0.0019547800000000 ] - [ 0.0001922800000000, 0.0002375000000000, -0.0005976400000000 ] - [ -0.0006598600000000, 0.0002939300000000, -0.0008605700000000 ] - [ -0.0017627100000000, -0.0006470500000000, 0.0002450500000000 ] - [ 0.0004506000000000, -0.0004640100000000, -0.0007027000000000 ] - [ -0.0001507700000000, -0.0014901300000000, 0.0010795400000000 ] - [ 0.0011881300000000, -0.0003148000000000, 0.0006955400000000 ] - [ 0.0000846700000000, 0.0006376400000000, -0.0004118900000000 ] - [ 0.0007219800000000, -0.0018273700000000, 0.0015145100000000 ] - [ 0.0001265200000000, -0.0008114100000000, -0.0002529700000000 ] - [ 0.0005525400000000, -0.0004157900000000, 0.0007373400000000 ] - [ 0.0002608800000000, -0.0002941700000000, 0.0000128900000000 ] - [ 0.0000594700000000, -0.0000492400000000, 0.0015710700000000 ] - [ 0.0006427800000000, -0.0000656100000000, -0.0016185000000000 ] - [ 0.0000243000000000, -0.0007642200000000, 0.0002887600000000 ] - [ 0.0003145900000000, -0.0006423000000000, -0.0004329100000000 ] - [ -0.0006562700000000, 0.0002622000000000, 0.0011437600000000 ] - [ -0.0012169400000000, 0.0002778500000000, -0.0020674400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0017477800000000, 0.0029722400000000, 0.0002388900000000 ] - [ -0.0016090200000000, -0.0022538100000000, 0.0011029400000000 ] - [ 0.0016180200000000, -0.0022643500000000, 0.0012391300000000 ] - [ -0.0017380300000000, 0.0029627800000000, 0.0004029000000000 ] - [ -0.0003979100000000, 0.0003611600000000, -0.0030945100000000 ] - [ 0.0003254600000000, -0.0001191700000000, 0.0024806300000000 ] - [ 0.0004006800000000, 0.0003661900000000, -0.0032332400000000 ] - [ -0.0003280900000000, -0.0001247700000000, 0.0023362800000000 ] - [ 0.0002145900000000, -0.0007017100000000, -0.0173509100000000 ] - [ 0.0001826500000000, -0.0000419900000000, 0.0023055800000000 ] - [ -0.0001820900000000, 0.0000464400000000, -0.0001652300000000 ] - [ -0.0001815000000000, -0.0000198000000000, 0.0001976800000000 ] - [ -0.0001496800000000, 0.0000042100000000, 0.0000177400000000 ] - [ -0.0002139600000000, 0.0000041800000000, 0.0000192700000000 ] - [ -0.0000371400000000, -0.0000281700000000, 0.0002334800000000 ] - [ 0.0004006100000000, -0.0000283800000000, 0.0002379400000000 ] - [ 0.0006823300000000, 0.0006813800000000, -0.0048603300000000 ] - [ 0.0007132100000000, 0.0000173600000000, 0.0029862400000000 ] - [ -0.0006333500000000, 0.0003656700000000, -0.0004108400000000 ] - [ -0.0007459600000000, -0.0003047500000000, 0.0022190300000000 ] - [ 0.0006043700000000, 0.0006538100000000, -0.0067167100000000 ] - [ 0.0006027300000000, -0.0000366500000000, 0.0011485100000000 ] - [ -0.0006748500000000, 0.0004391200000000, -0.0022599400000000 ] - [ -0.0005641300000000, -0.0002598300000000, 0.0003817200000000 ] - [ -0.0005827900000000, 0.0004790600000000, -0.0005570500000000 ] - [ -0.0007097700000000, -0.0005262800000000, -0.0012178200000000 ] - [ -0.0038632100000000, 0.0047677500000000, 0.0030827900000000 ] - [ 0.0067204700000000, -0.0047479400000000, 0.0026409200000000 ] - [ -0.0006022500000000, -0.0004770600000000, 0.0006167000000000 ] - [ -0.0007299200000000, 0.0005298900000000, 0.0012857000000000 ] - [ -0.0054505500000000, -0.0048440500000000, 0.0044757300000000 ] - [ 0.0051315700000000, 0.0046857200000000, 0.0049210700000000 ] - [ -0.0003849300000000, -0.0001427900000000, 0.0009558900000000 ] - [ 0.0000546200000000, -0.0000630800000000, -0.0008232700000000 ] - [ 0.0001943400000000, -0.0002742400000000, 0.0008142400000000 ] - [ 0.0000349100000000, 0.0002238500000000, -0.0009733100000000 ] - [ 0.0001931400000000, -0.0002666900000000, 0.0014160400000000 ] - [ -0.0002484700000000, -0.0001770800000000, -0.0003637500000000 ] - [ -0.0000005800000000, -0.0001646200000000, 0.0012765200000000 ] - [ 0.0001592900000000, 0.0003439300000000, -0.0005133100000000 ] - [ 0.0002113200000000, -0.0004369500000000, 0.0002339900000000 ] - [ -0.0000091600000000, 0.0002667900000000, 0.0001995800000000 ] - [ 0.0006729000000000, -0.0019028000000000, 0.0006253000000000 ] - [ -0.0012549200000000, 0.0019480100000000, -0.0008580300000000 ] - [ 0.0002050500000000, 0.0003848200000000, -0.0002573200000000 ] - [ -0.0000156100000000, -0.0003199300000000, -0.0002269200000000 ] - [ 0.0010655700000000, 0.0018343100000000, -0.0013165400000000 ] - [ -0.0008591900000000, -0.0020130500000000, 0.0001600700000000 ] - [ -0.0008227700000000, 0.0001102400000000, 0.0011106400000000 ] - [ -0.0007047800000000, 0.0001816000000000, -0.0005108500000000 ] - [ 0.0007367500000000, -0.0003732400000000, 0.0003986100000000 ] - [ 0.0007071400000000, -0.0001532800000000, -0.0003707200000000 ] - [ -0.0005173600000000, -0.0003540500000000, 0.0011435900000000 ] - [ -0.0006433700000000, -0.0002803200000000, -0.0004815000000000 ] - [ 0.0006057700000000, 0.0000847200000000, 0.0004295300000000 ] - [ 0.0006399200000000, 0.0003106300000000, -0.0003413900000000 ] - [ 0.0004817200000000, -0.0004722900000000, -0.0000927100000000 ] - [ 0.0008736800000000, 0.0000119400000000, 0.0001532400000000 ] - [ 0.0005032900000000, -0.0016893800000000, -0.0006703500000000 ] - [ -0.0018453600000000, 0.0009395300000000, 0.0009708300000000 ] - [ 0.0004744300000000, 0.0004746300000000, 0.0001251200000000 ] - [ 0.0008648500000000, -0.0000106600000000, -0.0001237400000000 ] - [ 0.0004908300000000, 0.0004086100000000, 0.0010368800000000 ] - [ -0.0018515500000000, -0.0021661900000000, -0.0007380900000000 ] - [ 0.0003970600000000, 0.0001435300000000, 0.0024908100000000 ] - [ 0.0005087400000000, 0.0005424400000000, -0.0008938200000000 ] - [ -0.0000279400000000, -0.0003981400000000, 0.0004815800000000 ] - [ -0.0002810400000000, -0.0001981000000000, -0.0004060200000000 ] - [ -0.0000469700000000, -0.0004594000000000, 0.0024320200000000 ] - [ -0.0001836500000000, -0.0000371500000000, -0.0009585200000000 ] - [ -0.0002959900000000, 0.0001763200000000, 0.0004138100000000 ] - [ -0.0000460200000000, 0.0003860400000000, -0.0004691700000000 ] - [ -0.0001535200000000, -0.0004071500000000, 0.0000704100000000 ] - [ -0.0001894800000000, -0.0001697400000000, -0.0000915700000000 ] - [ 0.0003231500000000, -0.0005811700000000, 0.0007486500000000 ] - [ -0.0012193000000000, 0.0007473400000000, -0.0015077800000000 ] - [ -0.0001365100000000, 0.0004135400000000, -0.0000265900000000 ] - [ -0.0001730400000000, 0.0001762100000000, 0.0001319300000000 ] - [ 0.0015545800000000, 0.0001733800000000, -0.0014429300000000 ] - [ -0.0000119600000000, -0.0011894600000000, 0.0007767000000000 ] - [ -0.0007796600000000, -0.0003178400000000, -0.0014311500000000 ] - [ 0.0010084300000000, 0.0004930000000000, 0.0022010300000000 ] - [ 0.0004838100000000, 0.0000765500000000, -0.0010242900000000 ] - [ 0.0000755700000000, 0.0002017800000000, 0.0007095700000000 ] - [ -0.0015787200000000, 0.0008286400000000, 0.0026717400000000 ] - [ 0.0002019600000000, 0.0000305800000000, -0.0009761800000000 ] - [ 0.0005027600000000, -0.0001455000000000, 0.0011723500000000 ] - [ 0.0000924200000000, -0.0002677800000000, -0.0005698400000000 ] - [ 0.0003959700000000, 0.0001726700000000, 0.0007226200000000 ] - [ 0.0001773500000000, 0.0001700000000000, -0.0002075200000000 ] - [ -0.0015224900000000, 0.0008952600000000, 0.0015953400000000 ] - [ 0.0010949000000000, -0.0007543800000000, -0.0020098400000000 ] - [ 0.0001813500000000, -0.0001730400000000, 0.0002684100000000 ] - [ 0.0004011500000000, -0.0001749500000000, -0.0006657600000000 ] - [ 0.0009503600000000, 0.0012310300000000, 0.0011681400000000 ] - [ -0.0016649700000000, -0.0004057400000000, -0.0024666900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0089002700000000, -0.0211312800000000, -0.0258159500000000 ] - [ 0.0072400400000000, -0.0119431300000000, 0.0195361400000000 ] - [ -0.0003549400000000, 0.0005284700000000, -0.0005317400000000 ] - [ -0.0003897300000000, 0.0005446900000000, 0.0007436900000000 ] - [ 0.0443132600000000, 0.0328292900000000, 0.0115095700000000 ] - [ 0.0012391600000000, -0.0000727200000000, -0.0004053200000000 ] - [ 0.0009369800000000, -0.0009464300000000, 0.0000325900000000 ] - [ 0.0005113600000000, -0.0003153000000000, -0.0001933500000000 ] - [ 0.0077835800000000, 0.0046001800000000, 0.0000405100000000 ] - [ 0.0009725800000000, 0.0003595900000000, 0.0000549300000000 ] - [ -0.0010673700000000, -0.0003408800000000, -0.0000210500000000 ] - [ -0.0007926000000000, -0.0001283000000000, 0.0000917000000000 ] - [ 0.0006153900000000, 0.0001796800000000, 0.0000753600000000 ] - [ 0.0006313300000000, -0.0000177400000000, -0.0000562100000000 ] - [ -0.0030454900000000, -0.0025858800000000, 0.0044990700000000 ] - [ -0.0025320500000000, -0.0035899400000000, -0.0060865500000000 ] - [ -0.7261927800000000, 0.0168158400000000, 0.0064933700000000 ] - [ -0.0063895800000000, -0.0010678400000000, 0.0007415600000000 ] - [ 0.0107862500000000, -0.0149219000000000, 0.0012914700000000 ] - [ 0.0030880800000000, -0.0005202300000000, 0.0011106800000000 ] - [ -0.0060401600000000, 0.0006653800000000, -0.0009820900000000 ] - [ -0.0011002900000000, -0.0002649700000000, -0.0013071800000000 ] - [ -0.0000693300000000, 0.0004507800000000, -0.0011712500000000 ] - [ -0.0003387800000000, -0.0000618800000000, -0.0009364100000000 ] - [ -0.0073658300000000, 0.0096764700000000, 0.0030555000000000 ] - [ -0.0095971100000000, 0.0054679300000000, -0.0093832000000000 ] - [ 0.0105862200000000, -0.0009204400000000, 0.0050443400000000 ] - [ 0.0132982700000000, 0.0007364600000000, -0.0093197600000000 ] - [ -0.0011485000000000, -0.0000967800000000, 0.0008508300000000 ] - [ -0.0011489700000000, -0.0004168400000000, 0.0007030200000000 ] - [ 0.0025575000000000, 0.0000178500000000, 0.0007857400000000 ] - [ 0.0025587100000000, -0.0002052200000000, 0.0007044400000000 ] - [ 0.0827939000000000, -0.0164593800000000, -0.0089912400000000 ] - [ 0.0021874000000000, 0.0007681800000000, -0.0008345000000000 ] - [ -0.0059559300000000, 0.0080266700000000, -0.0005699100000000 ] - [ -0.0018693400000000, 0.0003155200000000, -0.0017574300000000 ] - [ 0.0010837000000000, -0.0003676500000000, 0.0004476500000000 ] - [ 0.0002798600000000, 0.0000581200000000, 0.0003992700000000 ] - [ -0.0000398200000000, -0.0004065500000000, 0.0002408500000000 ] - [ 0.0000307600000000, 0.0000543300000000, 0.0002798900000000 ] - [ 0.0043108100000000, -0.0073493100000000, -0.0055993000000000 ] - [ 0.0030029400000000, -0.0020750700000000, 0.0042511900000000 ] - [ -0.0047997700000000, 0.0009894400000000, -0.0039187100000000 ] - [ -0.0023786700000000, -0.0007338700000000, 0.0016291900000000 ] - [ 0.0001955200000000, 0.0002666600000000, -0.0002021100000000 ] - [ 0.0002246100000000, 0.0004882500000000, -0.0001732000000000 ] - [ -0.0004764900000000, -0.0001474300000000, -0.0001448300000000 ] - [ -0.0004891800000000, 0.0001177100000000, -0.0000915900000000 ] - [ 0.3399182500000000, -0.0884704600000000, -0.0165837300000000 ] - [ 0.0030529100000000, -0.0000548900000000, 0.0000723300000000 ] - [ -0.0111750500000000, -0.0001131900000000, 0.0010290700000000 ] - [ -0.0019867300000000, -0.0001865000000000, 0.0000383600000000 ] - [ 0.0020719200000000, 0.0019356800000000, -0.0000886700000000 ] - [ 0.0001129600000000, 0.0004701000000000, 0.0003885600000000 ] - [ 0.0001608500000000, 0.0001822900000000, 0.0000369400000000 ] - [ 0.0004087100000000, 0.0002903100000000, 0.0000017200000000 ] - [ 0.0067856400000000, -0.0009658200000000, 0.0002312800000000 ] - [ 0.0069939100000000, 0.0004435600000000, 0.0002916800000000 ] - [ -0.0081578900000000, 0.0004968500000000, -0.0000395300000000 ] - [ -0.0091273900000000, 0.0004826800000000, 0.0005101800000000 ] - [ 0.0010521400000000, 0.0002213400000000, 0.0000338100000000 ] - [ 0.0010979100000000, 0.0003122700000000, -0.0000257700000000 ] - [ -0.0016279800000000, -0.0007809400000000, 0.0003237300000000 ] - [ -0.0017050700000000, -0.0006475000000000, -0.0001545000000000 ] - [ 0.1335623100000000, 0.0686574200000000, -0.0844133200000000 ] - [ 0.0021152200000000, -0.0000610100000000, -0.0024396300000000 ] - [ -0.0005233400000000, 0.0028425400000000, -0.0003858100000000 ] - [ -0.0014119300000000, 0.0010386800000000, -0.0012084400000000 ] - [ 0.0021710300000000, -0.0018977500000000, 0.0001638400000000 ] - [ 0.0008192100000000, -0.0004416000000000, 0.0002224800000000 ] - [ -0.0001970000000000, 0.0002785300000000, -0.0000438700000000 ] - [ -0.0002157300000000, 0.0003567000000000, 0.0000046900000000 ] - [ 0.0020356800000000, -0.0032771200000000, -0.0021917900000000 ] - [ 0.0001595600000000, -0.0015275600000000, 0.0016664900000000 ] - [ -0.0057932300000000, 0.0004570900000000, -0.0052342600000000 ] - [ -0.0021753200000000, 0.0000020600000000, 0.0011237900000000 ] - [ -0.0001280300000000, 0.0002526800000000, 0.0000243100000000 ] - [ -0.0001214000000000, 0.0003459400000000, 0.0000451700000000 ] - [ -0.0003384900000000, -0.0000764100000000, 0.0001966600000000 ] - [ -0.0009699200000000, 0.0000544900000000, 0.0001669600000000 ] - [ 0.0019278200000000, -0.0001303900000000, 0.0024193900000000 ] - [ 0.1255587100000000, 0.0245431200000000, 0.1054066000000000 ] - [ -0.0015415200000000, 0.0012399400000000, 0.0021212000000000 ] - [ -0.0028507600000000, 0.0037121600000000, 0.0008703300000000 ] - [ 0.0011745900000000, -0.0010160500000000, -0.0002111800000000 ] - [ 0.0003241400000000, 0.0002921400000000, 0.0001732800000000 ] - [ 0.0002152900000000, -0.0002097300000000, 0.0003422400000000 ] - [ 0.0002149400000000, -0.0001389900000000, 0.0001544200000000 ] - [ 0.0029910300000000, -0.0042986900000000, 0.0062770600000000 ] - [ 0.0001634100000000, -0.0021119600000000, -0.0027433900000000 ] - [ -0.0086790100000000, 0.0003186200000000, 0.0077508300000000 ] - [ -0.0016210400000000, 0.0000117800000000, -0.0013695100000000 ] - [ 0.0003796200000000, -0.0001516500000000, -0.0002420100000000 ] - [ 0.0003202000000000, -0.0001001600000000, -0.0001380300000000 ] - [ -0.0011703000000000, 0.0001953200000000, -0.0003670300000000 ] - [ -0.0008166100000000, 0.0003535700000000, -0.0003265900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0088047400000000, 0.0211885700000000, 0.0258973700000000 ] - [ -0.0071631900000000, 0.0119300300000000, -0.0197313900000000 ] - [ 0.0003614000000000, -0.0005219300000000, 0.0006823100000000 ] - [ 0.0003969300000000, -0.0005416400000000, -0.0006019200000000 ] - [ -0.0441573900000000, -0.0328016400000000, -0.0113412100000000 ] - [ -0.0012446200000000, 0.0000689000000000, 0.0005467200000000 ] - [ -0.0009447100000000, 0.0009477300000000, -0.0001788100000000 ] - [ -0.0005152700000000, 0.0003205200000000, 0.0000467100000000 ] - [ -0.0074546500000000, -0.0046488200000000, -0.0000372400000000 ] - [ -0.0006029900000000, -0.0003584000000000, -0.0000557600000000 ] - [ 0.0007072600000000, 0.0003398700000000, 0.0000199600000000 ] - [ 0.0004254500000000, 0.0001265200000000, -0.0000904100000000 ] - [ -0.0009814000000000, -0.0001778700000000, -0.0000691800000000 ] - [ -0.0009964800000000, 0.0000207300000000, 0.0000490800000000 ] - [ 0.0034024100000000, 0.0025839800000000, -0.0044915000000000 ] - [ 0.0028865700000000, 0.0035893400000000, 0.0060803200000000 ] - [ 0.7037228100000000, -0.0042074200000000, -0.0027864100000000 ] - [ 0.0076740000000000, 0.0011073500000000, 0.0011027700000000 ] - [ -0.0121148300000000, 0.0151024800000000, 0.0004805200000000 ] - [ -0.0043840300000000, 0.0004630500000000, 0.0007361100000000 ] - [ 0.0073565100000000, -0.0007028600000000, -0.0008477200000000 ] - [ 0.0024131500000000, 0.0002206900000000, -0.0005315400000000 ] - [ -0.0012405600000000, -0.0003997100000000, -0.0006638800000000 ] - [ -0.0009702600000000, 0.0001153600000000, -0.0009020500000000 ] - [ 0.0060331400000000, -0.0096763200000000, -0.0048917000000000 ] - [ 0.0082296400000000, -0.0055043900000000, 0.0075378400000000 ] - [ -0.0092950700000000, 0.0009672500000000, -0.0068659700000000 ] - [ -0.0120182300000000, -0.0006758900000000, 0.0074596100000000 ] - [ -0.0001647400000000, 0.0001519200000000, 0.0009871700000000 ] - [ -0.0001645600000000, 0.0004708500000000, 0.0011331800000000 ] - [ -0.0012524800000000, -0.0000689600000000, 0.0010628600000000 ] - [ -0.0012515700000000, 0.0001514300000000, 0.0011230800000000 ] - [ -0.0825209400000000, 0.0151139200000000, 0.0080901600000000 ] - [ -0.0023749100000000, -0.0006352600000000, 0.0003779100000000 ] - [ 0.0062095100000000, -0.0083063800000000, 0.0000988000000000 ] - [ 0.0020525700000000, -0.0004405200000000, 0.0012909400000000 ] - [ -0.0012793200000000, 0.0002396800000000, 0.0000066600000000 ] - [ -0.0004757700000000, -0.0001857100000000, 0.0000561600000000 ] - [ 0.0002324500000000, 0.0005325500000000, 0.0002168100000000 ] - [ 0.0001627000000000, 0.0000689300000000, 0.0001781000000000 ] - [ -0.0041039000000000, 0.0071655200000000, 0.0060330000000000 ] - [ -0.0027884800000000, 0.0019363800000000, -0.0037848200000000 ] - [ 0.0046202900000000, -0.0008605000000000, 0.0043784100000000 ] - [ 0.0021906100000000, 0.0008542200000000, -0.0011666900000000 ] - [ 0.0000003700000000, -0.0001452000000000, -0.0002540100000000 ] - [ -0.0000285900000000, -0.0003665500000000, -0.0002841700000000 ] - [ 0.0002844900000000, 0.0000224900000000, -0.0003130700000000 ] - [ 0.0002962300000000, -0.0002425100000000, -0.0003649000000000 ] - [ -0.3169670500000000, 0.0813289800000000, 0.0152111800000000 ] - [ -0.0043831200000000, 0.0005182200000000, -0.0000994200000000 ] - [ 0.0125611000000000, -0.0003803500000000, -0.0010496700000000 ] - [ 0.0033232600000000, -0.0002718000000000, -0.0000667800000000 ] - [ -0.0034160100000000, -0.0023999800000000, 0.0001147200000000 ] - [ -0.0014600300000000, -0.0009347100000000, -0.0003605600000000 ] - [ 0.0011876100000000, 0.0002770200000000, -0.0000096000000000 ] - [ 0.0009371300000000, 0.0001691200000000, 0.0000262000000000 ] - [ -0.0054334000000000, 0.0005048700000000, -0.0001946500000000 ] - [ -0.0056269300000000, -0.0008960500000000, -0.0002728500000000 ] - [ 0.0068284100000000, -0.0000452700000000, 0.0000564900000000 ] - [ 0.0078094200000000, -0.0000343000000000, -0.0004637100000000 ] - [ 0.0002950800000000, 0.0002383700000000, -0.0000609300000000 ] - [ 0.0002489500000000, 0.0001481400000000, -0.0000032300000000 ] - [ 0.0002830700000000, 0.0003241000000000, -0.0003541000000000 ] - [ 0.0003615300000000, 0.0001913500000000, 0.0001272600000000 ] - [ -0.1341847100000000, -0.0708006500000000, 0.0881545400000000 ] - [ -0.0017929800000000, 0.0006330900000000, 0.0024931500000000 ] - [ 0.0001875000000000, -0.0034548700000000, 0.0004409500000000 ] - [ 0.0010842200000000, -0.0016003500000000, 0.0012748700000000 ] - [ -0.0018597400000000, 0.0013204700000000, -0.0002418900000000 ] - [ -0.0005027000000000, -0.0001360300000000, -0.0002936000000000 ] - [ -0.0001262500000000, 0.0002950400000000, -0.0000304200000000 ] - [ -0.0001053700000000, 0.0002170300000000, -0.0000797700000000 ] - [ -0.0023558200000000, 0.0026997000000000, 0.0021233300000000 ] - [ -0.0004715700000000, 0.0009527400000000, -0.0017421200000000 ] - [ 0.0061238600000000, 0.0001123000000000, 0.0051586200000000 ] - [ 0.0025087500000000, 0.0005734700000000, -0.0011930900000000 ] - [ -0.0001904200000000, 0.0003196500000000, 0.0000514000000000 ] - [ -0.0001969000000000, 0.0002273400000000, 0.0000296100000000 ] - [ 0.0006665400000000, -0.0005001700000000, -0.0001231400000000 ] - [ 0.0012970600000000, -0.0006269500000000, -0.0000900600000000 ] - [ -0.0025007000000000, -0.0002085300000000, -0.0028644300000000 ] - [ -0.1265507700000000, -0.0256444200000000, -0.1097396900000000 ] - [ 0.0021114100000000, -0.0008888000000000, -0.0025661800000000 ] - [ 0.0034086300000000, -0.0033938000000000, -0.0012747900000000 ] - [ -0.0017517100000000, 0.0013559900000000, 0.0006564700000000 ] - [ -0.0009006300000000, 0.0000507100000000, 0.0002745900000000 ] - [ 0.0003552400000000, -0.0001367500000000, 0.0001018500000000 ] - [ 0.0003569300000000, -0.0002062700000000, 0.0002918300000000 ] - [ -0.0024040100000000, 0.0046413100000000, -0.0058204500000000 ] - [ 0.0004135200000000, 0.0024522600000000, 0.0031884300000000 ] - [ 0.0081125900000000, -0.0006701000000000, -0.0072986100000000 ] - [ 0.0010538300000000, -0.0003563700000000, 0.0018123200000000 ] - [ 0.0001955500000000, -0.0001942200000000, -0.0002034300000000 ] - [ 0.0002544200000000, -0.0002462200000000, -0.0003085600000000 ] - [ 0.0006025000000000, 0.0001517400000000, -0.0000818400000000 ] - [ 0.0002478900000000, -0.0000077500000000, -0.0001184300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0209829200000000, -0.0251112500000000, 0.0283695400000000 ] - [ -0.0017452900000000, -0.0099055300000000, -0.0051766700000000 ] - [ 0.0004500700000000, 0.0033620900000000, -0.0008800100000000 ] - [ 0.0008697400000000, 0.0037979800000000, 0.0013192800000000 ] - [ 0.0101219700000000, -0.0156691900000000, -0.0022906100000000 ] - [ 0.0014094600000000, -0.0036593700000000, 0.0009541500000000 ] - [ -0.0008018400000000, 0.0037256900000000, 0.0001618900000000 ] - [ -0.0000312200000000, 0.0022329000000000, -0.0001106500000000 ] - [ 0.0056619200000000, 0.0018465100000000, 0.0006707800000000 ] - [ 0.0003903000000000, -0.0004851700000000, -0.0000121700000000 ] - [ 0.0000802500000000, 0.0081060800000000, -0.0003954700000000 ] - [ -0.0004860800000000, 0.0012103300000000, 0.0002791600000000 ] - [ -0.0001033100000000, 0.0012231900000000, 0.0005047700000000 ] - [ -0.0000807900000000, 0.0011075600000000, -0.0005023600000000 ] - [ -0.0033355900000000, 0.0019050500000000, -0.0047063600000000 ] - [ -0.0022716400000000, 0.0020980800000000, 0.0047728800000000 ] - [ 0.0130942000000000, -0.6795166200000000, -0.0259649200000000 ] - [ -0.0004510800000000, -0.0032683200000000, 0.0017177800000000 ] - [ -0.0156824000000000, 0.0011400800000000, -0.0015020500000000 ] - [ -0.0011331800000000, -0.0016420200000000, 0.0049611700000000 ] - [ -0.0000208100000000, 0.0081944300000000, -0.0018811300000000 ] - [ 0.0008994700000000, 0.0019339100000000, -0.0007367300000000 ] - [ -0.0010850000000000, 0.0036363700000000, -0.0009459400000000 ] - [ -0.0005698600000000, 0.0017369600000000, -0.0007159100000000 ] - [ 0.0089964500000000, 0.0018823200000000, 0.0094462100000000 ] - [ 0.0048533100000000, -0.0047756600000000, -0.0129439600000000 ] - [ -0.0002550200000000, -0.0036989400000000, -0.0017854700000000 ] - [ 0.0013656800000000, -0.0038907200000000, 0.0009809000000000 ] - [ -0.0002112900000000, 0.0034047800000000, 0.0014316200000000 ] - [ -0.0005313000000000, 0.0034059600000000, 0.0005789800000000 ] - [ 0.0008352900000000, 0.0019100800000000, -0.0001012900000000 ] - [ 0.0006130500000000, 0.0019094400000000, 0.0018433800000000 ] - [ -0.0108572900000000, 0.3431172500000000, 0.0526712400000000 ] - [ 0.0005229000000000, 0.0023360500000000, -0.0000449100000000 ] - [ 0.0061868700000000, 0.0039020800000000, -0.0004078300000000 ] - [ -0.0004205400000000, 0.0011434200000000, -0.0015756700000000 ] - [ -0.0002246000000000, -0.0040613400000000, -0.0003954100000000 ] - [ -0.0001402300000000, -0.0013534000000000, -0.0000411400000000 ] - [ -0.0002010700000000, -0.0021123000000000, 0.0005926600000000 ] - [ -0.0000434800000000, -0.0009513700000000, 0.0004995800000000 ] - [ -0.0060287100000000, 0.0032076900000000, -0.0042206000000000 ] - [ -0.0003842700000000, 0.0044702300000000, 0.0017136800000000 ] - [ 0.0001118500000000, 0.0022447400000000, 0.0002453800000000 ] - [ -0.0006061400000000, 0.0024444500000000, -0.0003708200000000 ] - [ 0.0000169700000000, -0.0019334300000000, -0.0005175100000000 ] - [ 0.0001096900000000, -0.0019388300000000, -0.0007328400000000 ] - [ -0.0002789700000000, -0.0014183600000000, 0.0001828300000000 ] - [ -0.0001263100000000, -0.0012671900000000, -0.0001955900000000 ] - [ -0.0681574300000000, 0.1060474300000000, 0.0059367300000000 ] - [ -0.0002983400000000, 0.0017162300000000, -0.0000193900000000 ] - [ 0.0059614700000000, 0.0007783400000000, -0.0003213900000000 ] - [ 0.0004494500000000, 0.0001095400000000, -0.0005260400000000 ] - [ 0.0000523600000000, -0.0030569600000000, -0.0000826100000000 ] - [ -0.0007890400000000, -0.0011647500000000, -0.0001243200000000 ] - [ 0.0008442400000000, -0.0009676300000000, 0.0001423000000000 ] - [ 0.0006021000000000, -0.0004836400000000, 0.0000376900000000 ] - [ -0.0026911500000000, -0.0015607800000000, -0.0053884700000000 ] - [ -0.0009633400000000, 0.0004459600000000, 0.0051514400000000 ] - [ 0.0010312600000000, 0.0038545300000000, 0.0005954900000000 ] - [ -0.0013672700000000, 0.0015795000000000, -0.0007030000000000 ] - [ 0.0004981600000000, -0.0013358100000000, -0.0004115800000000 ] - [ 0.0006042400000000, -0.0011748100000000, 0.0000496400000000 ] - [ -0.0009058800000000, -0.0010011700000000, 0.0004552200000000 ] - [ -0.0008575200000000, -0.0008323800000000, -0.0003393700000000 ] - [ 0.0596891400000000, 0.1636966100000000, -0.0884926600000000 ] - [ 0.0004159400000000, 0.0015367500000000, -0.0008713800000000 ] - [ 0.0058837600000000, -0.0009936300000000, 0.0004305400000000 ] - [ -0.0008459600000000, 0.0010675200000000, -0.0013035300000000 ] - [ 0.0001399000000000, -0.0047638500000000, -0.0002172200000000 ] - [ -0.0000126100000000, -0.0010949100000000, 0.0003911900000000 ] - [ 0.0003877700000000, -0.0016547100000000, -0.0001439900000000 ] - [ -0.0000999200000000, -0.0007137200000000, -0.0002258000000000 ] - [ -0.0035349400000000, -0.0001634300000000, -0.0020463300000000 ] - [ -0.0017670300000000, 0.0003290900000000, 0.0027770800000000 ] - [ 0.0012362200000000, 0.0025462800000000, 0.0012168600000000 ] - [ -0.0000200500000000, 0.0017247200000000, -0.0006757500000000 ] - [ -0.0001293000000000, -0.0010901800000000, 0.0000674400000000 ] - [ -0.0002442300000000, -0.0014713900000000, 0.0005774000000000 ] - [ 0.0004994000000000, -0.0010542500000000, 0.0003600700000000 ] - [ 0.0003757400000000, -0.0014534200000000, -0.0006173400000000 ] - [ -0.0010170600000000, 0.0026431500000000, -0.0002633300000000 ] - [ 0.0176663200000000, 0.0881116300000000, 0.0372486200000000 ] - [ 0.0010240600000000, -0.0009699700000000, -0.0020883900000000 ] - [ 0.0046103600000000, 0.0002554800000000, 0.0022738500000000 ] - [ -0.0005565000000000, -0.0024371200000000, 0.0010625000000000 ] - [ -0.0004076800000000, -0.0004559400000000, -0.0000046400000000 ] - [ 0.0003976100000000, -0.0014925900000000, 0.0002019000000000 ] - [ 0.0001287500000000, -0.0009420400000000, -0.0000968900000000 ] - [ -0.0030695300000000, 0.0007162500000000, 0.0055729900000000 ] - [ -0.0019904600000000, 0.0003828700000000, -0.0037081200000000 ] - [ 0.0006830000000000, 0.0015978100000000, -0.0004357400000000 ] - [ -0.0006869600000000, 0.0010085400000000, 0.0006475200000000 ] - [ 0.0000521600000000, -0.0016022000000000, -0.0003194100000000 ] - [ 0.0001938000000000, -0.0011153000000000, -0.0000638900000000 ] - [ -0.0001977200000000, -0.0007362400000000, 0.0002713700000000 ] - [ -0.0003165200000000, -0.0003420900000000, -0.0007211400000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0209628500000000, 0.0250471300000000, -0.0284462800000000 ] - [ 0.0017125900000000, 0.0098807000000000, 0.0049789400000000 ] - [ -0.0004607600000000, -0.0033791100000000, 0.0010496900000000 ] - [ -0.0008879100000000, -0.0038228600000000, -0.0011972300000000 ] - [ -0.0100648600000000, 0.0156414300000000, 0.0024704400000000 ] - [ -0.0013985700000000, 0.0036576900000000, -0.0008289200000000 ] - [ 0.0008213300000000, -0.0037455700000000, -0.0003116700000000 ] - [ 0.0000357000000000, -0.0022398000000000, -0.0000404400000000 ] - [ -0.0053393600000000, -0.0018299400000000, -0.0006646800000000 ] - [ -0.0000241600000000, 0.0005023700000000, 0.0000074100000000 ] - [ -0.0004485600000000, -0.0081066100000000, 0.0004094000000000 ] - [ 0.0001181600000000, -0.0012237900000000, -0.0002852900000000 ] - [ -0.0002582200000000, -0.0012404500000000, -0.0005038000000000 ] - [ -0.0002807400000000, -0.0011179200000000, 0.0005005400000000 ] - [ 0.0037193400000000, -0.0018892600000000, 0.0047476200000000 ] - [ 0.0026616000000000, -0.0020917400000000, -0.0048197000000000 ] - [ -0.0077908600000000, 0.6563826100000000, 0.0150585000000000 ] - [ 0.0017224400000000, 0.0033255200000000, 0.0000624400000000 ] - [ 0.0143404500000000, -0.0011911700000000, 0.0034061200000000 ] - [ -0.0001470500000000, 0.0015931500000000, -0.0031801500000000 ] - [ 0.0013458200000000, -0.0083213000000000, 0.0000775400000000 ] - [ 0.0004121100000000, -0.0019831100000000, -0.0011098100000000 ] - [ -0.0002332000000000, -0.0036077300000000, -0.0008831400000000 ] - [ -0.0007446800000000, -0.0016996600000000, -0.0011289300000000 ] - [ -0.0103541800000000, -0.0019163800000000, -0.0112726400000000 ] - [ -0.0061167800000000, 0.0046834500000000, 0.0110394900000000 ] - [ 0.0016314100000000, 0.0037675700000000, -0.0000517900000000 ] - [ -0.0000477800000000, 0.0039459900000000, -0.0028011200000000 ] - [ -0.0010977300000000, -0.0033748500000000, 0.0004153900000000 ] - [ -0.0007775600000000, -0.0033746300000000, 0.0012471500000000 ] - [ 0.0004778600000000, -0.0019586100000000, 0.0019518800000000 ] - [ 0.0006989000000000, -0.0019595300000000, -0.0000178500000000 ] - [ 0.0087600400000000, -0.3196022800000000, -0.0461579900000000 ] - [ -0.0007065000000000, -0.0021991300000000, -0.0003974400000000 ] - [ -0.0059962500000000, -0.0040316600000000, -0.0000879500000000 ] - [ 0.0006091600000000, -0.0012836700000000, 0.0011344800000000 ] - [ 0.0000309100000000, 0.0039613500000000, 0.0008512400000000 ] - [ -0.0000537900000000, 0.0012245500000000, 0.0004961400000000 ] - [ 0.0004012500000000, 0.0022564900000000, -0.0001431400000000 ] - [ 0.0002396900000000, 0.0010888800000000, -0.0000474200000000 ] - [ 0.0062203800000000, -0.0033512400000000, 0.0046652900000000 ] - [ 0.0005804100000000, -0.0045806300000000, -0.0012577100000000 ] - [ -0.0003165100000000, -0.0021157600000000, 0.0002133400000000 ] - [ 0.0004088700000000, -0.0023101500000000, 0.0008252900000000 ] - [ 0.0001755200000000, 0.0020753000000000, 0.0000617500000000 ] - [ 0.0000825200000000, 0.0020818200000000, 0.0002859400000000 ] - [ 0.0000848600000000, 0.0012883200000000, -0.0006386800000000 ] - [ -0.0000690100000000, 0.0011362300000000, -0.0002539100000000 ] - [ 0.0673411900000000, -0.1048425500000000, -0.0059027700000000 ] - [ -0.0010303700000000, -0.0012592400000000, 0.0000042700000000 ] - [ -0.0046017200000000, -0.0012261400000000, 0.0002785300000000 ] - [ 0.0008771000000000, -0.0005733800000000, 0.0005121600000000 ] - [ -0.0014163100000000, 0.0026196600000000, 0.0001036400000000 ] - [ -0.0005642000000000, 0.0007000700000000, 0.0001520600000000 ] - [ 0.0005082700000000, 0.0014426600000000, -0.0001215100000000 ] - [ 0.0007502500000000, 0.0009557900000000, -0.0000117900000000 ] - [ 0.0040803100000000, 0.0011205800000000, 0.0054311700000000 ] - [ 0.0022954600000000, -0.0009012900000000, -0.0050903100000000 ] - [ -0.0024323900000000, -0.0034160100000000, -0.0005702900000000 ] - [ 0.0000116500000000, -0.0011220200000000, 0.0007250500000000 ] - [ 0.0008520800000000, 0.0018069300000000, 0.0003831300000000 ] - [ 0.0007454100000000, 0.0016463300000000, -0.0000700100000000 ] - [ -0.0004445600000000, 0.0005330000000000, -0.0004837900000000 ] - [ -0.0004924000000000, 0.0003641600000000, 0.0003200700000000 ] - [ -0.0623585100000000, -0.1648130500000000, 0.0932275300000000 ] - [ -0.0000924400000000, -0.0009702100000000, 0.0009625000000000 ] - [ -0.0062198200000000, 0.0004435500000000, -0.0003888900000000 ] - [ 0.0005237500000000, -0.0016330600000000, 0.0013946400000000 ] - [ 0.0001861200000000, 0.0042396700000000, 0.0001444000000000 ] - [ 0.0003376800000000, 0.0005106900000000, -0.0004642000000000 ] - [ -0.0007056500000000, 0.0022418700000000, 0.0000676900000000 ] - [ -0.0002205600000000, 0.0013027300000000, 0.0001531400000000 ] - [ 0.0032197200000000, -0.0004017600000000, 0.0019631800000000 ] - [ 0.0014333100000000, -0.0009007500000000, -0.0028333700000000 ] - [ -0.0009292000000000, -0.0019847100000000, -0.0012993400000000 ] - [ 0.0003332900000000, -0.0011526700000000, 0.0005967800000000 ] - [ -0.0001958500000000, 0.0016795900000000, 0.0000019900000000 ] - [ -0.0000796600000000, 0.0020577100000000, -0.0005012200000000 ] - [ -0.0001786000000000, 0.0004707600000000, -0.0002913100000000 ] - [ -0.0000566500000000, 0.0008744300000000, 0.0006948300000000 ] - [ 0.0004750900000000, -0.0030047300000000, -0.0001245100000000 ] - [ -0.0178551600000000, -0.0877038200000000, -0.0367343400000000 ] - [ -0.0004770000000000, 0.0013421100000000, 0.0017043300000000 ] - [ -0.0040086800000000, 0.0000941100000000, -0.0027425900000000 ] - [ -0.0000095100000000, 0.0028023300000000, -0.0006424800000000 ] - [ -0.0001642600000000, 0.0007966000000000, 0.0004523900000000 ] - [ 0.0001763800000000, 0.0011579000000000, 0.0002351800000000 ] - [ 0.0004467500000000, 0.0006079300000000, 0.0005456900000000 ] - [ 0.0036130700000000, -0.0003600500000000, -0.0051131100000000 ] - [ 0.0025737800000000, -0.0000390300000000, 0.0041606900000000 ] - [ -0.0012457700000000, -0.0019507600000000, 0.0008603900000000 ] - [ 0.0000954300000000, -0.0013549600000000, -0.0001888400000000 ] - [ 0.0005199700000000, 0.0012668300000000, -0.0001280100000000 ] - [ 0.0003759100000000, 0.0007794300000000, -0.0003693700000000 ] - [ -0.0003776000000000, 0.0010782500000000, -0.0007203000000000 ] - [ -0.0002542800000000, 0.0006824600000000, 0.0002885700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0292186100000000, 0.0316053500000000, 0.0378834100000000 ] - [ 0.0196314400000000, -0.0263771100000000, 0.0369191600000000 ] - [ -0.0003018400000000, -0.0010699800000000, 0.0014478800000000 ] - [ 0.0001997800000000, 0.0011206800000000, -0.0007855800000000 ] - [ 0.0043354000000000, -0.0020511700000000, -0.0092665600000000 ] - [ -0.0009269500000000, -0.0006560600000000, 0.0084314400000000 ] - [ 0.0000915500000000, 0.0001200600000000, -0.0019961400000000 ] - [ -0.0000299100000000, -0.0000145500000000, 0.0018558100000000 ] - [ -0.0011848700000000, 0.0000483700000000, -0.0058067900000000 ] - [ 0.0004092600000000, 0.0005235800000000, 0.0020525600000000 ] - [ 0.0000004400000000, 0.0015687600000000, -0.0013536000000000 ] - [ -0.0003134500000000, -0.0003602700000000, 0.0012853200000000 ] - [ -0.0000328100000000, 0.0004066000000000, 0.0003462000000000 ] - [ -0.0003239800000000, -0.0007250200000000, -0.0003169000000000 ] - [ 0.0050764400000000, -0.0043415100000000, 0.0039914200000000 ] - [ -0.0052793200000000, 0.0066371800000000, 0.0035323400000000 ] - [ 0.0150988900000000, -0.0151882800000000, -0.7272606800000000 ] - [ 0.0004795800000000, 0.0008601300000000, 0.0204301000000000 ] - [ -0.0010508000000000, 0.0024291500000000, -0.0124600800000000 ] - [ -0.0008370400000000, -0.0040960600000000, 0.0120579900000000 ] - [ 0.0007218300000000, -0.0009934600000000, -0.0078802800000000 ] - [ 0.0010406100000000, 0.0001633000000000, 0.0025350400000000 ] - [ -0.0009091500000000, 0.0000524300000000, -0.0018622500000000 ] - [ -0.0006729100000000, -0.0001863400000000, 0.0000547800000000 ] - [ 0.0033251600000000, 0.0104092100000000, 0.0061383900000000 ] - [ -0.0091105800000000, -0.0119598600000000, -0.0037300400000000 ] - [ -0.0052934600000000, 0.0008890200000000, 0.0007806600000000 ] - [ 0.0090678100000000, -0.0018717600000000, -0.0037870400000000 ] - [ -0.0004415600000000, -0.0003152800000000, 0.0009828700000000 ] - [ -0.0005881900000000, 0.0005271900000000, 0.0009873200000000 ] - [ 0.0004501400000000, -0.0009499600000000, 0.0007674500000000 ] - [ 0.0005217100000000, 0.0010074600000000, 0.0007758400000000 ] - [ -0.0079809000000000, 0.0620821100000000, 0.0949981000000000 ] - [ 0.0018459200000000, -0.0016191900000000, -0.0064983500000000 ] - [ 0.0033441700000000, -0.0030351500000000, 0.0074060400000000 ] - [ -0.0025594200000000, 0.0021612500000000, -0.0061216700000000 ] - [ 0.0002172800000000, -0.0003273100000000, 0.0016231700000000 ] - [ -0.0003115800000000, -0.0002886800000000, -0.0006088400000000 ] - [ 0.0000586100000000, 0.0000691400000000, 0.0006830300000000 ] - [ 0.0001954100000000, 0.0001857200000000, -0.0002471100000000 ] - [ -0.0040597800000000, -0.0056407200000000, -0.0018968600000000 ] - [ 0.0055535100000000, 0.0056097600000000, -0.0025310600000000 ] - [ 0.0007123400000000, -0.0004456000000000, 0.0005614300000000 ] - [ -0.0015286100000000, 0.0014696700000000, -0.0001113900000000 ] - [ -0.0000194400000000, 0.0004965700000000, -0.0004583800000000 ] - [ 0.0001350100000000, -0.0005320600000000, -0.0000391200000000 ] - [ 0.0000729500000000, 0.0004740400000000, -0.0004776600000000 ] - [ -0.0002302700000000, -0.0006148700000000, 0.0000698100000000 ] - [ -0.0131500100000000, 0.0057784000000000, 0.0768577800000000 ] - [ -0.0002128300000000, -0.0002772100000000, -0.0039861500000000 ] - [ 0.0021615300000000, -0.0013939600000000, 0.0021005500000000 ] - [ 0.0006258000000000, 0.0007539700000000, -0.0020023600000000 ] - [ -0.0009715900000000, 0.0000216900000000, 0.0016534000000000 ] - [ -0.0007701700000000, -0.0005529000000000, -0.0012707200000000 ] - [ 0.0008064800000000, 0.0002170500000000, 0.0002974000000000 ] - [ 0.0006724500000000, 0.0003463200000000, -0.0002934900000000 ] - [ -0.0017648700000000, -0.0028244500000000, -0.0014668600000000 ] - [ 0.0047144400000000, 0.0044533700000000, 0.0005050500000000 ] - [ 0.0052971600000000, 0.0005980800000000, -0.0016323700000000 ] - [ -0.0095636200000000, 0.0000085000000000, -0.0003138700000000 ] - [ 0.0006549200000000, 0.0002244000000000, -0.0001419300000000 ] - [ 0.0005432400000000, 0.0001824200000000, 0.0000672700000000 ] - [ -0.0004305300000000, 0.0001780400000000, -0.0000958900000000 ] - [ -0.0007266900000000, -0.0006685500000000, 0.0000822600000000 ] - [ -0.0893131500000000, -0.1078141600000000, 0.2112905700000000 ] - [ 0.0025520400000000, 0.0008621000000000, -0.0104160600000000 ] - [ 0.0032757100000000, -0.0017251400000000, 0.0049054900000000 ] - [ -0.0028658100000000, 0.0024277500000000, -0.0057250700000000 ] - [ 0.0004996200000000, -0.0018829900000000, 0.0032586600000000 ] - [ -0.0000574000000000, 0.0002838200000000, -0.0016773300000000 ] - [ -0.0001299700000000, 0.0003106100000000, 0.0004981600000000 ] - [ -0.0000582000000000, 0.0003372600000000, -0.0005576800000000 ] - [ -0.0021670300000000, -0.0027099900000000, 0.0007601000000000 ] - [ 0.0019655900000000, 0.0026333800000000, -0.0017213800000000 ] - [ 0.0011810900000000, 0.0000770000000000, 0.0009954200000000 ] - [ -0.0017114900000000, 0.0004663100000000, -0.0014652600000000 ] - [ -0.0002764700000000, 0.0003544900000000, -0.0003485700000000 ] - [ -0.0001561400000000, 0.0001940100000000, 0.0004475800000000 ] - [ -0.0003638000000000, 0.0003621400000000, -0.0003769600000000 ] - [ 0.0009168000000000, -0.0009162800000000, 0.0007054200000000 ] - [ -0.0035501500000000, 0.0003324000000000, -0.0133894700000000 ] - [ 0.1029843400000000, 0.0499067300000000, 0.2884063300000000 ] - [ 0.0042178400000000, -0.0013628000000000, -0.0095695100000000 ] - [ -0.0029860100000000, 0.0024758800000000, 0.0082126200000000 ] - [ -0.0008531800000000, 0.0022991400000000, 0.0025139500000000 ] - [ -0.0001435800000000, -0.0006487200000000, -0.0013667400000000 ] - [ 0.0004927500000000, -0.0002652300000000, 0.0006665900000000 ] - [ 0.0001713500000000, -0.0000210800000000, -0.0002368700000000 ] - [ 0.0021067500000000, 0.0014186700000000, 0.0054943400000000 ] - [ -0.0018423700000000, -0.0010462400000000, -0.0051323700000000 ] - [ -0.0028170500000000, 0.0004410400000000, 0.0043242800000000 ] - [ 0.0015695100000000, -0.0008697400000000, -0.0030896300000000 ] - [ 0.0001210900000000, -0.0003250400000000, 0.0000290800000000 ] - [ 0.0003546400000000, -0.0000737000000000, -0.0005053800000000 ] - [ -0.0002339400000000, 0.0006210200000000, 0.0001235700000000 ] - [ -0.0001489000000000, -0.0004443000000000, -0.0005151100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0288293800000000, -0.0313873600000000, -0.0377862400000000 ] - [ -0.0197311900000000, 0.0263665700000000, -0.0370747000000000 ] - [ 0.0002972700000000, 0.0010716300000000, -0.0013037000000000 ] - [ -0.0002045200000000, -0.0011190900000000, 0.0009437800000000 ] - [ -0.0043519700000000, 0.0020452300000000, 0.0093648300000000 ] - [ 0.0009635400000000, 0.0006507200000000, -0.0082813300000000 ] - [ -0.0000884900000000, -0.0001175000000000, 0.0018483100000000 ] - [ 0.0000348700000000, 0.0000121100000000, -0.0020072400000000 ] - [ 0.0015611600000000, -0.0000350600000000, 0.0058063600000000 ] - [ -0.0000464100000000, -0.0005224300000000, -0.0020503400000000 ] - [ -0.0003685000000000, -0.0015718200000000, 0.0013522900000000 ] - [ -0.0000551600000000, 0.0003633700000000, -0.0012825500000000 ] - [ -0.0003279300000000, -0.0004061900000000, -0.0003478500000000 ] - [ -0.0000363900000000, 0.0007233200000000, 0.0003191500000000 ] - [ -0.0046930200000000, 0.0043043000000000, -0.0039787300000000 ] - [ 0.0056634900000000, -0.0066819800000000, -0.0035496600000000 ] - [ 0.0059812300000000, 0.0256811600000000, 0.7401944300000000 ] - [ 0.0008409600000000, -0.0007865100000000, -0.0185416500000000 ] - [ -0.0002398100000000, -0.0024862400000000, 0.0142845100000000 ] - [ -0.0004627000000000, 0.0040370900000000, -0.0101810100000000 ] - [ 0.0005863300000000, 0.0009558300000000, 0.0060399800000000 ] - [ 0.0002647100000000, -0.0002176300000000, -0.0043766100000000 ] - [ -0.0004007300000000, -0.0000009400000000, 0.0000179700000000 ] - [ -0.0006382500000000, 0.0002349500000000, -0.0018954400000000 ] - [ -0.0046211800000000, -0.0103190000000000, -0.0079629700000000 ] - [ 0.0078105900000000, 0.0120165400000000, 0.0019385300000000 ] - [ 0.0066180600000000, -0.0008362300000000, -0.0026391000000000 ] - [ -0.0077135100000000, 0.0019172700000000, 0.0019587600000000 ] - [ -0.0008713200000000, 0.0003625100000000, 0.0008536400000000 ] - [ -0.0007245500000000, -0.0004809900000000, 0.0008575900000000 ] - [ 0.0008697800000000, 0.0009023900000000, 0.0010642400000000 ] - [ 0.0007970600000000, -0.0010536400000000, 0.0010726700000000 ] - [ 0.0076808700000000, -0.0616995500000000, -0.0961720300000000 ] - [ -0.0020234400000000, 0.0017317900000000, 0.0060246100000000 ] - [ -0.0031474700000000, 0.0028896100000000, -0.0078435600000000 ] - [ 0.0027418400000000, -0.0022929100000000, 0.0056491200000000 ] - [ -0.0004115900000000, 0.0001966600000000, -0.0011712600000000 ] - [ 0.0001184900000000, 0.0001625800000000, 0.0010627000000000 ] - [ 0.0001360500000000, 0.0000579500000000, -0.0002302000000000 ] - [ -0.0000006600000000, -0.0000557500000000, 0.0006999000000000 ] - [ 0.0042120500000000, 0.0054164800000000, 0.0023452500000000 ] - [ -0.0053905100000000, -0.0058005600000000, 0.0030024800000000 ] - [ -0.0009129400000000, 0.0005739100000000, -0.0000974700000000 ] - [ 0.0013165600000000, -0.0013344000000000, 0.0005554300000000 ] - [ 0.0002141100000000, -0.0003627900000000, 0.0000079000000000 ] - [ 0.0000592100000000, 0.0006636000000000, -0.0004141600000000 ] - [ -0.0002693400000000, -0.0006065500000000, 0.0000284600000000 ] - [ 0.0000343900000000, 0.0004845600000000, -0.0005220800000000 ] - [ 0.0100325200000000, -0.0049354600000000, -0.0767338000000000 ] - [ -0.0011327300000000, 0.0007356000000000, 0.0039560600000000 ] - [ -0.0008131500000000, 0.0009410300000000, -0.0021274700000000 ] - [ 0.0007085000000000, -0.0012181400000000, 0.0019762400000000 ] - [ -0.0003733300000000, -0.0004868100000000, -0.0016283300000000 ] - [ -0.0005779300000000, 0.0000941500000000, 0.0012961300000000 ] - [ 0.0005412300000000, 0.0002464800000000, -0.0002733200000000 ] - [ 0.0006764000000000, 0.0001187000000000, 0.0003166200000000 ] - [ 0.0031165600000000, 0.0023391300000000, 0.0014774900000000 ] - [ -0.0033450500000000, -0.0049222100000000, -0.0004875200000000 ] - [ -0.0066418600000000, -0.0001309300000000, 0.0016619900000000 ] - [ 0.0081797500000000, 0.0004516700000000, 0.0003326300000000 ] - [ 0.0006959500000000, 0.0002377800000000, 0.0001199200000000 ] - [ 0.0008088300000000, 0.0002816000000000, -0.0000921200000000 ] - [ -0.0009213600000000, -0.0006444500000000, 0.0000770100000000 ] - [ -0.0006283900000000, 0.0002011600000000, -0.0001073200000000 ] - [ 0.0828700600000000, 0.1010791600000000, -0.2029673600000000 ] - [ -0.0022145700000000, -0.0002952700000000, 0.0104809100000000 ] - [ -0.0035977600000000, 0.0011487700000000, -0.0048109900000000 ] - [ 0.0025308400000000, -0.0029965100000000, 0.0057814100000000 ] - [ -0.0001731800000000, 0.0012972100000000, -0.0033398900000000 ] - [ 0.0003837300000000, -0.0008628300000000, 0.0016048100000000 ] - [ -0.0001938500000000, 0.0002723300000000, -0.0005705200000000 ] - [ -0.0002644200000000, 0.0002450900000000, 0.0004852200000000 ] - [ 0.0018280100000000, 0.0021017300000000, -0.0008027800000000 ] - [ -0.0022965000000000, -0.0032379000000000, 0.0016462800000000 ] - [ -0.0008617100000000, 0.0005038600000000, -0.0010559900000000 ] - [ 0.0020096600000000, 0.0001125100000000, 0.0013764900000000 ] - [ -0.0000474100000000, 0.0002268200000000, 0.0004223400000000 ] - [ -0.0001686200000000, 0.0003904800000000, -0.0003769900000000 ] - [ 0.0006812300000000, -0.0009408600000000, 0.0004533000000000 ] - [ -0.0005987500000000, 0.0003313500000000, -0.0006389700000000 ] - [ 0.0029687500000000, -0.0006862300000000, 0.0128897000000000 ] - [ -0.1141842800000000, -0.0541256000000000, -0.3078084900000000 ] - [ -0.0036325300000000, 0.0017082600000000, 0.0091036100000000 ] - [ 0.0035506200000000, -0.0021213300000000, -0.0086584500000000 ] - [ 0.0002798500000000, -0.0019571300000000, -0.0020641700000000 ] - [ -0.0004277700000000, 0.0009962100000000, 0.0018099300000000 ] - [ 0.0000824800000000, -0.0000797100000000, -0.0002187200000000 ] - [ 0.0004030900000000, -0.0003225100000000, 0.0006804300000000 ] - [ -0.0015341300000000, -0.0010767400000000, -0.0050838000000000 ] - [ 0.0024074000000000, 0.0013697100000000, 0.0055567300000000 ] - [ 0.0022287300000000, -0.0007832800000000, -0.0038814200000000 ] - [ -0.0021566100000000, 0.0005253800000000, 0.0035473700000000 ] - [ 0.0004541800000000, -0.0000201000000000, -0.0004708100000000 ] - [ 0.0002202200000000, -0.0002703000000000, 0.0000606100000000 ] - [ -0.0003443300000000, -0.0002780400000000, -0.0005648200000000 ] - [ -0.0004288200000000, 0.0007891600000000, 0.0000678000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0092884900000000, 0.0044576100000000, -0.0034902200000000 ] - [ 0.0007764900000000, 0.0000977800000000, -0.0026094400000000 ] - [ 0.0001814300000000, 0.0000142200000000, 0.0001500600000000 ] - [ 0.0002169900000000, 0.0001138000000000, -0.0000014300000000 ] - [ -0.0165890300000000, -0.0034913100000000, -0.0020706500000000 ] - [ -0.0010448000000000, 0.0003838000000000, 0.0004033700000000 ] - [ -0.0003168200000000, 0.0003091900000000, -0.0001508100000000 ] - [ -0.0001839100000000, 0.0000806600000000, 0.0000015400000000 ] - [ -0.0005236300000000, -0.0006374000000000, -0.0002884800000000 ] - [ 0.0000291800000000, -0.0001980600000000, 0.0001504900000000 ] - [ 0.0007698800000000, -0.0000916000000000, -0.0000949800000000 ] - [ 0.0001392900000000, 0.0000012900000000, 0.0000612400000000 ] - [ -0.0007712200000000, 0.0001802800000000, 0.0001124000000000 ] - [ -0.0006524300000000, 0.0001091000000000, -0.0001058500000000 ] - [ 0.0007707300000000, 0.0004685000000000, -0.0007624100000000 ] - [ 0.0005762000000000, 0.0006707300000000, 0.0011570800000000 ] - [ 0.0832487600000000, -0.0090142600000000, -0.0067395000000000 ] - [ 0.0029389700000000, 0.0006446600000000, 0.0028355800000000 ] - [ -0.0067461100000000, 0.0060413600000000, -0.0023205800000000 ] - [ -0.0026126700000000, -0.0005347700000000, 0.0035484300000000 ] - [ 0.0018427100000000, 0.0000917700000000, -0.0012282400000000 ] - [ 0.0010342800000000, 0.0000147700000000, -0.0007013100000000 ] - [ -0.0007916700000000, 0.0003204500000000, -0.0009534200000000 ] - [ -0.0007215400000000, 0.0001639100000000, -0.0008179600000000 ] - [ 0.0035502000000000, -0.0061476500000000, -0.0050523700000000 ] - [ 0.0022576500000000, -0.0004962800000000, 0.0045753600000000 ] - [ -0.0040495000000000, 0.0002468100000000, -0.0017319700000000 ] - [ -0.0016383800000000, -0.0004756700000000, 0.0005106700000000 ] - [ -0.0005287800000000, 0.0000069700000000, 0.0008767800000000 ] - [ -0.0005575500000000, 0.0001000300000000, 0.0010324500000000 ] - [ 0.0002617700000000, 0.0000007300000000, 0.0007849200000000 ] - [ 0.0002749200000000, 0.0001532200000000, 0.0010845200000000 ] - [ -0.0836373300000000, 0.0164059100000000, 0.0158544300000000 ] - [ -0.0006942100000000, -0.0002754500000000, -0.0005219000000000 ] - [ 0.0083057500000000, -0.0017528500000000, 0.0008312800000000 ] - [ 0.0004085300000000, 0.0002169800000000, -0.0006915600000000 ] - [ -0.0003361000000000, -0.0001440800000000, 0.0002148200000000 ] - [ -0.0001939500000000, -0.0000904800000000, 0.0001602000000000 ] - [ 0.0001058500000000, -0.0000418300000000, 0.0002870300000000 ] - [ 0.0001097100000000, 0.0000022300000000, 0.0002173900000000 ] - [ 0.0030867000000000, 0.0018571400000000, 0.0073729000000000 ] - [ -0.0002156700000000, -0.0001340000000000, -0.0010269900000000 ] - [ 0.0017571300000000, -0.0000638600000000, 0.0008817600000000 ] - [ 0.0005404000000000, 0.0003955900000000, -0.0000090400000000 ] - [ 0.0000775100000000, 0.0000299100000000, -0.0002142900000000 ] - [ 0.0000774100000000, -0.0000356600000000, -0.0002530600000000 ] - [ -0.0000054200000000, -0.0000942800000000, -0.0002230900000000 ] - [ -0.0000056200000000, -0.0001818800000000, -0.0002586100000000 ] - [ 0.0106232300000000, -0.0406432900000000, -0.0090396400000000 ] - [ -0.0019000400000000, 0.0001896100000000, -0.0002775200000000 ] - [ 0.0051001400000000, -0.0009597900000000, 0.0003383400000000 ] - [ 0.0018807200000000, -0.0001278200000000, -0.0003869800000000 ] - [ -0.0011611600000000, -0.0007182500000000, 0.0000932700000000 ] - [ -0.0008340600000000, -0.0003788900000000, -0.0001009600000000 ] - [ 0.0008116800000000, 0.0000968600000000, 0.0000434700000000 ] - [ 0.0007390500000000, 0.0001566400000000, 0.0000015600000000 ] - [ -0.0033890100000000, -0.0000713300000000, 0.0003426000000000 ] - [ -0.0012629300000000, -0.0001281900000000, -0.0006847000000000 ] - [ 0.0031135000000000, 0.0012050700000000, -0.0000388700000000 ] - [ 0.0006206700000000, 0.0003223000000000, -0.0000821700000000 ] - [ 0.0005595600000000, 0.0002439500000000, -0.0000046500000000 ] - [ 0.0005663700000000, 0.0002294600000000, -0.0000260700000000 ] - [ -0.0004826100000000, -0.0001337900000000, -0.0000223600000000 ] - [ -0.0004836100000000, -0.0001958400000000, -0.0000331200000000 ] - [ -0.0123591800000000, 0.0211326600000000, -0.0036880500000000 ] - [ -0.0002280900000000, 0.0003879700000000, -0.0001570900000000 ] - [ 0.0032311500000000, -0.0028380100000000, 0.0006078100000000 ] - [ -0.0001246600000000, -0.0003954200000000, -0.0005164100000000 ] - [ -0.0001552900000000, -0.0002427200000000, 0.0000147700000000 ] - [ 0.0000040200000000, -0.0002307200000000, -0.0001286000000000 ] - [ -0.0002024900000000, 0.0001142800000000, -0.0000068900000000 ] - [ -0.0001681200000000, 0.0001925100000000, -0.0000892000000000 ] - [ -0.0000937600000000, 0.0011397900000000, 0.0020654500000000 ] - [ -0.0001871300000000, 0.0000417600000000, -0.0014672000000000 ] - [ 0.0020741600000000, 0.0003137700000000, 0.0014263800000000 ] - [ 0.0006063400000000, 0.0003903400000000, -0.0002808900000000 ] - [ -0.0001274000000000, 0.0003179200000000, 0.0000451600000000 ] - [ -0.0001486600000000, 0.0003119700000000, 0.0000223800000000 ] - [ 0.0002731700000000, -0.0003091200000000, 0.0000274200000000 ] - [ 0.0004057100000000, -0.0004573500000000, -0.0000628800000000 ] - [ -0.0020755800000000, 0.0006123400000000, -0.0024481800000000 ] - [ -0.0127394200000000, 0.0106148200000000, 0.0089365300000000 ] - [ 0.0018190100000000, -0.0015008500000000, -0.0031024100000000 ] - [ 0.0021298700000000, -0.0010563900000000, 0.0016761200000000 ] - [ -0.0005988200000000, 0.0003577800000000, 0.0004593900000000 ] - [ -0.0004106600000000, 0.0001271200000000, 0.0001701200000000 ] - [ 0.0002937000000000, -0.0003112200000000, 0.0002326100000000 ] - [ 0.0002745000000000, -0.0002285900000000, 0.0001855200000000 ] - [ 0.0016469400000000, 0.0019075100000000, -0.0046078500000000 ] - [ 0.0000833900000000, 0.0013520900000000, 0.0018698300000000 ] - [ 0.0014699600000000, -0.0001457500000000, -0.0012093900000000 ] - [ 0.0007005700000000, -0.0002704700000000, -0.0000147200000000 ] - [ 0.0002758000000000, -0.0001604800000000, -0.0001991200000000 ] - [ 0.0003096100000000, -0.0001768800000000, -0.0002923700000000 ] - [ -0.0001021800000000, 0.0001300100000000, -0.0000990500000000 ] - [ -0.0001885100000000, 0.0001146100000000, -0.0002779100000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0095234700000000, -0.0044563000000000, 0.0037978800000000 ] - [ -0.0008117200000000, -0.0000303400000000, 0.0024179400000000 ] - [ -0.0001819500000000, -0.0000247600000000, -0.0000034600000000 ] - [ -0.0002190400000000, -0.0001258700000000, 0.0001397200000000 ] - [ 0.0165185300000000, 0.0035288000000000, 0.0022140000000000 ] - [ 0.0010467600000000, -0.0003750400000000, -0.0002721600000000 ] - [ 0.0003187900000000, -0.0003194600000000, 0.0000089900000000 ] - [ 0.0001842600000000, -0.0000872800000000, -0.0001450200000000 ] - [ 0.0008665900000000, 0.0006326400000000, 0.0002898800000000 ] - [ 0.0003337500000000, 0.0002002500000000, -0.0001526200000000 ] - [ -0.0011381100000000, 0.0000728900000000, 0.0000999900000000 ] - [ -0.0005019500000000, -0.0000043400000000, -0.0000634300000000 ] - [ 0.0004081900000000, -0.0001859400000000, -0.0001142600000000 ] - [ 0.0002885100000000, -0.0001131000000000, 0.0001079600000000 ] - [ -0.0003950800000000, -0.0004703400000000, 0.0007701900000000 ] - [ -0.0002007100000000, -0.0006771400000000, -0.0011635300000000 ] - [ -0.0820658700000000, 0.0105506100000000, 0.0089206600000000 ] - [ -0.0016218600000000, -0.0005843000000000, -0.0010333600000000 ] - [ 0.0054183100000000, -0.0061427800000000, 0.0041708500000000 ] - [ 0.0013085400000000, 0.0004944000000000, -0.0017529900000000 ] - [ -0.0005194100000000, -0.0001633900000000, -0.0006000600000000 ] - [ 0.0002799200000000, -0.0000708600000000, -0.0011320900000000 ] - [ -0.0005195700000000, -0.0002821100000000, -0.0008762200000000 ] - [ -0.0005905000000000, -0.0001193100000000, -0.0010147800000000 ] - [ -0.0048655800000000, 0.0061020200000000, 0.0032197300000000 ] - [ -0.0035352500000000, 0.0004680500000000, -0.0063696100000000 ] - [ 0.0053709800000000, -0.0001810400000000, -0.0001064000000000 ] - [ 0.0029314200000000, 0.0005401600000000, -0.0023357700000000 ] - [ -0.0007833900000000, 0.0000344100000000, 0.0009532600000000 ] - [ -0.0007537200000000, -0.0000588800000000, 0.0007986800000000 ] - [ 0.0010478400000000, -0.0000564100000000, 0.0010506400000000 ] - [ 0.0010361400000000, -0.0002106600000000, 0.0007426800000000 ] - [ 0.0835564800000000, -0.0173101700000000, -0.0171047800000000 ] - [ 0.0004967400000000, 0.0003929200000000, 0.0000720700000000 ] - [ -0.0082857800000000, 0.0016221700000000, -0.0013015500000000 ] - [ -0.0002091400000000, -0.0003471100000000, 0.0002471000000000 ] - [ 0.0001404400000000, 0.0000349400000000, 0.0002439200000000 ] - [ -0.0000007000000000, -0.0000284700000000, 0.0002975400000000 ] - [ 0.0000907500000000, 0.0001719100000000, 0.0001688400000000 ] - [ 0.0000861900000000, 0.0001230300000000, 0.0002392900000000 ] - [ -0.0028599200000000, -0.0020050100000000, -0.0068265100000000 ] - [ 0.0004033900000000, -0.0000023500000000, 0.0014828800000000 ] - [ -0.0019525800000000, 0.0001803300000000, -0.0004180000000000 ] - [ -0.0007310800000000, -0.0002804000000000, 0.0004669500000000 ] - [ 0.0001183400000000, 0.0000994500000000, -0.0002414600000000 ] - [ 0.0001182500000000, 0.0001648000000000, -0.0002018500000000 ] - [ -0.0001878800000000, -0.0000249000000000, -0.0002354800000000 ] - [ -0.0001881100000000, 0.0000619200000000, -0.0001980000000000 ] - [ -0.0117137300000000, 0.0404121000000000, 0.0088551100000000 ] - [ 0.0005573300000000, 0.0002689800000000, 0.0002548700000000 ] - [ -0.0037704500000000, 0.0005124400000000, -0.0003698200000000 ] - [ -0.0005418700000000, -0.0003367200000000, 0.0003647000000000 ] - [ -0.0001850400000000, 0.0002605500000000, -0.0000657300000000 ] - [ -0.0005081800000000, -0.0000814400000000, 0.0001297500000000 ] - [ 0.0005310800000000, 0.0003699100000000, -0.0000169900000000 ] - [ 0.0006034100000000, 0.0003082900000000, 0.0000260400000000 ] - [ 0.0047491200000000, -0.0003893600000000, -0.0003055200000000 ] - [ 0.0025900200000000, -0.0003430200000000, 0.0007128500000000 ] - [ -0.0044658200000000, -0.0007563800000000, 0.0000648700000000 ] - [ -0.0019452800000000, 0.0001339800000000, 0.0001118700000000 ] - [ 0.0007842300000000, 0.0002229800000000, -0.0000223000000000 ] - [ 0.0007757900000000, 0.0002361800000000, -0.0000018800000000 ] - [ -0.0008578400000000, -0.0003260100000000, -0.0000073900000000 ] - [ -0.0008568900000000, -0.0002637900000000, 0.0000079100000000 ] - [ 0.0128294200000000, -0.0204736300000000, 0.0038185600000000 ] - [ 0.0005496300000000, 0.0001914000000000, 0.0002424000000000 ] - [ -0.0035866900000000, 0.0022821400000000, -0.0005372600000000 ] - [ -0.0001961700000000, -0.0001955200000000, 0.0005959600000000 ] - [ 0.0004798200000000, -0.0003301200000000, -0.0000818500000000 ] - [ 0.0003233800000000, -0.0003536900000000, 0.0000611000000000 ] - [ -0.0001248000000000, 0.0004778300000000, -0.0000595100000000 ] - [ -0.0001579800000000, 0.0003969200000000, 0.0000232300000000 ] - [ -0.0002244200000000, -0.0017193100000000, -0.0021146200000000 ] - [ -0.0001429000000000, -0.0006308500000000, 0.0013917900000000 ] - [ -0.0017494600000000, 0.0002615800000000, -0.0014918200000000 ] - [ -0.0002756900000000, 0.0001907800000000, 0.0002149600000000 ] - [ -0.0001992000000000, 0.0002726000000000, 0.0000212200000000 ] - [ -0.0001771600000000, 0.0002790200000000, 0.0000431900000000 ] - [ 0.0000550500000000, -0.0002762500000000, 0.0000367000000000 ] - [ -0.0000771600000000, -0.0001250600000000, 0.0001307700000000 ] - [ 0.0015090100000000, -0.0009728300000000, 0.0020087200000000 ] - [ 0.0122322000000000, -0.0108628000000000, -0.0093656800000000 ] - [ -0.0012519500000000, 0.0018643700000000, 0.0026707400000000 ] - [ -0.0015713700000000, 0.0014136400000000, -0.0021646900000000 ] - [ 0.0000178800000000, -0.0000042000000000, -0.0000060200000000 ] - [ -0.0001693500000000, 0.0002196800000000, 0.0002890800000000 ] - [ 0.0002864100000000, -0.0000287600000000, 0.0002235500000000 ] - [ 0.0003065500000000, -0.0001130800000000, 0.0002732200000000 ] - [ -0.0010463100000000, -0.0015415800000000, 0.0050041600000000 ] - [ 0.0005040700000000, -0.0010065600000000, -0.0014004200000000 ] - [ -0.0020449400000000, -0.0002083800000000, 0.0016541800000000 ] - [ -0.0012820300000000, -0.0000773100000000, 0.0004764800000000 ] - [ 0.0003057600000000, -0.0001798300000000, -0.0002572700000000 ] - [ 0.0002709400000000, -0.0001647200000000, -0.0001629700000000 ] - [ -0.0004757500000000, 0.0002172100000000, -0.0003597100000000 ] - [ -0.0003894100000000, 0.0002309800000000, -0.0001748000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0064157500000000, 0.0177122700000000, -0.0069536000000000 ] - [ -0.0016084500000000, 0.0087669900000000, -0.0019427700000000 ] - [ -0.0001387600000000, -0.0020622500000000, 0.0003543100000000 ] - [ -0.0002702900000000, -0.0022244900000000, -0.0001742800000000 ] - [ -0.0009419700000000, 0.0110000200000000, 0.0025221600000000 ] - [ -0.0005682600000000, 0.0021865600000000, -0.0009379600000000 ] - [ 0.0001936100000000, -0.0022700300000000, -0.0000265700000000 ] - [ -0.0000478900000000, -0.0013694400000000, -0.0001869500000000 ] - [ -0.0021258100000000, -0.0009036600000000, -0.0002023100000000 ] - [ 0.0000167700000000, 0.0001401200000000, -0.0001197400000000 ] - [ -0.0003091700000000, -0.0021994900000000, 0.0002147000000000 ] - [ -0.0000365600000000, -0.0005806100000000, -0.0002832700000000 ] - [ -0.0001886900000000, -0.0006498900000000, -0.0003777300000000 ] - [ -0.0001860400000000, -0.0004703800000000, 0.0003247400000000 ] - [ 0.0016409900000000, -0.0007364700000000, 0.0019508800000000 ] - [ 0.0011869200000000, -0.0013070900000000, -0.0018852300000000 ] - [ -0.0142266100000000, 0.3201661300000000, 0.0595527900000000 ] - [ 0.0013589300000000, 0.0022843200000000, -0.0007448400000000 ] - [ 0.0074989900000000, 0.0039926900000000, 0.0038718800000000 ] - [ -0.0002863000000000, 0.0011878400000000, -0.0012878300000000 ] - [ 0.0009596200000000, -0.0040262200000000, -0.0011753900000000 ] - [ 0.0005352200000000, -0.0013086200000000, -0.0011430900000000 ] - [ -0.0001866800000000, -0.0021570000000000, -0.0009233300000000 ] - [ -0.0006501700000000, -0.0009939000000000, -0.0010372900000000 ] - [ -0.0079143200000000, 0.0033156500000000, -0.0064415000000000 ] - [ -0.0026597000000000, 0.0045020600000000, 0.0047724100000000 ] - [ 0.0015748500000000, 0.0021931300000000, -0.0004089300000000 ] - [ -0.0001358500000000, 0.0023917300000000, -0.0023179800000000 ] - [ -0.0010853900000000, -0.0019834800000000, 0.0003183800000000 ] - [ -0.0008632700000000, -0.0019778400000000, 0.0013478100000000 ] - [ 0.0004782600000000, -0.0012214200000000, 0.0014661700000000 ] - [ 0.0007424700000000, -0.0013729700000000, 0.0003784500000000 ] - [ 0.0158862500000000, -0.4091350200000000, -0.0710456700000000 ] - [ -0.0004311100000000, -0.0013294600000000, -0.0000209600000000 ] - [ -0.0015468800000000, -0.0034087500000000, -0.0006380400000000 ] - [ 0.0003789200000000, -0.0009665700000000, 0.0006547200000000 ] - [ -0.0000089600000000, 0.0022272300000000, 0.0006665500000000 ] - [ -0.0000667900000000, 0.0007679700000000, 0.0004397000000000 ] - [ 0.0002040900000000, 0.0013629700000000, 0.0000023400000000 ] - [ 0.0001577100000000, 0.0006788500000000, 0.0000940800000000 ] - [ 0.0019905900000000, -0.0036711900000000, 0.0010862600000000 ] - [ 0.0000324500000000, -0.0030311900000000, -0.0003053100000000 ] - [ -0.0002186500000000, -0.0013562000000000, 0.0003092300000000 ] - [ 0.0002393100000000, -0.0015214000000000, 0.0007131300000000 ] - [ 0.0001982700000000, 0.0012587500000000, 0.0000456600000000 ] - [ 0.0001327600000000, 0.0012585800000000, 0.0000024400000000 ] - [ 0.0000233100000000, 0.0007652400000000, -0.0004517400000000 ] - [ -0.0000633500000000, 0.0007652400000000, -0.0003063600000000 ] - [ -0.0166848900000000, 0.0141331100000000, 0.0072888200000000 ] - [ -0.0009056900000000, -0.0005888100000000, 0.0002298900000000 ] - [ -0.0020450900000000, -0.0012813500000000, -0.0002736500000000 ] - [ 0.0006708500000000, -0.0005517100000000, 0.0003646200000000 ] - [ -0.0008548400000000, 0.0011670200000000, 0.0000971500000000 ] - [ -0.0006231200000000, 0.0003680300000000, 0.0001621500000000 ] - [ 0.0004871000000000, 0.0009038600000000, -0.0000640100000000 ] - [ 0.0006940800000000, 0.0006322800000000, 0.0000077400000000 ] - [ 0.0041122200000000, 0.0006928100000000, 0.0061134000000000 ] - [ 0.0016304200000000, -0.0011670400000000, -0.0032693700000000 ] - [ -0.0021007400000000, -0.0017718100000000, -0.0002343200000000 ] - [ 0.0001850900000000, -0.0006388800000000, 0.0005566900000000 ] - [ 0.0008316100000000, 0.0012218400000000, 0.0003632300000000 ] - [ 0.0007957300000000, 0.0010749200000000, -0.0001538600000000 ] - [ -0.0005146200000000, 0.0002838400000000, -0.0002645900000000 ] - [ -0.0006283300000000, 0.0002339300000000, 0.0001472300000000 ] - [ 0.0109769600000000, 0.0394062900000000, -0.0090716700000000 ] - [ -0.0002234900000000, -0.0007308400000000, 0.0015313400000000 ] - [ -0.0069151900000000, 0.0003387300000000, -0.0003598100000000 ] - [ 0.0001250100000000, -0.0009650400000000, 0.0007261800000000 ] - [ 0.0000512500000000, 0.0016840800000000, -0.0000460100000000 ] - [ 0.0002355700000000, 0.0002432500000000, -0.0002292600000000 ] - [ -0.0006331500000000, 0.0014841100000000, -0.0000078700000000 ] - [ -0.0002147700000000, 0.0008632400000000, 0.0001108600000000 ] - [ 0.0022445600000000, -0.0008727000000000, 0.0018876900000000 ] - [ 0.0005335500000000, -0.0009380800000000, -0.0013657000000000 ] - [ -0.0005884800000000, -0.0010744800000000, -0.0009326400000000 ] - [ 0.0004006200000000, -0.0004928200000000, 0.0005191900000000 ] - [ -0.0001109000000000, 0.0010530500000000, 0.0001463000000000 ] - [ -0.0000289900000000, 0.0013466500000000, -0.0004126800000000 ] - [ 0.0000257300000000, 0.0001806900000000, -0.0001083100000000 ] - [ -0.0000133800000000, 0.0005440700000000, 0.0003968000000000 ] - [ 0.0003221500000000, -0.0017923300000000, 0.0008035900000000 ] - [ 0.0027774400000000, 0.0082785200000000, 0.0170323500000000 ] - [ -0.0002443100000000, 0.0004356500000000, 0.0010308800000000 ] - [ -0.0024857600000000, -0.0005993000000000, -0.0024073600000000 ] - [ -0.0002874100000000, 0.0017182200000000, 0.0000704200000000 ] - [ -0.0002120200000000, 0.0006716800000000, 0.0003536100000000 ] - [ 0.0001479200000000, 0.0006559600000000, 0.0002585100000000 ] - [ 0.0003337000000000, 0.0002404600000000, 0.0003453000000000 ] - [ 0.0024087200000000, -0.0005682400000000, -0.0035564100000000 ] - [ 0.0020083800000000, -0.0007064800000000, 0.0025196300000000 ] - [ -0.0008364500000000, -0.0013737100000000, 0.0006634600000000 ] - [ -0.0002481000000000, -0.0008013900000000, 0.0001335900000000 ] - [ 0.0005032900000000, 0.0007233700000000, -0.0000440600000000 ] - [ 0.0003986600000000, 0.0003479600000000, -0.0004216200000000 ] - [ -0.0003036000000000, 0.0007378300000000, -0.0004663100000000 ] - [ -0.0002773900000000, 0.0005602900000000, 0.0000787100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0064550400000000, -0.0176444200000000, 0.0068906300000000 ] - [ 0.0016175200000000, -0.0088076300000000, 0.0017959800000000 ] - [ 0.0001419800000000, 0.0020726800000000, -0.0002149500000000 ] - [ 0.0002734300000000, 0.0022326100000000, 0.0003232300000000 ] - [ 0.0009843800000000, -0.0110442200000000, -0.0024090100000000 ] - [ 0.0005700900000000, -0.0021953600000000, 0.0010956000000000 ] - [ -0.0001972800000000, 0.0022783700000000, -0.0001170600000000 ] - [ 0.0000463400000000, 0.0013751600000000, 0.0000418600000000 ] - [ 0.0025089800000000, 0.0009065700000000, 0.0002073300000000 ] - [ 0.0003489400000000, -0.0001426000000000, 0.0001204500000000 ] - [ -0.0000478300000000, 0.0023006300000000, -0.0002241000000000 ] - [ -0.0003271000000000, 0.0005864900000000, 0.0002846800000000 ] - [ -0.0001764300000000, 0.0006569700000000, 0.0003776600000000 ] - [ -0.0001790400000000, 0.0004758000000000, -0.0003255000000000 ] - [ -0.0012905200000000, 0.0007371000000000, -0.0019652300000000 ] - [ -0.0008274900000000, 0.0013148200000000, 0.0018974500000000 ] - [ 0.0173911500000000, -0.3425152500000000, -0.0644067000000000 ] - [ -0.0000467600000000, -0.0022422500000000, 0.0026066400000000 ] - [ -0.0088285700000000, -0.0039510500000000, -0.0020505600000000 ] - [ -0.0010393100000000, -0.0012493200000000, 0.0031672200000000 ] - [ 0.0003481200000000, 0.0039916200000000, -0.0006555300000000 ] - [ 0.0007764100000000, 0.0012655000000000, -0.0006953200000000 ] - [ -0.0011221900000000, 0.0022139500000000, -0.0009159100000000 ] - [ -0.0006606400000000, 0.0010494200000000, -0.0008002500000000 ] - [ 0.0066005700000000, -0.0032535900000000, 0.0046122100000000 ] - [ 0.0013535900000000, -0.0045588500000000, -0.0066376600000000 ] - [ -0.0002780200000000, -0.0021598600000000, -0.0014307000000000 ] - [ 0.0014484900000000, -0.0023541300000000, 0.0004862400000000 ] - [ -0.0002287500000000, 0.0020393300000000, 0.0015162600000000 ] - [ -0.0004504000000000, 0.0020329100000000, 0.0004932500000000 ] - [ 0.0008353800000000, 0.0011782700000000, 0.0003688700000000 ] - [ 0.0005688400000000, 0.0013302000000000, 0.0014633300000000 ] - [ -0.0178615900000000, 0.4330421900000000, 0.0773631000000000 ] - [ 0.0002380400000000, 0.0014620500000000, -0.0004381500000000 ] - [ 0.0018257000000000, 0.0032600400000000, 0.0001932700000000 ] - [ -0.0001862500000000, 0.0008464400000000, -0.0011203500000000 ] - [ -0.0001864400000000, -0.0023554600000000, -0.0002144500000000 ] - [ -0.0001280700000000, -0.0008964300000000, 0.0000153000000000 ] - [ -0.0000104100000000, -0.0012404000000000, 0.0004541300000000 ] - [ 0.0000362400000000, -0.0005550200000000, 0.0003626100000000 ] - [ -0.0018720800000000, 0.0035072400000000, -0.0007064300000000 ] - [ 0.0001631800000000, 0.0029135100000000, 0.0007617700000000 ] - [ 0.0000268100000000, 0.0014934000000000, 0.0001460000000000 ] - [ -0.0004351800000000, 0.0016586600000000, -0.0002607700000000 ] - [ -0.0000027100000000, -0.0011334000000000, -0.0005000100000000 ] - [ 0.0000624300000000, -0.0011341800000000, -0.0004588000000000 ] - [ -0.0002185500000000, -0.0008953000000000, -0.0000024500000000 ] - [ -0.0001311300000000, -0.0008953900000000, -0.0001487800000000 ] - [ 0.0157638300000000, -0.0139972400000000, -0.0074680300000000 ] - [ -0.0004415700000000, 0.0010561100000000, -0.0002611900000000 ] - [ 0.0034072700000000, 0.0008070400000000, 0.0002474200000000 ] - [ 0.0006817400000000, 0.0000924900000000, -0.0003976200000000 ] - [ -0.0004903500000000, -0.0016325200000000, -0.0000709200000000 ] - [ -0.0007254100000000, -0.0008313200000000, -0.0001346000000000 ] - [ 0.0008595500000000, -0.0004435300000000, 0.0000912500000000 ] - [ 0.0006528500000000, -0.0001715400000000, 0.0000195300000000 ] - [ -0.0027630100000000, -0.0011556600000000, -0.0060274300000000 ] - [ -0.0002822700000000, 0.0007053100000000, 0.0032945300000000 ] - [ 0.0007669100000000, 0.0022543900000000, 0.0002613400000000 ] - [ -0.0015368300000000, 0.0011069300000000, -0.0005309000000000 ] - [ 0.0005180100000000, -0.0007612300000000, -0.0003894300000000 ] - [ 0.0005522500000000, -0.0006141900000000, 0.0001250500000000 ] - [ -0.0008370600000000, -0.0007478600000000, 0.0002389500000000 ] - [ -0.0007218500000000, -0.0006969400000000, -0.0001748800000000 ] - [ -0.0110298900000000, -0.0400343500000000, 0.0095306800000000 ] - [ 0.0005533000000000, 0.0013215100000000, -0.0014783000000000 ] - [ 0.0065339800000000, -0.0009114300000000, 0.0004468800000000 ] - [ -0.0004557900000000, 0.0003828600000000, -0.0006741000000000 ] - [ 0.0002765900000000, -0.0022745500000000, -0.0000213200000000 ] - [ 0.0000921900000000, -0.0008304200000000, 0.0001671600000000 ] - [ 0.0003044300000000, -0.0009012000000000, -0.0000573500000000 ] - [ -0.0001127300000000, -0.0002805000000000, -0.0001758700000000 ] - [ -0.0025621300000000, 0.0002800700000000, -0.0019245100000000 ] - [ -0.0008616000000000, 0.0003564100000000, 0.0013039700000000 ] - [ 0.0009230900000000, 0.0016711500000000, 0.0008759800000000 ] - [ -0.0000745800000000, 0.0010828400000000, -0.0005873400000000 ] - [ -0.0002156900000000, -0.0004700300000000, -0.0000805700000000 ] - [ -0.0002973800000000, -0.0007627300000000, 0.0004771600000000 ] - [ 0.0003031200000000, -0.0007672400000000, 0.0001728600000000 ] - [ 0.0003426000000000, -0.0011331400000000, -0.0003361900000000 ] - [ -0.0009080000000000, 0.0014624300000000, -0.0012761300000000 ] - [ -0.0034580800000000, -0.0087531600000000, -0.0178264400000000 ] - [ 0.0008408500000000, -0.0001142000000000, -0.0015263000000000 ] - [ 0.0030502800000000, 0.0009355000000000, 0.0019593500000000 ] - [ -0.0002884300000000, -0.0013808100000000, 0.0003808100000000 ] - [ -0.0003650000000000, -0.0003261300000000, 0.0000991100000000 ] - [ 0.0004276600000000, -0.0010034900000000, 0.0001949500000000 ] - [ 0.0002421700000000, -0.0005875000000000, 0.0001066100000000 ] - [ -0.0018304600000000, 0.0009097800000000, 0.0040160200000000 ] - [ -0.0014339900000000, 0.0010358400000000, -0.0020837300000000 ] - [ 0.0002662200000000, 0.0010369700000000, -0.0002142000000000 ] - [ -0.0003283500000000, 0.0004606900000000, 0.0003167300000000 ] - [ 0.0000751300000000, -0.0010706200000000, -0.0004072600000000 ] - [ 0.0001790400000000, -0.0006948500000000, -0.0000317000000000 ] - [ -0.0002722800000000, -0.0003929400000000, 0.0000154600000000 ] - [ -0.0002991100000000, -0.0002148700000000, -0.0005319200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0042214400000000, -0.0036575200000000, 0.0122312800000000 ] - [ -0.0054045600000000, 0.0051630000000000, -0.0101966100000000 ] - [ -0.0000646300000000, -0.0002515800000000, 0.0000365400000000 ] - [ -0.0002102000000000, -0.0005828300000000, 0.0000040000000000 ] - [ 0.0023677600000000, 0.0029873000000000, 0.0062011800000000 ] - [ 0.0003971300000000, 0.0004326000000000, -0.0035721800000000 ] - [ 0.0001774100000000, -0.0004661700000000, 0.0004034000000000 ] - [ 0.0000706100000000, -0.0003019100000000, -0.0005714600000000 ] - [ -0.0001263100000000, -0.0001683300000000, 0.0011672900000000 ] - [ 0.0001344400000000, 0.0001759200000000, -0.0006124400000000 ] - [ -0.0003085600000000, -0.0003292200000000, 0.0010332900000000 ] - [ -0.0002496400000000, -0.0002577500000000, -0.0007627400000000 ] - [ -0.0001725800000000, -0.0005079600000000, -0.0000133400000000 ] - [ -0.0000153700000000, 0.0001453100000000, -0.0000472500000000 ] - [ -0.0001404500000000, 0.0004719600000000, 0.0003836300000000 ] - [ 0.0012521100000000, -0.0013465500000000, -0.0011121300000000 ] - [ -0.0079051300000000, 0.0492103400000000, 0.0967333800000000 ] - [ 0.0000441400000000, 0.0002032700000000, -0.0053600500000000 ] - [ -0.0003136500000000, 0.0001557000000000, 0.0085550300000000 ] - [ 0.0008801100000000, 0.0013356800000000, -0.0049969300000000 ] - [ 0.0004350500000000, -0.0006573000000000, 0.0004785000000000 ] - [ 0.0004845300000000, -0.0002950600000000, -0.0017524300000000 ] - [ -0.0006447600000000, -0.0003484400000000, -0.0004590600000000 ] - [ -0.0006057700000000, -0.0002530100000000, -0.0013910400000000 ] - [ -0.0064793700000000, -0.0044710100000000, -0.0030325500000000 ] - [ 0.0033482900000000, 0.0014694600000000, -0.0036929500000000 ] - [ 0.0048307900000000, 0.0000118100000000, -0.0005789500000000 ] - [ -0.0007344500000000, 0.0006271800000000, -0.0012610600000000 ] - [ -0.0007125600000000, -0.0004906300000000, 0.0011034300000000 ] - [ -0.0006841800000000, -0.0002700000000000, 0.0006817000000000 ] - [ 0.0007937100000000, -0.0000555000000000, 0.0012136600000000 ] - [ 0.0007436500000000, -0.0004374100000000, 0.0006601400000000 ] - [ 0.0168012200000000, -0.0736588800000000, -0.1125912200000000 ] - [ -0.0003937800000000, 0.0002666800000000, 0.0016936200000000 ] - [ -0.0009588700000000, 0.0003493300000000, -0.0037101700000000 ] - [ 0.0005669400000000, -0.0009511600000000, 0.0017594300000000 ] - [ -0.0000825700000000, 0.0003864100000000, 0.0000414900000000 ] - [ -0.0000289500000000, 0.0001544300000000, 0.0004629500000000 ] - [ 0.0001571200000000, 0.0002886000000000, 0.0000480000000000 ] - [ 0.0000871100000000, 0.0001953200000000, 0.0003229200000000 ] - [ 0.0072601000000000, 0.0008296500000000, 0.0048625000000000 ] - [ -0.0011567600000000, -0.0005973900000000, 0.0015408700000000 ] - [ -0.0007533500000000, -0.0000231300000000, -0.0004137000000000 ] - [ 0.0001391300000000, -0.0004300000000000, 0.0007150400000000 ] - [ 0.0001235400000000, 0.0002941600000000, -0.0001817700000000 ] - [ 0.0000846700000000, 0.0003358300000000, -0.0001803900000000 ] - [ -0.0001281800000000, 0.0000204600000000, -0.0002511900000000 ] - [ -0.0000923600000000, 0.0001657500000000, -0.0002499400000000 ] - [ -0.0083780000000000, 0.0125011500000000, -0.0116779600000000 ] - [ -0.0003511300000000, 0.0000829300000000, 0.0012417000000000 ] - [ -0.0001363100000000, -0.0002732500000000, -0.0012052300000000 ] - [ -0.0000355300000000, -0.0004841700000000, 0.0009593800000000 ] - [ -0.0005835600000000, 0.0001385000000000, -0.0002918600000000 ] - [ -0.0006111200000000, -0.0000373600000000, 0.0003018500000000 ] - [ 0.0006416500000000, 0.0003926900000000, -0.0001406200000000 ] - [ 0.0006451300000000, 0.0003285900000000, 0.0001431400000000 ] - [ 0.0046262200000000, 0.0026663500000000, 0.0044084800000000 ] - [ -0.0012861000000000, -0.0017975800000000, 0.0027201800000000 ] - [ -0.0052229500000000, -0.0019772400000000, 0.0000778400000000 ] - [ 0.0009593600000000, 0.0001491800000000, 0.0002502200000000 ] - [ 0.0006910600000000, 0.0004570100000000, -0.0000518300000000 ] - [ 0.0007202700000000, 0.0003208700000000, 0.0000510300000000 ] - [ -0.0007341800000000, -0.0002707500000000, -0.0000892900000000 ] - [ -0.0006617100000000, -0.0000964600000000, 0.0000593600000000 ] - [ -0.0053084800000000, -0.0262606500000000, -0.0118241900000000 ] - [ -0.0005460500000000, -0.0001894900000000, 0.0031381000000000 ] - [ -0.0032409700000000, 0.0007769500000000, -0.0033387400000000 ] - [ 0.0005906400000000, -0.0007433800000000, 0.0023817400000000 ] - [ 0.0001405200000000, 0.0003967200000000, -0.0006635500000000 ] - [ 0.0002844000000000, -0.0003453600000000, 0.0002561100000000 ] - [ -0.0001466900000000, 0.0004113800000000, -0.0002132300000000 ] - [ -0.0002142100000000, 0.0005369300000000, 0.0001752000000000 ] - [ 0.0016433100000000, 0.0006246000000000, -0.0011355000000000 ] - [ -0.0014213800000000, -0.0009131500000000, 0.0015378600000000 ] - [ -0.0010706400000000, -0.0000943300000000, -0.0012995200000000 ] - [ 0.0005264900000000, 0.0001476000000000, 0.0006140900000000 ] - [ -0.0001916000000000, 0.0005993700000000, 0.0000420500000000 ] - [ -0.0001577400000000, 0.0003486000000000, -0.0000350800000000 ] - [ 0.0001598900000000, -0.0003522200000000, 0.0000445500000000 ] - [ -0.0000547500000000, 0.0000016500000000, 0.0000380500000000 ] - [ 0.0016050000000000, -0.0014206100000000, 0.0043817300000000 ] - [ 0.0084428700000000, 0.0379108800000000, 0.0173389100000000 ] - [ -0.0019086000000000, 0.0023994900000000, 0.0048144900000000 ] - [ 0.0032123300000000, -0.0008596900000000, -0.0028637100000000 ] - [ -0.0000702000000000, 0.0000779500000000, -0.0003749000000000 ] - [ -0.0002993700000000, 0.0004059000000000, 0.0006452500000000 ] - [ 0.0002468700000000, 0.0000152900000000, 0.0000035800000000 ] - [ 0.0003524700000000, -0.0000920600000000, 0.0004985500000000 ] - [ -0.0018805300000000, -0.0008190800000000, 0.0007998700000000 ] - [ 0.0019064600000000, 0.0006933100000000, 0.0028102600000000 ] - [ -0.0002576200000000, -0.0005453200000000, -0.0001868300000000 ] - [ -0.0011158300000000, -0.0001402000000000, 0.0012555900000000 ] - [ 0.0003395600000000, 0.0000464200000000, -0.0004234200000000 ] - [ 0.0002556900000000, -0.0001193700000000, -0.0000319000000000 ] - [ -0.0003844100000000, 0.0001934200000000, -0.0004707400000000 ] - [ -0.0003116700000000, 0.0003405900000000, -0.0000127800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0035587000000000, 0.0035917500000000, -0.0115687500000000 ] - [ 0.0054055200000000, -0.0051525100000000, 0.0100465300000000 ] - [ 0.0000622800000000, 0.0002417300000000, 0.0001143200000000 ] - [ 0.0002069700000000, 0.0005743200000000, 0.0001368800000000 ] - [ -0.0022964500000000, -0.0029248400000000, -0.0060116200000000 ] - [ -0.0003944100000000, -0.0004254700000000, 0.0037003000000000 ] - [ -0.0001741300000000, 0.0004549900000000, -0.0005491500000000 ] - [ -0.0000696200000000, 0.0002949900000000, 0.0004246000000000 ] - [ 0.0004805700000000, 0.0001655300000000, -0.0011715400000000 ] - [ 0.0002304400000000, -0.0001711000000000, 0.0006101500000000 ] - [ -0.0000571300000000, 0.0003156800000000, -0.0010228400000000 ] - [ -0.0001154600000000, 0.0002522600000000, 0.0007594300000000 ] - [ -0.0001899100000000, 0.0005019400000000, 0.0000138400000000 ] - [ -0.0003473900000000, -0.0001475400000000, 0.0000458300000000 ] - [ 0.0005139200000000, -0.0004759500000000, -0.0003666600000000 ] - [ -0.0008900000000000, 0.0013401400000000, 0.0010973300000000 ] - [ 0.0091738700000000, -0.0494247000000000, -0.0944333900000000 ] - [ 0.0012541800000000, -0.0001484400000000, 0.0071673800000000 ] - [ -0.0009796200000000, -0.0001661900000000, -0.0066912200000000 ] - [ -0.0021665200000000, -0.0013753200000000, 0.0067785800000000 ] - [ 0.0008736800000000, 0.0005878400000000, -0.0023193300000000 ] - [ 0.0008249800000000, 0.0002405900000000, -0.0000848500000000 ] - [ -0.0006663600000000, 0.0003885600000000, -0.0013755600000000 ] - [ -0.0007054400000000, 0.0002961900000000, -0.0004482600000000 ] - [ 0.0051540800000000, 0.0044145200000000, 0.0012057600000000 ] - [ -0.0046840900000000, -0.0015030700000000, 0.0018381200000000 ] - [ -0.0034687600000000, 0.0000438200000000, -0.0012417300000000 ] - [ 0.0020575000000000, -0.0005673600000000, -0.0005976900000000 ] - [ -0.0006006700000000, 0.0005290100000000, 0.0007327200000000 ] - [ -0.0006295700000000, 0.0003103100000000, 0.0011524100000000 ] - [ 0.0005190100000000, 0.0000016700000000, 0.0006270000000000 ] - [ 0.0005716700000000, 0.0003828500000000, 0.0011696900000000 ] - [ -0.0161619700000000, 0.0745817800000000, 0.1110568400000000 ] - [ 0.0002018400000000, -0.0001455500000000, -0.0021442800000000 ] - [ 0.0011718500000000, -0.0004875300000000, 0.0032287200000000 ] - [ -0.0003734000000000, 0.0008187200000000, -0.0022035900000000 ] - [ -0.0001096700000000, -0.0004997200000000, 0.0004183000000000 ] - [ -0.0001646400000000, -0.0002750800000000, -0.0000063800000000 ] - [ 0.0000373500000000, -0.0001585400000000, 0.0004080500000000 ] - [ 0.0001071700000000, -0.0000681600000000, 0.0001328300000000 ] - [ -0.0069406000000000, -0.0009681400000000, -0.0043332800000000 ] - [ 0.0013511100000000, 0.0004648500000000, -0.0010756100000000 ] - [ 0.0005480400000000, 0.0001450300000000, 0.0008591300000000 ] - [ -0.0003345600000000, 0.0005481200000000, -0.0002516800000000 ] - [ 0.0000707800000000, -0.0001623700000000, -0.0002750400000000 ] - [ 0.0001096600000000, -0.0002057600000000, -0.0002736400000000 ] - [ -0.0000654600000000, -0.0001422000000000, -0.0002072600000000 ] - [ -0.0001024000000000, -0.0002884900000000, -0.0002057200000000 ] - [ 0.0070028400000000, -0.0119114700000000, 0.0118346200000000 ] - [ -0.0009858900000000, 0.0003758700000000, -0.0012643200000000 ] - [ 0.0014658600000000, -0.0002020800000000, 0.0011764800000000 ] - [ 0.0013681800000000, 0.0000196600000000, -0.0009792100000000 ] - [ -0.0007621500000000, -0.0005930800000000, 0.0003192900000000 ] - [ -0.0007349300000000, -0.0004230500000000, -0.0002745700000000 ] - [ 0.0007036400000000, 0.0000743200000000, 0.0001655800000000 ] - [ 0.0007002100000000, 0.0001376000000000, -0.0001167500000000 ] - [ -0.0032429300000000, -0.0030799400000000, -0.0043187100000000 ] - [ 0.0026529300000000, 0.0013529800000000, -0.0027289100000000 ] - [ 0.0038257100000000, 0.0024017700000000, -0.0000576400000000 ] - [ -0.0023140500000000, 0.0003118700000000, -0.0002182800000000 ] - [ 0.0006568700000000, 0.0000104300000000, 0.0000246400000000 ] - [ 0.0006271500000000, 0.0001462300000000, -0.0000779300000000 ] - [ -0.0006122100000000, -0.0001915300000000, 0.0000607800000000 ] - [ -0.0006869400000000, -0.0003666400000000, -0.0000842900000000 ] - [ 0.0056033700000000, 0.0268902800000000, 0.0117609200000000 ] - [ 0.0008730500000000, 0.0007684900000000, -0.0030610800000000 ] - [ 0.0028805800000000, -0.0013522000000000, 0.0033701000000000 ] - [ -0.0009153200000000, 0.0001580100000000, -0.0022987300000000 ] - [ 0.0001891400000000, -0.0009744900000000, 0.0006004900000000 ] - [ 0.0000439900000000, -0.0002376900000000, -0.0003240300000000 ] - [ -0.0001812700000000, 0.0001773500000000, 0.0001463400000000 ] - [ -0.0001126000000000, 0.0000515000000000, -0.0002412900000000 ] - [ -0.0019545700000000, -0.0012078500000000, 0.0010648300000000 ] - [ 0.0010978300000000, 0.0003250000000000, -0.0015995100000000 ] - [ 0.0013801600000000, 0.0006714200000000, 0.0012151700000000 ] - [ -0.0002014400000000, 0.0004327900000000, -0.0006750800000000 ] - [ -0.0001361800000000, -0.0000099300000000, 0.0000222800000000 ] - [ -0.0001687700000000, 0.0002401000000000, 0.0001004400000000 ] - [ 0.0001657700000000, -0.0002310500000000, 0.0000186100000000 ] - [ 0.0003806100000000, -0.0005831000000000, 0.0000294900000000 ] - [ -0.0021659200000000, 0.0010600800000000, -0.0048101000000000 ] - [ -0.0092778900000000, -0.0389916900000000, -0.0181598800000000 ] - [ 0.0024680800000000, -0.0020218400000000, -0.0052172900000000 ] - [ -0.0026484400000000, 0.0012067900000000, 0.0024035100000000 ] - [ -0.0005060700000000, 0.0002747300000000, 0.0008250500000000 ] - [ -0.0002767900000000, -0.0000605000000000, -0.0001929000000000 ] - [ 0.0003303900000000, -0.0003559600000000, 0.0004477500000000 ] - [ 0.0002253700000000, -0.0002491100000000, -0.0000447900000000 ] - [ 0.0024689900000000, 0.0011627000000000, -0.0003386500000000 ] - [ -0.0013238800000000, -0.0003486100000000, -0.0023476200000000 ] - [ -0.0003317100000000, 0.0001963100000000, 0.0006512800000000 ] - [ 0.0005312100000000, -0.0002064000000000, -0.0008020200000000 ] - [ 0.0002392600000000, -0.0003869000000000, -0.0000298400000000 ] - [ 0.0003220400000000, -0.0002218500000000, -0.0004188200000000 ] - [ -0.0001943000000000, 0.0001534300000000, 0.0000152000000000 ] - [ -0.0002659500000000, 0.0000041000000000, -0.0004363300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0069862300000000, 0.0072545400000000, 0.0119875400000000 ] - [ -0.0043110600000000, 0.0069396800000000, -0.0100227600000000 ] - [ 0.0000077900000000, -0.0002164800000000, 0.0004154900000000 ] - [ -0.0000395500000000, -0.0002815400000000, -0.0003481700000000 ] - [ 0.0043481400000000, 0.0021674800000000, 0.0014496300000000 ] - [ 0.0001672100000000, -0.0003648300000000, 0.0002172400000000 ] - [ -0.0001100800000000, 0.0004914300000000, -0.0000931600000000 ] - [ -0.0000958400000000, 0.0001992100000000, -0.0000906900000000 ] - [ -0.0032756400000000, -0.0014333500000000, -0.0001496300000000 ] - [ -0.0003647600000000, -0.0001010600000000, -0.0000320000000000 ] - [ 0.0005138400000000, 0.0010721900000000, -0.0000648700000000 ] - [ 0.0001449400000000, 0.0001250800000000, -0.0000339700000000 ] - [ -0.0006888200000000, -0.0003178300000000, -0.0001920900000000 ] - [ -0.0005759600000000, -0.0001798700000000, 0.0002007900000000 ] - [ 0.0025735100000000, 0.0006899300000000, -0.0011640200000000 ] - [ 0.0023743500000000, 0.0005292100000000, 0.0011545100000000 ] - [ 0.3174118500000000, -0.0641715700000000, -0.0100088700000000 ] - [ 0.0043648600000000, 0.0003973100000000, 0.0013837500000000 ] - [ -0.0125482400000000, 0.0052616200000000, -0.0005663600000000 ] - [ -0.0033084400000000, -0.0002444900000000, 0.0009686400000000 ] - [ 0.0033868500000000, -0.0007775800000000, -0.0006209900000000 ] - [ 0.0014381700000000, 0.0000796000000000, -0.0008321300000000 ] - [ -0.0011704600000000, -0.0001417300000000, -0.0007919000000000 ] - [ -0.0009208700000000, 0.0001017200000000, -0.0009284400000000 ] - [ 0.0054588000000000, -0.0033790200000000, -0.0033729400000000 ] - [ 0.0056541000000000, -0.0016266500000000, 0.0031038200000000 ] - [ -0.0068336700000000, 0.0017694000000000, -0.0069127300000000 ] - [ -0.0078040300000000, -0.0006631400000000, 0.0079661500000000 ] - [ -0.0002312000000000, 0.0000947600000000, 0.0010591300000000 ] - [ -0.0002772600000000, 0.0001998600000000, 0.0009431400000000 ] - [ -0.0003721800000000, 0.0001534900000000, 0.0008768700000000 ] - [ -0.0002946900000000, 0.0002003800000000, 0.0011688500000000 ] - [ 0.0111142800000000, -0.0160937400000000, -0.0079213000000000 ] - [ -0.0013227600000000, -0.0001754700000000, 0.0000869800000000 ] - [ 0.0045467000000000, -0.0027893200000000, 0.0005726400000000 ] - [ 0.0013085700000000, -0.0000636300000000, 0.0004711200000000 ] - [ -0.0005846800000000, 0.0001297300000000, 0.0001406600000000 ] - [ -0.0002604100000000, -0.0001074500000000, 0.0001679100000000 ] - [ 0.0002406100000000, 0.0002460900000000, 0.0001972100000000 ] - [ 0.0001672200000000, 0.0000385400000000, 0.0002011300000000 ] - [ -0.0039847500000000, 0.0033465800000000, 0.0041475700000000 ] - [ -0.0018319200000000, 0.0008822400000000, -0.0017275400000000 ] - [ 0.0037007200000000, -0.0013824000000000, 0.0047706200000000 ] - [ 0.0011807000000000, 0.0009223700000000, -0.0014129900000000 ] - [ -0.0000060600000000, -0.0000601100000000, -0.0002753400000000 ] - [ -0.0000138400000000, -0.0000942600000000, -0.0002444600000000 ] - [ 0.0000870700000000, -0.0001049500000000, -0.0002161800000000 ] - [ 0.0000879500000000, -0.0002193200000000, -0.0002888200000000 ] - [ -0.4126162000000000, 0.0792267900000000, 0.0098450700000000 ] - [ -0.0028213900000000, 0.0003573200000000, -0.0000797300000000 ] - [ 0.0120613200000000, 0.0019649100000000, -0.0015625800000000 ] - [ 0.0023938100000000, -0.0001585000000000, -0.0000447900000000 ] - [ -0.0020147300000000, -0.0008729200000000, -0.0000029000000000 ] - [ -0.0010478900000000, -0.0005132500000000, -0.0001041400000000 ] - [ 0.0009963800000000, 0.0003270800000000, -0.0000139500000000 ] - [ 0.0008469300000000, 0.0002257300000000, 0.0000166600000000 ] - [ -0.0038871400000000, -0.0000994300000000, -0.0005172800000000 ] - [ -0.0032250500000000, -0.0006964300000000, 0.0001032200000000 ] - [ 0.0058016200000000, 0.0000592800000000, 0.0003941500000000 ] - [ 0.0058862500000000, 0.0000430100000000, -0.0010858000000000 ] - [ 0.0004167700000000, 0.0001674900000000, -0.0000922800000000 ] - [ 0.0004162700000000, 0.0001526200000000, 0.0000271600000000 ] - [ -0.0001247700000000, -0.0000375400000000, -0.0001360500000000 ] - [ -0.0001247500000000, -0.0001005100000000, 0.0000369300000000 ] - [ 0.0339161400000000, -0.0063535500000000, -0.0191602100000000 ] - [ -0.0008041600000000, 0.0005132100000000, 0.0010793300000000 ] - [ 0.0032004000000000, -0.0017003000000000, 0.0014362400000000 ] - [ 0.0008992600000000, -0.0010750000000000, 0.0009006400000000 ] - [ -0.0005297800000000, 0.0006111200000000, -0.0001499100000000 ] - [ -0.0001215800000000, -0.0002455100000000, -0.0001201000000000 ] - [ -0.0000172800000000, 0.0002655100000000, -0.0000502600000000 ] - [ -0.0000821400000000, 0.0002444900000000, -0.0000568500000000 ] - [ -0.0029646700000000, 0.0014893200000000, 0.0026868900000000 ] - [ -0.0006650100000000, 0.0001783200000000, -0.0008454700000000 ] - [ 0.0049166600000000, -0.0002926800000000, 0.0050339100000000 ] - [ 0.0013293500000000, 0.0003078600000000, -0.0015760900000000 ] - [ -0.0002524300000000, 0.0003368700000000, 0.0000093100000000 ] - [ -0.0002811700000000, 0.0002711000000000, 0.0000471800000000 ] - [ 0.0004034200000000, -0.0005035100000000, 0.0000001500000000 ] - [ 0.0006730300000000, -0.0005840100000000, -0.0001151000000000 ] - [ -0.0016591300000000, 0.0000802200000000, -0.0018724100000000 ] - [ 0.0364614700000000, -0.0130048700000000, 0.0222393500000000 ] - [ 0.0016129100000000, -0.0005507600000000, -0.0017901500000000 ] - [ 0.0035596900000000, -0.0014050800000000, -0.0015141300000000 ] - [ -0.0008640300000000, 0.0007304500000000, 0.0002710900000000 ] - [ -0.0005637200000000, 0.0001312900000000, 0.0003000800000000 ] - [ 0.0004088100000000, -0.0001802000000000, 0.0001855500000000 ] - [ 0.0003793900000000, -0.0001854100000000, 0.0002958000000000 ] - [ -0.0026031300000000, 0.0028679700000000, -0.0041644400000000 ] - [ -0.0001327000000000, 0.0010779000000000, 0.0015639500000000 ] - [ 0.0079913700000000, -0.0006194100000000, -0.0080847600000000 ] - [ 0.0003433900000000, -0.0004303700000000, 0.0021312900000000 ] - [ 0.0001641700000000, -0.0001910000000000, -0.0002559900000000 ] - [ 0.0002101600000000, -0.0002011100000000, -0.0001987200000000 ] - [ 0.0001252000000000, 0.0000060500000000, -0.0001209200000000 ] - [ -0.0000761400000000, 0.0000628100000000, -0.0002279700000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0069582500000000, -0.0072936900000000, -0.0121355100000000 ] - [ 0.0043040200000000, -0.0069744900000000, 0.0099134200000000 ] - [ -0.0000137600000000, 0.0002118100000000, -0.0002669500000000 ] - [ 0.0000310000000000, 0.0002738200000000, 0.0004900500000000 ] - [ -0.0036616100000000, -0.0014679000000000, -0.0010481300000000 ] - [ -0.0001437800000000, 0.0003611800000000, -0.0000829500000000 ] - [ 0.0001227500000000, -0.0005014400000000, -0.0000517600000000 ] - [ 0.0001025500000000, -0.0002055700000000, -0.0000580400000000 ] - [ 0.0036437300000000, 0.0014511000000000, 0.0001538500000000 ] - [ 0.0007292100000000, 0.0001077100000000, 0.0000304100000000 ] - [ -0.0008781300000000, -0.0010737400000000, 0.0000660900000000 ] - [ -0.0005100400000000, -0.0001283800000000, 0.0000334900000000 ] - [ 0.0003251900000000, 0.0003092200000000, 0.0001890700000000 ] - [ 0.0002144900000000, 0.0001738900000000, -0.0001987100000000 ] - [ -0.0021971700000000, -0.0006999700000000, 0.0011911600000000 ] - [ -0.0019984600000000, -0.0005455300000000, -0.0011824700000000 ] - [ -0.3394461300000000, 0.0715160300000000, 0.0131983100000000 ] - [ -0.0030718200000000, -0.0003389000000000, 0.0004507200000000 ] - [ 0.0111877600000000, -0.0052990300000000, 0.0023950300000000 ] - [ 0.0020029700000000, 0.0001871800000000, 0.0008719600000000 ] - [ -0.0021003000000000, 0.0007004900000000, -0.0012076800000000 ] - [ -0.0001365400000000, -0.0001358200000000, -0.0010112000000000 ] - [ -0.0001418800000000, 0.0001864400000000, -0.0010450200000000 ] - [ -0.0003905200000000, -0.0000553800000000, -0.0009114600000000 ] - [ -0.0067598000000000, 0.0033937600000000, 0.0015202800000000 ] - [ -0.0069648700000000, 0.0016341100000000, -0.0049403900000000 ] - [ 0.0081480200000000, -0.0016978900000000, 0.0050363600000000 ] - [ 0.0091293900000000, 0.0007122300000000, -0.0097626800000000 ] - [ -0.0010784900000000, -0.0000537200000000, 0.0007794400000000 ] - [ -0.0010327000000000, -0.0001606700000000, 0.0008917300000000 ] - [ 0.0016901700000000, -0.0002028300000000, 0.0009606000000000 ] - [ 0.0016136100000000, -0.0002520500000000, 0.0006689500000000 ] - [ -0.0112211500000000, 0.0163570600000000, 0.0074634300000000 ] - [ 0.0011367600000000, 0.0002934800000000, -0.0005443700000000 ] - [ -0.0043256800000000, 0.0026582900000000, -0.0010259300000000 ] - [ -0.0011152800000000, -0.0000570900000000, -0.0009292700000000 ] - [ 0.0003944400000000, -0.0002407000000000, 0.0003153900000000 ] - [ 0.0000676200000000, -0.0000106900000000, 0.0002879400000000 ] - [ -0.0000421500000000, -0.0001211100000000, 0.0002553000000000 ] - [ 0.0000301500000000, 0.0000845300000000, 0.0002527500000000 ] - [ 0.0041513500000000, -0.0035326800000000, -0.0037232600000000 ] - [ 0.0020195600000000, -0.0010352200000000, 0.0022064200000000 ] - [ -0.0038754900000000, 0.0014914000000000, -0.0042796800000000 ] - [ -0.0013822800000000, -0.0007939500000000, 0.0018560400000000 ] - [ 0.0002021400000000, 0.0001887400000000, -0.0001778500000000 ] - [ 0.0002096800000000, 0.0002246400000000, -0.0002076600000000 ] - [ -0.0002835000000000, -0.0000177200000000, -0.0002369100000000 ] - [ -0.0002844400000000, 0.0000967000000000, -0.0001641700000000 ] - [ 0.4351589500000000, -0.0870674100000000, -0.0114072500000000 ] - [ 0.0014889300000000, 0.0000963100000000, 0.0000556300000000 ] - [ -0.0106566600000000, -0.0024026900000000, 0.0015186800000000 ] - [ -0.0010573600000000, -0.0003007100000000, 0.0000203900000000 ] - [ 0.0006786400000000, 0.0004332800000000, 0.0000267900000000 ] - [ -0.0002901600000000, 0.0000593600000000, 0.0001336400000000 ] - [ 0.0003460200000000, 0.0001372000000000, 0.0000380900000000 ] - [ 0.0004955600000000, 0.0002373900000000, 0.0000087700000000 ] - [ 0.0052292600000000, -0.0003667900000000, 0.0005428000000000 ] - [ 0.0045771400000000, 0.0002325000000000, -0.0000766000000000 ] - [ -0.0071280800000000, 0.0003979900000000, -0.0003603900000000 ] - [ -0.0072227600000000, 0.0004146500000000, 0.0010988100000000 ] - [ 0.0009278900000000, 0.0002956900000000, 0.0000664300000000 ] - [ 0.0009272000000000, 0.0003105600000000, -0.0000520900000000 ] - [ -0.0012196200000000, -0.0004264200000000, 0.0001114900000000 ] - [ -0.0012196100000000, -0.0003626000000000, -0.0000617300000000 ] - [ -0.0343289100000000, 0.0069674900000000, 0.0197306800000000 ] - [ 0.0011389700000000, 0.0000644500000000, -0.0010118200000000 ] - [ -0.0035086200000000, 0.0011196200000000, -0.0013578700000000 ] - [ -0.0012283200000000, 0.0004982600000000, -0.0008361900000000 ] - [ 0.0008665200000000, -0.0011866900000000, 0.0000802900000000 ] - [ 0.0004528300000000, -0.0003406200000000, 0.0000518600000000 ] - [ -0.0003061100000000, 0.0003227700000000, -0.0000200200000000 ] - [ -0.0002418800000000, 0.0003436800000000, -0.0000121300000000 ] - [ 0.0026128500000000, -0.0020782500000000, -0.0027285300000000 ] - [ 0.0003361600000000, -0.0007752000000000, 0.0007779100000000 ] - [ -0.0045671900000000, 0.0008637000000000, -0.0050667900000000 ] - [ -0.0010175700000000, 0.0002695200000000, 0.0014914700000000 ] - [ -0.0000743400000000, 0.0002529400000000, 0.0000589500000000 ] - [ -0.0000452500000000, 0.0003187200000000, 0.0000215900000000 ] - [ -0.0000808100000000, -0.0000823200000000, 0.0000693600000000 ] - [ -0.0003521900000000, -0.0000008500000000, 0.0001833400000000 ] - [ 0.0010878800000000, -0.0004305400000000, 0.0014229200000000 ] - [ -0.0378053000000000, 0.0129048800000000, -0.0232537700000000 ] - [ -0.0010309700000000, 0.0008990900000000, 0.0013361600000000 ] - [ -0.0029610200000000, 0.0017510400000000, 0.0010515400000000 ] - [ 0.0002923900000000, -0.0003801800000000, 0.0001755700000000 ] - [ -0.0000128200000000, 0.0002178500000000, 0.0001571200000000 ] - [ 0.0001732300000000, -0.0001643800000000, 0.0002697700000000 ] - [ 0.0002028900000000, -0.0001591200000000, 0.0001617200000000 ] - [ 0.0031611900000000, -0.0025253600000000, 0.0045999500000000 ] - [ 0.0007088800000000, -0.0007463300000000, -0.0011168300000000 ] - [ -0.0085017100000000, 0.0002610100000000, 0.0084815500000000 ] - [ -0.0009367800000000, 0.0000797600000000, -0.0016518200000000 ] - [ 0.0004163000000000, -0.0001527100000000, -0.0001995100000000 ] - [ 0.0003698000000000, -0.0001429500000000, -0.0002535500000000 ] - [ -0.0007081000000000, 0.0003396200000000, -0.0003360500000000 ] - [ -0.0005061600000000, 0.0002851600000000, -0.0002264900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027589000000000, 0.0052966600000000, -0.0052285800000000 ] - [ 0.0001349600000000, 0.0018510400000000, 0.0011316400000000 ] - [ -0.0003967800000000, -0.0011444100000000, 0.0003326200000000 ] - [ -0.0005538700000000, -0.0013080400000000, -0.0002714400000000 ] - [ 0.0140073200000000, 0.0188609200000000, 0.0048986900000000 ] - [ -0.0002791100000000, 0.0013469700000000, -0.0002535800000000 ] - [ 0.0007661200000000, -0.0018108400000000, -0.0001234000000000 ] - [ 0.0002813800000000, -0.0010145500000000, -0.0001658200000000 ] - [ -0.0002131700000000, 0.0003831700000000, -0.0001224400000000 ] - [ 0.0001146800000000, 0.0004011000000000, -0.0000496200000000 ] - [ -0.0002685100000000, -0.0019193600000000, 0.0001448800000000 ] - [ -0.0000924100000000, -0.0005482800000000, -0.0000790300000000 ] - [ -0.0002195600000000, -0.0007018000000000, -0.0002425900000000 ] - [ -0.0002334500000000, -0.0006213800000000, 0.0002441700000000 ] - [ 0.0006891000000000, -0.0001451100000000, 0.0019323900000000 ] - [ 0.0005044800000000, 0.0004641400000000, -0.0006941200000000 ] - [ -0.0844346000000000, 0.1050770100000000, 0.0062615800000000 ] - [ 0.0003771600000000, 0.0015127100000000, 0.0004070000000000 ] - [ -0.0005344000000000, 0.0009889900000000, 0.0020882600000000 ] - [ -0.0006159500000000, 0.0003177700000000, -0.0000755500000000 ] - [ -0.0015003100000000, -0.0028563900000000, -0.0006633000000000 ] - [ -0.0000438200000000, -0.0009544400000000, -0.0012381700000000 ] - [ -0.0006074800000000, -0.0011809800000000, -0.0009009800000000 ] - [ -0.0007151500000000, -0.0006947000000000, -0.0010295500000000 ] - [ -0.0013857500000000, -0.0013608600000000, -0.0035038200000000 ] - [ 0.0000299600000000, 0.0006589800000000, 0.0037874600000000 ] - [ 0.0009123700000000, 0.0036696600000000, -0.0012912000000000 ] - [ 0.0008929600000000, 0.0013769500000000, -0.0006797100000000 ] - [ -0.0007363600000000, -0.0013846600000000, 0.0008654100000000 ] - [ -0.0006459900000000, -0.0015441400000000, 0.0009108600000000 ] - [ 0.0010698000000000, -0.0006218900000000, 0.0013507900000000 ] - [ 0.0012035900000000, -0.0007906100000000, 0.0005050200000000 ] - [ -0.0410310400000000, 0.0143795600000000, 0.0121131200000000 ] - [ -0.0001398000000000, -0.0007605200000000, -0.0003695000000000 ] - [ -0.0006325900000000, -0.0011162800000000, -0.0001907700000000 ] - [ 0.0002048200000000, -0.0003848000000000, 0.0000299800000000 ] - [ 0.0003899300000000, 0.0013364600000000, 0.0005903300000000 ] - [ 0.0000507800000000, 0.0005365000000000, 0.0004175900000000 ] - [ 0.0002334000000000, 0.0007369500000000, 0.0000662600000000 ] - [ 0.0001729000000000, 0.0004639200000000, 0.0001301600000000 ] - [ 0.0002515300000000, 0.0008573500000000, 0.0031068000000000 ] - [ 0.0001999900000000, -0.0010030300000000, -0.0013510200000000 ] - [ 0.0008906500000000, -0.0019539800000000, 0.0024278400000000 ] - [ -0.0000003500000000, -0.0008093600000000, 0.0003038400000000 ] - [ 0.0001004000000000, 0.0009071000000000, -0.0001375800000000 ] - [ 0.0000866300000000, 0.0010530200000000, -0.0000029500000000 ] - [ -0.0001306200000000, 0.0004025900000000, -0.0003604000000000 ] - [ -0.0001927700000000, 0.0004522600000000, -0.0001861300000000 ] - [ 0.0825610100000000, -0.1130022400000000, -0.0158494700000000 ] - [ -0.0005447100000000, -0.0006240300000000, 0.0000286800000000 ] - [ 0.0028704300000000, 0.0010769800000000, -0.0009206000000000 ] - [ 0.0007442400000000, -0.0002671000000000, 0.0001743700000000 ] - [ -0.0000198500000000, 0.0017887600000000, -0.0000273800000000 ] - [ -0.0003856800000000, 0.0004509800000000, 0.0002707000000000 ] - [ 0.0005758100000000, 0.0007465100000000, -0.0000570200000000 ] - [ 0.0006760300000000, 0.0005742400000000, -0.0000007400000000 ] - [ 0.0007999400000000, 0.0000984500000000, 0.0009979300000000 ] - [ 0.0001978100000000, -0.0003395600000000, -0.0010792800000000 ] - [ -0.0008298900000000, -0.0009864000000000, -0.0000566100000000 ] - [ -0.0008393600000000, -0.0001386700000000, 0.0000026300000000 ] - [ 0.0007492700000000, 0.0007839800000000, 0.0000763600000000 ] - [ 0.0007335400000000, 0.0007834500000000, 0.0000097900000000 ] - [ -0.0008000300000000, -0.0001453600000000, -0.0001109700000000 ] - [ -0.0008635700000000, -0.0001454300000000, 0.0000880400000000 ] - [ 0.0204885400000000, -0.0145587800000000, -0.0108890800000000 ] - [ 0.0002917000000000, -0.0004425900000000, 0.0003760300000000 ] - [ -0.0013303800000000, -0.0000056300000000, 0.0001905600000000 ] - [ -0.0000176600000000, -0.0004351500000000, 0.0002743900000000 ] - [ 0.0008441100000000, 0.0008001900000000, 0.0000726600000000 ] - [ 0.0004657200000000, -0.0000161700000000, -0.0000899600000000 ] - [ -0.0002391800000000, 0.0009519200000000, -0.0000186700000000 ] - [ -0.0001582100000000, 0.0007146700000000, 0.0000420600000000 ] - [ -0.0001829500000000, 0.0002144300000000, 0.0010906500000000 ] - [ 0.0000852600000000, -0.0003140400000000, -0.0011135500000000 ] - [ -0.0003487000000000, -0.0017260800000000, -0.0001466300000000 ] - [ -0.0002171300000000, -0.0005316200000000, -0.0001856600000000 ] - [ -0.0002443200000000, 0.0009058100000000, -0.0000354900000000 ] - [ -0.0002186400000000, 0.0010675600000000, -0.0001448400000000 ] - [ -0.0001185700000000, -0.0000305300000000, -0.0000459100000000 ] - [ -0.0003141800000000, 0.0002228900000000, 0.0003183200000000 ] - [ 0.0001226800000000, -0.0010591200000000, 0.0002221200000000 ] - [ 0.0036947200000000, -0.0158438200000000, 0.0042585800000000 ] - [ 0.0001322600000000, 0.0004185800000000, 0.0003393500000000 ] - [ 0.0003714100000000, -0.0001342100000000, -0.0014962600000000 ] - [ 0.0003107800000000, 0.0008515200000000, -0.0002875600000000 ] - [ -0.0000404800000000, 0.0005114800000000, 0.0003503200000000 ] - [ 0.0003099100000000, 0.0002888700000000, 0.0002461300000000 ] - [ 0.0003789700000000, 0.0001553100000000, 0.0003651500000000 ] - [ 0.0001595600000000, 0.0014694700000000, -0.0028069900000000 ] - [ 0.0008454600000000, 0.0004041500000000, 0.0016499700000000 ] - [ -0.0004351400000000, -0.0017657800000000, -0.0004994200000000 ] - [ -0.0005219800000000, -0.0010298800000000, 0.0005926600000000 ] - [ 0.0003270200000000, 0.0004014900000000, -0.0002570000000000 ] - [ 0.0002695700000000, 0.0002718900000000, -0.0001928500000000 ] - [ -0.0005977800000000, 0.0004678600000000, -0.0005155400000000 ] - [ -0.0004573000000000, 0.0004193800000000, -0.0000453900000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027762400000000, -0.0052275000000000, 0.0051095500000000 ] - [ -0.0001628200000000, -0.0017984600000000, -0.0013424500000000 ] - [ 0.0003995400000000, 0.0011448200000000, -0.0001856600000000 ] - [ 0.0005570000000000, 0.0013096500000000, 0.0004188300000000 ] - [ -0.0133780600000000, -0.0186102600000000, -0.0045961500000000 ] - [ 0.0002827100000000, -0.0013493900000000, 0.0003968900000000 ] - [ -0.0007721400000000, 0.0018158100000000, -0.0000228400000000 ] - [ -0.0002840400000000, 0.0010171500000000, 0.0000194900000000 ] - [ 0.0005592300000000, -0.0003955700000000, 0.0001212300000000 ] - [ 0.0002475700000000, -0.0004029100000000, 0.0000492500000000 ] - [ -0.0000941800000000, 0.0019197700000000, -0.0001440000000000 ] - [ -0.0002701700000000, 0.0005512100000000, 0.0000783800000000 ] - [ -0.0001459300000000, 0.0007020800000000, 0.0002413300000000 ] - [ -0.0001323400000000, 0.0006229500000000, -0.0002427600000000 ] - [ -0.0003151400000000, 0.0001318000000000, -0.0019233400000000 ] - [ -0.0001306200000000, -0.0004911600000000, 0.0006555000000000 ] - [ 0.0851598600000000, -0.1058155100000000, -0.0044460800000000 ] - [ 0.0009520900000000, -0.0014639700000000, 0.0014267500000000 ] - [ -0.0008023800000000, -0.0010155000000000, -0.0002402600000000 ] - [ -0.0007034400000000, -0.0003656600000000, 0.0019039300000000 ] - [ 0.0028368800000000, 0.0028161800000000, -0.0011783400000000 ] - [ 0.0013631900000000, 0.0009064400000000, -0.0005976700000000 ] - [ -0.0007046400000000, 0.0012312300000000, -0.0009365800000000 ] - [ -0.0005963500000000, 0.0007471100000000, -0.0008085800000000 ] - [ 0.0000833200000000, 0.0013220600000000, 0.0016543300000000 ] - [ -0.0013119200000000, -0.0006876000000000, -0.0055961600000000 ] - [ 0.0003745400000000, -0.0036036100000000, -0.0005667500000000 ] - [ 0.0003799900000000, -0.0013262400000000, -0.0011307800000000 ] - [ -0.0005741600000000, 0.0014380100000000, 0.0009715500000000 ] - [ -0.0006643300000000, 0.0015994000000000, 0.0009287900000000 ] - [ 0.0002350400000000, 0.0005714300000000, 0.0004883300000000 ] - [ 0.0001017500000000, 0.0007403800000000, 0.0013328300000000 ] - [ 0.0400262500000000, -0.0137517800000000, -0.0123041000000000 ] - [ -0.0000619800000000, 0.0008835500000000, -0.0000787700000000 ] - [ 0.0008409900000000, 0.0009737600000000, -0.0002642600000000 ] - [ -0.0000027600000000, 0.0002604900000000, -0.0004759700000000 ] - [ -0.0005903900000000, -0.0014595500000000, -0.0001384500000000 ] - [ -0.0002481600000000, -0.0006593100000000, 0.0000343900000000 ] - [ -0.0000375400000000, -0.0006133200000000, 0.0003870400000000 ] - [ 0.0000229600000000, -0.0003423900000000, 0.0003234100000000 ] - [ -0.0000644100000000, -0.0009904000000000, -0.0026376800000000 ] - [ -0.0000134000000000, 0.0008706800000000, 0.0018022100000000 ] - [ -0.0010722700000000, 0.0020718300000000, -0.0019498100000000 ] - [ -0.0001898700000000, 0.0009356700000000, 0.0001436600000000 ] - [ 0.0000956900000000, -0.0007848400000000, -0.0003148100000000 ] - [ 0.0001093700000000, -0.0009326700000000, -0.0004507300000000 ] - [ -0.0000638200000000, -0.0005247600000000, -0.0000928900000000 ] - [ -0.0000017200000000, -0.0005757800000000, -0.0002672700000000 ] - [ -0.0835560000000000, 0.1134704600000000, 0.0154165600000000 ] - [ -0.0008060200000000, 0.0010878600000000, -0.0000524900000000 ] - [ -0.0014978900000000, -0.0015237000000000, 0.0008873800000000 ] - [ 0.0006023300000000, -0.0001921200000000, -0.0001975200000000 ] - [ -0.0013277900000000, -0.0022633900000000, 0.0000531800000000 ] - [ -0.0009595600000000, -0.0009140600000000, -0.0002478300000000 ] - [ 0.0007668300000000, -0.0002865300000000, 0.0000814000000000 ] - [ 0.0006657000000000, -0.0001145600000000, 0.0000252500000000 ] - [ 0.0005334000000000, -0.0005592400000000, -0.0009719400000000 ] - [ 0.0011272600000000, -0.0001266300000000, 0.0011012300000000 ] - [ -0.0004915700000000, 0.0014409500000000, 0.0000807200000000 ] - [ -0.0004681000000000, 0.0005974400000000, 0.0000199100000000 ] - [ 0.0005925200000000, -0.0003244100000000, -0.0001008600000000 ] - [ 0.0006067400000000, -0.0003249100000000, -0.0000351700000000 ] - [ -0.0005389700000000, -0.0003117100000000, 0.0000856100000000 ] - [ -0.0004756200000000, -0.0003117500000000, -0.0001118300000000 ] - [ -0.0199911900000000, 0.0151405100000000, 0.0109677000000000 ] - [ 0.0000270200000000, 0.0010297700000000, -0.0002959500000000 ] - [ 0.0010050200000000, -0.0005800300000000, -0.0001176000000000 ] - [ -0.0003007700000000, -0.0001546600000000, -0.0001948300000000 ] - [ -0.0005272800000000, -0.0013846100000000, -0.0001448800000000 ] - [ -0.0001433000000000, -0.0005673900000000, 0.0000177200000000 ] - [ -0.0000855300000000, -0.0003677300000000, -0.0000527700000000 ] - [ -0.0001661300000000, -0.0001310200000000, -0.0001133500000000 ] - [ -0.0001529500000000, -0.0007973200000000, -0.0011481200000000 ] - [ -0.0004142600000000, -0.0002741100000000, 0.0010386800000000 ] - [ 0.0006862700000000, 0.0023080100000000, 0.0000890900000000 ] - [ 0.0005495600000000, 0.0011178900000000, 0.0001106700000000 ] - [ -0.0000804800000000, -0.0003219300000000, 0.0001070800000000 ] - [ -0.0001055700000000, -0.0004847800000000, 0.0002162900000000 ] - [ 0.0004459900000000, -0.0005540200000000, 0.0001157300000000 ] - [ 0.0006434500000000, -0.0008069900000000, -0.0002478700000000 ] - [ -0.0007054600000000, 0.0007107300000000, -0.0006803500000000 ] - [ -0.0040600900000000, 0.0153987100000000, -0.0046616000000000 ] - [ 0.0004508800000000, -0.0000701200000000, -0.0007939900000000 ] - [ 0.0002187300000000, 0.0004740400000000, 0.0010303700000000 ] - [ -0.0008973100000000, -0.0005014400000000, 0.0007457000000000 ] - [ -0.0005424400000000, -0.0001635500000000, 0.0001039900000000 ] - [ 0.0002704000000000, -0.0006361800000000, 0.0002087700000000 ] - [ 0.0002011300000000, -0.0005031700000000, 0.0000894300000000 ] - [ 0.0004137700000000, -0.0010999900000000, 0.0032302000000000 ] - [ -0.0002662000000000, -0.0000589500000000, -0.0011937900000000 ] - [ -0.0001186800000000, 0.0014186300000000, 0.0009217800000000 ] - [ -0.0000560800000000, 0.0006812600000000, -0.0001311000000000 ] - [ 0.0002535500000000, -0.0007498500000000, -0.0001966000000000 ] - [ 0.0003110800000000, -0.0006202800000000, -0.0002618200000000 ] - [ 0.0000209600000000, -0.0001188400000000, 0.0000612100000000 ] - [ -0.0001201400000000, -0.0000715400000000, -0.0004079300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0023796700000000, -0.0032623300000000, -0.0037910200000000 ] - [ -0.0026766300000000, 0.0046642000000000, -0.0050074400000000 ] - [ 0.0000308200000000, 0.0001688100000000, -0.0002171000000000 ] - [ -0.0001515600000000, -0.0003999600000000, 0.0003059100000000 ] - [ 0.0038485500000000, 0.0039135900000000, 0.0079188600000000 ] - [ 0.0004246300000000, 0.0004015900000000, -0.0031432900000000 ] - [ 0.0000516600000000, -0.0001721100000000, 0.0006723300000000 ] - [ 0.0000681400000000, -0.0000877200000000, -0.0008178100000000 ] - [ 0.0003628400000000, 0.0000686000000000, 0.0011098700000000 ] - [ 0.0001361100000000, -0.0000588900000000, -0.0005132200000000 ] - [ -0.0002752800000000, -0.0003095000000000, 0.0003966100000000 ] - [ -0.0001335500000000, 0.0000004100000000, -0.0003740200000000 ] - [ -0.0003048900000000, -0.0002202500000000, -0.0001251600000000 ] - [ -0.0000538000000000, 0.0001124900000000, 0.0001216200000000 ] - [ -0.0003318400000000, 0.0011594100000000, -0.0007082200000000 ] - [ 0.0008175200000000, -0.0004806700000000, 0.0009482700000000 ] - [ -0.0143566200000000, 0.0056690200000000, 0.0775867800000000 ] - [ 0.0007517200000000, 0.0000118100000000, -0.0030473600000000 ] - [ -0.0017175200000000, 0.0002850300000000, 0.0030245600000000 ] - [ -0.0007144200000000, 0.0004932400000000, -0.0010653300000000 ] - [ 0.0007631200000000, -0.0001170100000000, 0.0007216800000000 ] - [ 0.0002870300000000, -0.0001589300000000, -0.0022017300000000 ] - [ -0.0006339700000000, -0.0001066500000000, -0.0006339500000000 ] - [ -0.0006692100000000, 0.0000001500000000, -0.0012245700000000 ] - [ -0.0004252200000000, -0.0054515000000000, -0.0023858100000000 ] - [ -0.0003658200000000, 0.0050842400000000, -0.0004298700000000 ] - [ 0.0006878700000000, -0.0005614800000000, -0.0025714500000000 ] - [ 0.0001601300000000, 0.0007366900000000, -0.0012393900000000 ] - [ -0.0006434500000000, 0.0000852800000000, 0.0010001700000000 ] - [ -0.0007039700000000, -0.0003709200000000, 0.0007880500000000 ] - [ 0.0005113100000000, 0.0003071000000000, 0.0010146100000000 ] - [ 0.0009934000000000, -0.0004913600000000, 0.0008324200000000 ] - [ -0.0089803700000000, 0.0074489400000000, -0.0120518200000000 ] - [ -0.0003660700000000, 0.0003027600000000, 0.0010237000000000 ] - [ -0.0002456200000000, 0.0001990800000000, -0.0014177700000000 ] - [ 0.0004749700000000, -0.0004377200000000, 0.0007396500000000 ] - [ -0.0001777200000000, 0.0000266200000000, -0.0000764700000000 ] - [ 0.0000168900000000, 0.0000899300000000, 0.0005170600000000 ] - [ 0.0001277900000000, 0.0001335600000000, 0.0000767900000000 ] - [ 0.0000851500000000, 0.0000616100000000, 0.0003597600000000 ] - [ 0.0004201500000000, 0.0060587800000000, 0.0046407300000000 ] - [ -0.0006013400000000, -0.0033226300000000, 0.0029335200000000 ] - [ -0.0000419700000000, 0.0003059300000000, 0.0002977200000000 ] - [ 0.0000016400000000, -0.0004845600000000, 0.0004627800000000 ] - [ 0.0001092800000000, -0.0000838500000000, -0.0001651200000000 ] - [ 0.0000886200000000, 0.0004316300000000, -0.0002675500000000 ] - [ -0.0001170500000000, -0.0002189100000000, -0.0001576700000000 ] - [ -0.0001047200000000, 0.0001923900000000, -0.0003039800000000 ] - [ 0.0093990500000000, -0.0150495100000000, -0.0782967100000000 ] - [ -0.0007468700000000, 0.0002729700000000, 0.0010800800000000 ] - [ 0.0022318100000000, 0.0006743900000000, -0.0007593100000000 ] - [ 0.0007109800000000, -0.0004166100000000, 0.0004247700000000 ] - [ -0.0006623000000000, -0.0002734100000000, -0.0005421600000000 ] - [ -0.0005585000000000, 0.0000247200000000, 0.0007084700000000 ] - [ 0.0006495700000000, 0.0003001700000000, -0.0000857800000000 ] - [ 0.0006790000000000, 0.0002438300000000, 0.0001099600000000 ] - [ 0.0001302200000000, 0.0007558700000000, 0.0003738200000000 ] - [ 0.0007581300000000, -0.0013210900000000, -0.0002162700000000 ] - [ -0.0010419300000000, 0.0003022900000000, 0.0005750100000000 ] - [ 0.0004245700000000, 0.0002396300000000, 0.0002582700000000 ] - [ 0.0006355100000000, 0.0002529900000000, -0.0000062900000000 ] - [ 0.0007530800000000, 0.0003186700000000, -0.0000055900000000 ] - [ -0.0006254900000000, -0.0003318900000000, -0.0000137100000000 ] - [ -0.0007973700000000, -0.0001331700000000, -0.0000131900000000 ] - [ -0.0297614000000000, 0.0006992400000000, -0.0006270300000000 ] - [ -0.0001600400000000, -0.0000217300000000, 0.0019633700000000 ] - [ -0.0005682600000000, -0.0001307300000000, -0.0005139900000000 ] - [ 0.0003586300000000, -0.0007308400000000, 0.0010435300000000 ] - [ 0.0001840400000000, 0.0001705300000000, -0.0007834800000000 ] - [ 0.0002251500000000, -0.0005288400000000, 0.0005396200000000 ] - [ -0.0001510700000000, 0.0003440400000000, -0.0001791200000000 ] - [ -0.0001851000000000, 0.0003286700000000, 0.0001197600000000 ] - [ 0.0002172200000000, 0.0009871700000000, -0.0002847200000000 ] - [ -0.0007274900000000, -0.0015624500000000, 0.0005690400000000 ] - [ 0.0011370500000000, 0.0005194000000000, 0.0006462300000000 ] - [ 0.0001917300000000, 0.0000541600000000, 0.0004126400000000 ] - [ -0.0001448300000000, 0.0003233500000000, 0.0001279000000000 ] - [ -0.0001967900000000, 0.0003994500000000, -0.0000940300000000 ] - [ 0.0003785500000000, -0.0005539100000000, 0.0001376600000000 ] - [ -0.0001879100000000, 0.0000518900000000, -0.0000979200000000 ] - [ 0.0001878000000000, -0.0001933500000000, 0.0021620000000000 ] - [ 0.0389844600000000, -0.0075016300000000, 0.0057301200000000 ] - [ -0.0002559000000000, 0.0003116800000000, 0.0012115200000000 ] - [ 0.0010254500000000, -0.0002864900000000, -0.0019702300000000 ] - [ -0.0002024700000000, -0.0001722500000000, -0.0004015800000000 ] - [ -0.0002138500000000, 0.0004881100000000, 0.0007819700000000 ] - [ 0.0002501000000000, -0.0001094900000000, 0.0000906500000000 ] - [ 0.0003348600000000, -0.0001700700000000, 0.0003867400000000 ] - [ -0.0004633600000000, -0.0009761800000000, -0.0008640700000000 ] - [ 0.0011284800000000, 0.0014186300000000, 0.0026178100000000 ] - [ -0.0014453700000000, -0.0008530100000000, -0.0004000100000000 ] - [ -0.0005923500000000, 0.0000535500000000, 0.0014205000000000 ] - [ 0.0003314300000000, -0.0000990800000000, -0.0003635900000000 ] - [ 0.0002488200000000, -0.0001419900000000, -0.0000743800000000 ] - [ -0.0002549400000000, -0.0000186100000000, -0.0003654300000000 ] - [ -0.0004185200000000, 0.0004249500000000, -0.0000892300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0024198700000000, 0.0032746100000000, 0.0037267500000000 ] - [ 0.0026680800000000, -0.0046524600000000, 0.0048291000000000 ] - [ -0.0000288000000000, -0.0001662700000000, 0.0003654600000000 ] - [ 0.0001528100000000, 0.0004029200000000, -0.0001638500000000 ] - [ -0.0038740400000000, -0.0039785800000000, -0.0078530500000000 ] - [ -0.0004310400000000, -0.0004041900000000, 0.0032898700000000 ] - [ -0.0000532500000000, 0.0001767500000000, -0.0008187200000000 ] - [ -0.0000711000000000, 0.0000918700000000, 0.0006732700000000 ] - [ -0.0000085600000000, -0.0000747500000000, -0.0011109400000000 ] - [ 0.0002273300000000, 0.0000567500000000, 0.0005137700000000 ] - [ -0.0000846900000000, 0.0003203600000000, -0.0003975900000000 ] - [ -0.0002284800000000, 0.0000005800000000, 0.0003741700000000 ] - [ -0.0000625800000000, 0.0002211000000000, 0.0001259100000000 ] - [ -0.0003124600000000, -0.0001113300000000, -0.0001221400000000 ] - [ 0.0007013300000000, -0.0011784600000000, 0.0007351000000000 ] - [ -0.0004457300000000, 0.0004131200000000, -0.0010252000000000 ] - [ 0.0173975100000000, -0.0061691200000000, -0.0760041700000000 ] - [ 0.0005784800000000, 0.0000362800000000, 0.0048962900000000 ] - [ 0.0003625100000000, -0.0003162700000000, -0.0012013600000000 ] - [ -0.0006078300000000, -0.0005457300000000, 0.0029138900000000 ] - [ 0.0005585600000000, 0.0000678200000000, -0.0025603600000000 ] - [ 0.0010342700000000, 0.0001148200000000, 0.0003638600000000 ] - [ -0.0006797700000000, 0.0001591100000000, -0.0012055900000000 ] - [ -0.0006430200000000, 0.0000519600000000, -0.0006156400000000 ] - [ -0.0008507200000000, 0.0053680100000000, 0.0005575000000000 ] - [ -0.0009272200000000, -0.0051588900000000, -0.0014230600000000 ] - [ 0.0005934500000000, 0.0006051100000000, 0.0007220500000000 ] - [ 0.0011304300000000, -0.0006899300000000, -0.0005935500000000 ] - [ -0.0006661000000000, -0.0000327600000000, 0.0008423500000000 ] - [ -0.0006066000000000, 0.0004258400000000, 0.0010512200000000 ] - [ 0.0007949800000000, -0.0003540600000000, 0.0008268600000000 ] - [ 0.0003123000000000, 0.0004454700000000, 0.0010068000000000 ] - [ 0.0089143800000000, -0.0073016900000000, 0.0114613500000000 ] - [ 0.0001674600000000, -0.0001847500000000, -0.0014827200000000 ] - [ 0.0004615200000000, -0.0003259700000000, 0.0009636600000000 ] - [ -0.0002778600000000, 0.0003205100000000, -0.0011988600000000 ] - [ -0.0000176500000000, -0.0001453900000000, 0.0005352300000000 ] - [ -0.0002126300000000, -0.0002109500000000, -0.0000593700000000 ] - [ 0.0000663100000000, -0.0000174400000000, 0.0003834600000000 ] - [ 0.0001084300000000, 0.0000541100000000, 0.0000999800000000 ] - [ -0.0002285900000000, -0.0060874000000000, -0.0040870000000000 ] - [ 0.0007950000000000, 0.0032386600000000, -0.0025152600000000 ] - [ -0.0001450400000000, -0.0001854200000000, 0.0001623600000000 ] - [ -0.0001908400000000, 0.0006061800000000, -0.0000053800000000 ] - [ 0.0000843500000000, 0.0001996200000000, -0.0002944400000000 ] - [ 0.0001048200000000, -0.0003177700000000, -0.0001909800000000 ] - [ -0.0000753100000000, 0.0000986700000000, -0.0003016900000000 ] - [ -0.0000880100000000, -0.0003144400000000, -0.0001538900000000 ] - [ -0.0118172300000000, 0.0162122800000000, 0.0787857500000000 ] - [ -0.0006101000000000, 0.0001925700000000, -0.0011088500000000 ] - [ -0.0008514300000000, -0.0011339200000000, 0.0007282500000000 ] - [ 0.0006441700000000, -0.0000452900000000, -0.0004551700000000 ] - [ -0.0006904500000000, -0.0001932400000000, 0.0005710100000000 ] - [ -0.0007949600000000, -0.0004941600000000, -0.0006818500000000 ] - [ 0.0007000500000000, 0.0001621300000000, 0.0001141500000000 ] - [ 0.0006698500000000, 0.0002184200000000, -0.0000810400000000 ] - [ 0.0011886100000000, -0.0012141300000000, -0.0003523900000000 ] - [ 0.0005771900000000, 0.0008584900000000, 0.0002515600000000 ] - [ -0.0002841900000000, 0.0001646400000000, -0.0005462300000000 ] - [ -0.0017594600000000, 0.0002236100000000, -0.0002295100000000 ] - [ 0.0007123100000000, 0.0002077800000000, -0.0000236700000000 ] - [ 0.0005936700000000, 0.0001422900000000, -0.0000228200000000 ] - [ -0.0007212000000000, -0.0001315800000000, -0.0000152000000000 ] - [ -0.0005491600000000, -0.0003304200000000, -0.0000145500000000 ] - [ 0.0297588800000000, -0.0002493200000000, 0.0006857600000000 ] - [ 0.0004824300000000, 0.0006065900000000, -0.0018978900000000 ] - [ 0.0002611300000000, -0.0004577800000000, 0.0005867300000000 ] - [ -0.0006838100000000, 0.0001453100000000, -0.0009788300000000 ] - [ 0.0001410800000000, -0.0007519600000000, 0.0007203500000000 ] - [ 0.0000993500000000, -0.0000558300000000, -0.0006037000000000 ] - [ -0.0001752200000000, 0.0002354600000000, 0.0001145400000000 ] - [ -0.0001415400000000, 0.0002518800000000, -0.0001843500000000 ] - [ -0.0005542600000000, -0.0015618200000000, 0.0002253600000000 ] - [ 0.0003995000000000, 0.0009871800000000, -0.0006313100000000 ] - [ -0.0007930500000000, 0.0000657500000000, -0.0006959700000000 ] - [ 0.0001407000000000, 0.0005303700000000, -0.0004778800000000 ] - [ -0.0001832700000000, 0.0002584000000000, -0.0000654100000000 ] - [ -0.0001304700000000, 0.0001802100000000, 0.0001602300000000 ] - [ -0.0000477800000000, -0.0000316500000000, -0.0000758800000000 ] - [ 0.0005197500000000, -0.0006384900000000, 0.0001601600000000 ] - [ -0.0007734700000000, -0.0001476800000000, -0.0026282600000000 ] - [ -0.0400160300000000, 0.0071432100000000, -0.0062888300000000 ] - [ 0.0008394700000000, 0.0000276500000000, -0.0016779500000000 ] - [ -0.0004400500000000, 0.0006264600000000, 0.0015213500000000 ] - [ -0.0003754200000000, 0.0005171100000000, 0.0008541500000000 ] - [ -0.0003647600000000, -0.0001457500000000, -0.0003284600000000 ] - [ 0.0003256000000000, -0.0002371500000000, 0.0003622400000000 ] - [ 0.0002405400000000, -0.0001754400000000, 0.0000667000000000 ] - [ 0.0010324600000000, 0.0013291100000000, 0.0013176800000000 ] - [ -0.0005517100000000, -0.0010573500000000, -0.0021513200000000 ] - [ 0.0008839200000000, 0.0005093100000000, 0.0008411300000000 ] - [ 0.0000227500000000, -0.0003975000000000, -0.0009669000000000 ] - [ 0.0002447400000000, -0.0002477000000000, -0.0000906100000000 ] - [ 0.0003267400000000, -0.0002041300000000, -0.0003774500000000 ] - [ -0.0003184000000000, 0.0003622400000000, -0.0000878400000000 ] - [ -0.0001540000000000, -0.0000823700000000, -0.0003624500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0056103900000000, 0.0012931400000000, 0.0010285200000000 ] - [ 0.0014963700000000, -0.0003615800000000, 0.0011225000000000 ] - [ 0.0004325400000000, -0.0003492300000000, 0.0003808000000000 ] - [ 0.0004640400000000, -0.0002451000000000, -0.0002021200000000 ] - [ -0.0102922900000000, -0.0067654200000000, -0.0037358400000000 ] - [ -0.0009440900000000, 0.0001590900000000, 0.0010083400000000 ] - [ -0.0006709500000000, -0.0000787300000000, -0.0001272800000000 ] - [ -0.0003973000000000, 0.0000983100000000, -0.0000326500000000 ] - [ 0.0014394000000000, 0.0004001700000000, 0.0002012400000000 ] - [ 0.0000537600000000, -0.0001210300000000, 0.0003447100000000 ] - [ 0.0001121400000000, -0.0006704200000000, -0.0001330300000000 ] - [ 0.0000431000000000, -0.0000310500000000, 0.0001170900000000 ] - [ -0.0005155800000000, 0.0000798500000000, 0.0000093200000000 ] - [ -0.0004205500000000, -0.0000708600000000, -0.0000258200000000 ] - [ 0.0020543600000000, -0.0000595600000000, -0.0001450900000000 ] - [ 0.0002435300000000, 0.0012614700000000, 0.0013880700000000 ] - [ 0.1350265400000000, 0.0622314400000000, -0.0868573500000000 ] - [ 0.0026094000000000, 0.0002826800000000, 0.0032870600000000 ] - [ -0.0010295900000000, 0.0060041900000000, -0.0025060100000000 ] - [ -0.0019031300000000, -0.0007122400000000, 0.0036046300000000 ] - [ 0.0026700000000000, -0.0000072700000000, -0.0012478900000000 ] - [ 0.0013133400000000, 0.0001484300000000, -0.0006970600000000 ] - [ -0.0006890900000000, -0.0005165900000000, -0.0008836400000000 ] - [ -0.0007080800000000, -0.0000317200000000, -0.0008135900000000 ] - [ 0.0015474200000000, -0.0034003300000000, -0.0029067300000000 ] - [ -0.0003231100000000, -0.0016274400000000, 0.0012115700000000 ] - [ -0.0052955900000000, 0.0011088300000000, -0.0019440300000000 ] - [ -0.0016966600000000, -0.0001510300000000, 0.0009578400000000 ] - [ -0.0006135500000000, 0.0001112100000000, 0.0009102700000000 ] - [ -0.0006198600000000, -0.0000043900000000, 0.0010299400000000 ] - [ -0.0004778200000000, -0.0002405600000000, 0.0016703300000000 ] - [ 0.0001512400000000, -0.0003629200000000, 0.0003974200000000 ] - [ -0.0128065400000000, 0.0110057800000000, -0.0056526500000000 ] - [ -0.0004874000000000, -0.0003239200000000, -0.0009323100000000 ] - [ 0.0034802800000000, -0.0067437400000000, 0.0028134300000000 ] - [ 0.0001368400000000, 0.0002262800000000, -0.0009756400000000 ] - [ -0.0004149600000000, 0.0000501800000000, 0.0002518000000000 ] - [ -0.0002567000000000, -0.0001352300000000, 0.0001085000000000 ] - [ 0.0000598100000000, 0.0005298700000000, 0.0002455100000000 ] - [ 0.0000931300000000, 0.0001128300000000, 0.0001782400000000 ] - [ 0.0001584200000000, 0.0023403600000000, 0.0020260700000000 ] - [ 0.0000694800000000, 0.0006347700000000, -0.0010306600000000 ] - [ 0.0018143500000000, -0.0006904000000000, 0.0014564400000000 ] - [ 0.0003451600000000, 0.0003033000000000, -0.0001383700000000 ] - [ 0.0001121600000000, -0.0000714700000000, -0.0002335500000000 ] - [ 0.0001337700000000, 0.0000100800000000, -0.0002005300000000 ] - [ 0.0001442600000000, 0.0001124400000000, -0.0004445100000000 ] - [ 0.0000124500000000, 0.0000730800000000, -0.0002309800000000 ] - [ 0.0339574400000000, 0.0206393200000000, -0.0301842000000000 ] - [ -0.0016415300000000, 0.0003630900000000, -0.0003324300000000 ] - [ 0.0040218400000000, -0.0013857300000000, 0.0003965100000000 ] - [ 0.0017333900000000, -0.0000889200000000, -0.0005324500000000 ] - [ -0.0013677300000000, -0.0009152100000000, -0.0000082600000000 ] - [ -0.0009562900000000, -0.0005350900000000, -0.0000487600000000 ] - [ 0.0008146500000000, 0.0003066100000000, 0.0000254400000000 ] - [ 0.0007501400000000, 0.0002259800000000, -0.0000080200000000 ] - [ -0.0021157400000000, -0.0002449300000000, 0.0003953300000000 ] - [ 0.0001629700000000, 0.0000172200000000, -0.0005460800000000 ] - [ 0.0040648900000000, -0.0002847900000000, -0.0009448700000000 ] - [ 0.0005142100000000, -0.0001511000000000, -0.0000151500000000 ] - [ 0.0005530000000000, 0.0002860600000000, 0.0000193700000000 ] - [ 0.0005808900000000, 0.0003111700000000, -0.0000327000000000 ] - [ -0.0001568700000000, 0.0002464600000000, -0.0003657400000000 ] - [ -0.0004261900000000, 0.0000506800000000, 0.0001986900000000 ] - [ -0.1538534600000000, -0.0838691500000000, 0.1194308800000000 ] - [ -0.0000142300000000, 0.0003717000000000, -0.0007875700000000 ] - [ -0.0001070500000000, -0.0019596800000000, 0.0011779900000000 ] - [ -0.0003997100000000, -0.0002428000000000, -0.0010128400000000 ] - [ -0.0006478500000000, -0.0000474000000000, 0.0000702500000000 ] - [ -0.0001592300000000, -0.0002784500000000, -0.0001696700000000 ] - [ -0.0003057300000000, 0.0004995100000000, 0.0000771800000000 ] - [ -0.0001740700000000, 0.0002831000000000, -0.0000838300000000 ] - [ -0.0006261500000000, 0.0006508700000000, 0.0007738100000000 ] - [ 0.0002367300000000, 0.0001979500000000, -0.0008070600000000 ] - [ 0.0024674700000000, 0.0000898100000000, 0.0013096600000000 ] - [ 0.0005798900000000, 0.0003164800000000, -0.0004687400000000 ] - [ -0.0001014900000000, 0.0002715900000000, 0.0000610100000000 ] - [ -0.0001014200000000, 0.0003822400000000, 0.0000239700000000 ] - [ 0.0007162200000000, -0.0005083500000000, -0.0002401000000000 ] - [ 0.0007153400000000, -0.0000281700000000, 0.0004420600000000 ] - [ -0.0019718400000000, 0.0002396800000000, -0.0027737600000000 ] - [ -0.0133494500000000, -0.0006279800000000, 0.0055644200000000 ] - [ 0.0022508200000000, -0.0007058300000000, -0.0040073600000000 ] - [ -0.0004706700000000, -0.0005845800000000, 0.0013179600000000 ] - [ -0.0010006900000000, 0.0005553900000000, 0.0005134000000000 ] - [ -0.0005097600000000, 0.0000682600000000, 0.0002186900000000 ] - [ 0.0002376100000000, -0.0000816100000000, 0.0001692000000000 ] - [ 0.0002693500000000, -0.0001408300000000, 0.0001965600000000 ] - [ 0.0002610200000000, 0.0010932700000000, -0.0008816600000000 ] - [ 0.0002308000000000, 0.0008495800000000, 0.0009983600000000 ] - [ 0.0020901200000000, -0.0003505300000000, -0.0014083500000000 ] - [ 0.0011769900000000, -0.0003534700000000, -0.0004215200000000 ] - [ 0.0003503600000000, -0.0001327800000000, -0.0002432200000000 ] - [ 0.0003270400000000, -0.0001487300000000, -0.0002995600000000 ] - [ 0.0001778000000000, 0.0003900400000000, -0.0004557800000000 ] - [ -0.0000486200000000, 0.0001544600000000, 0.0000466400000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0056769600000000, -0.0012243100000000, -0.0010609500000000 ] - [ -0.0015437000000000, 0.0004036000000000, -0.0013306600000000 ] - [ -0.0004354100000000, 0.0003538100000000, -0.0002347400000000 ] - [ -0.0004688900000000, 0.0002467700000000, 0.0003471400000000 ] - [ 0.0102963700000000, 0.0067134500000000, 0.0038603900000000 ] - [ 0.0009539400000000, -0.0001652100000000, -0.0008684300000000 ] - [ 0.0006779800000000, 0.0000843700000000, -0.0000175700000000 ] - [ 0.0004003700000000, -0.0000955200000000, -0.0001145800000000 ] - [ -0.0011897300000000, -0.0004750100000000, -0.0002424500000000 ] - [ 0.0003103400000000, 0.0001205600000000, -0.0003483500000000 ] - [ -0.0004768000000000, 0.0006830200000000, 0.0001342300000000 ] - [ -0.0004065600000000, 0.0000330000000000, -0.0001183100000000 ] - [ 0.0001529500000000, -0.0000807500000000, -0.0000102000000000 ] - [ 0.0000567100000000, 0.0000715000000000, 0.0000272700000000 ] - [ -0.0016431300000000, 0.0000186000000000, 0.0001898300000000 ] - [ 0.0001328300000000, -0.0012640500000000, -0.0013852600000000 ] - [ -0.1327135100000000, -0.0598096900000000, 0.0852344900000000 ] - [ -0.0012911400000000, -0.0002316100000000, -0.0014734700000000 ] - [ -0.0003226600000000, -0.0060929600000000, 0.0043714600000000 ] - [ 0.0005868600000000, 0.0006624800000000, -0.0017867400000000 ] - [ -0.0013553400000000, -0.0000499200000000, -0.0005799100000000 ] - [ -0.0000007800000000, -0.0001978300000000, -0.0011423100000000 ] - [ -0.0006236400000000, 0.0005732100000000, -0.0009517900000000 ] - [ -0.0006034400000000, 0.0000853100000000, -0.0010239500000000 ] - [ -0.0028501400000000, 0.0033615400000000, 0.0010844000000000 ] - [ -0.0009611200000000, 0.0015786700000000, -0.0030550800000000 ] - [ 0.0066253500000000, -0.0010622800000000, 0.0000945000000000 ] - [ 0.0029904700000000, 0.0001970800000000, -0.0027686500000000 ] - [ -0.0006954500000000, -0.0000578600000000, 0.0009275900000000 ] - [ -0.0006891900000000, 0.0000581300000000, 0.0008045800000000 ] - [ 0.0017932200000000, 0.0001950400000000, 0.0001600300000000 ] - [ 0.0011594900000000, 0.0003184100000000, 0.0014461400000000 ] - [ 0.0123805200000000, -0.0109986200000000, 0.0052630200000000 ] - [ 0.0002893600000000, 0.0004500400000000, 0.0004892100000000 ] - [ -0.0033367500000000, 0.0067088100000000, -0.0033045400000000 ] - [ 0.0000659200000000, -0.0003515000000000, 0.0005328700000000 ] - [ 0.0002192100000000, -0.0001713900000000, 0.0002005800000000 ] - [ 0.0000617200000000, 0.0000115600000000, 0.0003458100000000 ] - [ 0.0001383200000000, -0.0004115900000000, 0.0002082100000000 ] - [ 0.0001039400000000, 0.0000074000000000, 0.0002765900000000 ] - [ 0.0000277500000000, -0.0024634300000000, -0.0015744600000000 ] - [ 0.0001137700000000, -0.0007574100000000, 0.0014861500000000 ] - [ -0.0020109600000000, 0.0008173100000000, -0.0009967400000000 ] - [ -0.0005388700000000, -0.0001754000000000, 0.0005871700000000 ] - [ 0.0000837400000000, 0.0001933100000000, -0.0002201800000000 ] - [ 0.0000619500000000, 0.0001114800000000, -0.0002530900000000 ] - [ -0.0003405800000000, -0.0002394100000000, -0.0000067000000000 ] - [ -0.0002075900000000, -0.0002004500000000, -0.0002223900000000 ] - [ -0.0342934900000000, -0.0198444700000000, 0.0293463600000000 ] - [ 0.0002980900000000, 0.0000984100000000, 0.0003111100000000 ] - [ -0.0026853100000000, 0.0009490400000000, -0.0004313200000000 ] - [ -0.0003922900000000, -0.0003726600000000, 0.0005116700000000 ] - [ 0.0000244500000000, 0.0004561300000000, 0.0000330600000000 ] - [ -0.0003859400000000, 0.0000737100000000, 0.0000749800000000 ] - [ 0.0005281500000000, 0.0001532100000000, -0.0000005800000000 ] - [ 0.0005925800000000, 0.0002341200000000, 0.0000336900000000 ] - [ 0.0034639000000000, -0.0002157300000000, -0.0003776600000000 ] - [ 0.0011659800000000, -0.0004827500000000, 0.0005792800000000 ] - [ -0.0054229800000000, 0.0007504300000000, 0.0009833400000000 ] - [ -0.0018368300000000, 0.0006157700000000, 0.0000347000000000 ] - [ 0.0007906000000000, 0.0001731000000000, -0.0000456000000000 ] - [ 0.0007608900000000, 0.0001474300000000, 0.0000077500000000 ] - [ -0.0011863300000000, -0.0007112400000000, 0.0003433000000000 ] - [ -0.0009145100000000, -0.0005139600000000, -0.0002253900000000 ] - [ 0.1526663700000000, 0.0819358800000000, -0.1154655100000000 ] - [ 0.0003354100000000, 0.0002131700000000, 0.0008754600000000 ] - [ -0.0002080100000000, 0.0013871900000000, -0.0011110400000000 ] - [ 0.0000829400000000, -0.0003467300000000, 0.0010964700000000 ] - [ 0.0009759000000000, -0.0005312500000000, -0.0001408700000000 ] - [ 0.0004863600000000, -0.0003078600000000, 0.0001015000000000 ] - [ -0.0000160600000000, 0.0000820300000000, -0.0001490700000000 ] - [ -0.0001495400000000, 0.0003004900000000, 0.0000138600000000 ] - [ 0.0002941100000000, -0.0012363300000000, -0.0008444500000000 ] - [ -0.0005670400000000, -0.0007850700000000, 0.0007427400000000 ] - [ -0.0021440600000000, 0.0004968100000000, -0.0013742100000000 ] - [ -0.0002531000000000, 0.0002686000000000, 0.0003940400000000 ] - [ -0.0002239600000000, 0.0003123700000000, 0.0000090800000000 ] - [ -0.0002238100000000, 0.0002003300000000, 0.0000473300000000 ] - [ -0.0003911300000000, -0.0000777700000000, 0.0003120300000000 ] - [ -0.0003921200000000, -0.0005621900000000, -0.0003782000000000 ] - [ 0.0014028100000000, -0.0005875800000000, 0.0023324200000000 ] - [ 0.0126891500000000, 0.0001622200000000, -0.0057685500000000 ] - [ -0.0016782700000000, 0.0010561800000000, 0.0035673100000000 ] - [ 0.0010720300000000, 0.0009317800000000, -0.0017941600000000 ] - [ 0.0004243100000000, -0.0002080800000000, -0.0000641800000000 ] - [ -0.0000700500000000, 0.0002785200000000, 0.0002376400000000 ] - [ 0.0003440800000000, -0.0002663300000000, 0.0002858200000000 ] - [ 0.0003119300000000, -0.0002063700000000, 0.0002591800000000 ] - [ 0.0003046000000000, -0.0007429900000000, 0.0013347500000000 ] - [ 0.0003479000000000, -0.0005045000000000, -0.0005476800000000 ] - [ -0.0026557300000000, 0.0000061800000000, 0.0018438700000000 ] - [ -0.0017651500000000, 0.0000085200000000, 0.0008874500000000 ] - [ 0.0002294300000000, -0.0002153200000000, -0.0002109400000000 ] - [ 0.0002527400000000, -0.0001986800000000, -0.0001523400000000 ] - [ -0.0007590100000000, -0.0000471900000000, 0.0000042100000000 ] - [ -0.0005307200000000, 0.0001911700000000, -0.0005027800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002285200000000, 0.0244618700000000, 0.0000580600000000 ] - [ 0.0009532400000000, 0.0013039600000000, 0.0021053400000000 ] - [ -0.0003588100000000, -0.0020844400000000, 0.0011578400000000 ] - [ -0.0004150100000000, -0.0017367700000000, -0.0009246800000000 ] - [ -0.0031570700000000, 0.0027259100000000, -0.0001549500000000 ] - [ -0.0002564600000000, 0.0013830100000000, 0.0001611700000000 ] - [ 0.0003614800000000, -0.0017232000000000, -0.0005369500000000 ] - [ -0.0000040200000000, -0.0010698200000000, 0.0003147800000000 ] - [ -0.0004534500000000, 0.0008732100000000, -0.0001623400000000 ] - [ 0.0001024600000000, 0.0005258500000000, 0.0002509100000000 ] - [ -0.0002583800000000, -0.0026566600000000, 0.0001118900000000 ] - [ -0.0001932300000000, -0.0007365100000000, -0.0000947600000000 ] - [ -0.0000935400000000, -0.0008029800000000, -0.0001151100000000 ] - [ -0.0001702300000000, -0.0006982900000000, 0.0001221800000000 ] - [ 0.0012097600000000, 0.0005148900000000, 0.0008955300000000 ] - [ 0.0003980800000000, 0.0008248800000000, -0.0004635400000000 ] - [ 0.0718512500000000, 0.1651247100000000, -0.1057426000000000 ] - [ 0.0003086300000000, 0.0012835900000000, 0.0014887000000000 ] - [ 0.0025103000000000, -0.0007310900000000, 0.0023645900000000 ] - [ 0.0006712900000000, 0.0013295900000000, -0.0018080800000000 ] - [ 0.0022565800000000, -0.0045152100000000, -0.0025080900000000 ] - [ 0.0008037200000000, -0.0008292900000000, -0.0003504100000000 ] - [ -0.0006423100000000, -0.0019190200000000, -0.0009399200000000 ] - [ -0.0007213100000000, -0.0009800500000000, -0.0009679300000000 ] - [ -0.0036518800000000, 0.0001071200000000, -0.0033318100000000 ] - [ -0.0018934400000000, 0.0006036900000000, 0.0020228000000000 ] - [ 0.0008328900000000, 0.0022908200000000, -0.0007042300000000 ] - [ 0.0003647100000000, 0.0014699800000000, -0.0011056200000000 ] - [ -0.0007131500000000, -0.0017363900000000, 0.0008204200000000 ] - [ -0.0006197500000000, -0.0013571600000000, 0.0009867900000000 ] - [ 0.0003129300000000, -0.0011883600000000, 0.0015434100000000 ] - [ 0.0004411900000000, -0.0007889500000000, 0.0002712600000000 ] - [ 0.0210075300000000, 0.0404954100000000, -0.0271544800000000 ] - [ 0.0000005300000000, -0.0009647600000000, -0.0007017800000000 ] - [ -0.0024663700000000, 0.0005525200000000, -0.0012951400000000 ] - [ -0.0000010400000000, -0.0007386900000000, 0.0002294500000000 ] - [ -0.0001397200000000, 0.0019129000000000, 0.0009122200000000 ] - [ -0.0001573800000000, 0.0004732300000000, 0.0001749100000000 ] - [ 0.0002773700000000, 0.0012561000000000, 0.0001112400000000 ] - [ 0.0001982500000000, 0.0006358500000000, -0.0000138100000000 ] - [ 0.0015272900000000, -0.0006503800000000, 0.0011411900000000 ] - [ 0.0004298600000000, -0.0007177600000000, -0.0003877000000000 ] - [ -0.0000746800000000, -0.0013080900000000, 0.0006061600000000 ] - [ 0.0000042600000000, -0.0007287600000000, 0.0003726900000000 ] - [ 0.0000805800000000, 0.0011196300000000, -0.0001723800000000 ] - [ 0.0000740800000000, 0.0008260100000000, 0.0000757100000000 ] - [ 0.0000696400000000, 0.0007730100000000, -0.0005195500000000 ] - [ -0.0000796200000000, 0.0004098300000000, -0.0001676000000000 ] - [ -0.0074316600000000, -0.0147093800000000, 0.0005362800000000 ] - [ -0.0004520500000000, -0.0005030600000000, -0.0003238400000000 ] - [ -0.0007386200000000, 0.0000490800000000, -0.0001758900000000 ] - [ -0.0001132800000000, -0.0003738500000000, 0.0004281200000000 ] - [ -0.0015686300000000, 0.0008596300000000, 0.0004729400000000 ] - [ -0.0007217500000000, 0.0000449200000000, -0.0002221500000000 ] - [ 0.0007020700000000, 0.0008909600000000, -0.0000417900000000 ] - [ 0.0007234100000000, 0.0006544800000000, -0.0000253100000000 ] - [ 0.0024657100000000, 0.0002735600000000, 0.0012913400000000 ] - [ 0.0011531600000000, -0.0002566700000000, -0.0012665900000000 ] - [ -0.0012634700000000, -0.0017838700000000, -0.0002134200000000 ] - [ -0.0006534100000000, -0.0005909900000000, 0.0002524800000000 ] - [ 0.0006990300000000, 0.0010073900000000, 0.0000975900000000 ] - [ 0.0006332300000000, 0.0008454300000000, 0.0000186000000000 ] - [ -0.0003827700000000, 0.0002834500000000, -0.0003571000000000 ] - [ -0.0004645400000000, 0.0000310700000000, 0.0002474200000000 ] - [ -0.0841974100000000, -0.2038138900000000, 0.1273706200000000 ] - [ 0.0002390800000000, -0.0002328600000000, -0.0003043800000000 ] - [ -0.0018431500000000, 0.0002968500000000, -0.0007424800000000 ] - [ -0.0001068600000000, -0.0003660900000000, 0.0008413000000000 ] - [ -0.0000803500000000, 0.0018508300000000, 0.0009668900000000 ] - [ 0.0001470500000000, 0.0001600200000000, -0.0006188400000000 ] - [ -0.0003707100000000, 0.0012592800000000, 0.0000899300000000 ] - [ -0.0001523800000000, 0.0009044300000000, -0.0000193600000000 ] - [ 0.0007860300000000, -0.0002203300000000, 0.0005313500000000 ] - [ 0.0003288500000000, -0.0001502800000000, -0.0008946800000000 ] - [ -0.0000458000000000, -0.0010915700000000, -0.0003544300000000 ] - [ 0.0001869700000000, -0.0002986100000000, -0.0000704300000000 ] - [ -0.0002516900000000, 0.0010321200000000, -0.0000936500000000 ] - [ -0.0001404600000000, 0.0010329900000000, -0.0001062600000000 ] - [ -0.0001046800000000, 0.0001907200000000, -0.0002731000000000 ] - [ 0.0003758000000000, 0.0001916200000000, 0.0005907800000000 ] - [ 0.0002619200000000, -0.0019177300000000, -0.0001210500000000 ] - [ 0.0022729900000000, -0.0134272200000000, 0.0013301900000000 ] - [ -0.0017330200000000, 0.0012055400000000, 0.0037328500000000 ] - [ -0.0005823500000000, 0.0002424100000000, -0.0010622100000000 ] - [ -0.0005549300000000, 0.0025749300000000, 0.0004056800000000 ] - [ -0.0002806700000000, 0.0002654000000000, 0.0000720200000000 ] - [ 0.0003028700000000, 0.0005190000000000, 0.0002403000000000 ] - [ 0.0003759100000000, 0.0002763600000000, 0.0003878500000000 ] - [ 0.0011426900000000, 0.0001796700000000, -0.0012847300000000 ] - [ 0.0010760800000000, 0.0000742700000000, 0.0014018200000000 ] - [ -0.0000145200000000, -0.0009815200000000, 0.0001504900000000 ] - [ -0.0001845900000000, -0.0008615400000000, 0.0000042100000000 ] - [ 0.0003425200000000, 0.0005003300000000, -0.0001879800000000 ] - [ 0.0003134200000000, 0.0002733400000000, -0.0002777600000000 ] - [ -0.0002257400000000, 0.0007330000000000, -0.0004769000000000 ] - [ -0.0001677900000000, 0.0002614500000000, 0.0000775600000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001183200000000, -0.0237643800000000, 0.0003096000000000 ] - [ -0.0009814000000000, -0.0012506000000000, -0.0023051400000000 ] - [ 0.0003614400000000, 0.0020899200000000, -0.0010154800000000 ] - [ 0.0004177300000000, 0.0017404200000000, 0.0010826700000000 ] - [ 0.0031842500000000, -0.0026635700000000, 0.0003325300000000 ] - [ 0.0002603200000000, -0.0013793700000000, -0.0000228000000000 ] - [ -0.0003648300000000, 0.0017257300000000, 0.0003916900000000 ] - [ 0.0000039000000000, 0.0010707200000000, -0.0004682900000000 ] - [ 0.0007804800000000, -0.0008967100000000, 0.0001538700000000 ] - [ 0.0002623300000000, -0.0005290800000000, -0.0002549400000000 ] - [ -0.0001056800000000, 0.0026451400000000, -0.0001102100000000 ] - [ -0.0001712200000000, 0.0007411300000000, 0.0000934100000000 ] - [ -0.0002701200000000, 0.0008064900000000, 0.0001152500000000 ] - [ -0.0001939900000000, 0.0007035800000000, -0.0001219400000000 ] - [ -0.0008275000000000, -0.0005357000000000, -0.0008747600000000 ] - [ -0.0000315900000000, -0.0008427000000000, 0.0004578500000000 ] - [ -0.0676017000000000, -0.1633907100000000, 0.1030598700000000 ] - [ 0.0010103500000000, -0.0012301800000000, 0.0003333500000000 ] - [ -0.0037926800000000, 0.0007145700000000, -0.0005095600000000 ] - [ -0.0019750700000000, -0.0013644800000000, 0.0036183600000000 ] - [ -0.0009550600000000, 0.0044901400000000, 0.0006719000000000 ] - [ 0.0005054400000000, 0.0007788600000000, -0.0014964300000000 ] - [ -0.0006653400000000, 0.0019732700000000, -0.0009013700000000 ] - [ -0.0005881400000000, 0.0010326500000000, -0.0008750000000000 ] - [ 0.0023184300000000, -0.0001232600000000, 0.0014801000000000 ] - [ 0.0005797400000000, -0.0006190900000000, -0.0038496300000000 ] - [ 0.0004934200000000, -0.0022479700000000, -0.0011300200000000 ] - [ 0.0009435300000000, -0.0014150800000000, -0.0007526500000000 ] - [ -0.0006007400000000, 0.0017886100000000, 0.0010177700000000 ] - [ -0.0006936400000000, 0.0014081800000000, 0.0008571400000000 ] - [ 0.0009999700000000, 0.0011414800000000, 0.0002970000000000 ] - [ 0.0008723700000000, 0.0007383400000000, 0.0015727900000000 ] - [ -0.0206089600000000, -0.0389483500000000, 0.0260099200000000 ] - [ -0.0001984500000000, 0.0010884300000000, 0.0002588700000000 ] - [ 0.0026555600000000, -0.0006975300000000, 0.0008375500000000 ] - [ 0.0002005700000000, 0.0006097000000000, -0.0006691000000000 ] - [ -0.0000546700000000, -0.0020408300000000, -0.0004619000000000 ] - [ -0.0000368400000000, -0.0005962000000000, 0.0002792200000000 ] - [ -0.0000834100000000, -0.0011322600000000, 0.0003415100000000 ] - [ -0.0000037100000000, -0.0005112100000000, 0.0004679500000000 ] - [ -0.0013304200000000, 0.0005029800000000, -0.0006943800000000 ] - [ -0.0002410400000000, 0.0005774900000000, 0.0008472400000000 ] - [ -0.0001287100000000, 0.0014376800000000, -0.0001626500000000 ] - [ -0.0001981100000000, 0.0008482800000000, 0.0000845100000000 ] - [ 0.0001156700000000, -0.0009935800000000, -0.0002781700000000 ] - [ 0.0001217300000000, -0.0006999500000000, -0.0005295200000000 ] - [ -0.0002651200000000, -0.0008994600000000, 0.0000681100000000 ] - [ -0.0001152400000000, -0.0005341000000000, -0.0002855800000000 ] - [ 0.0058914000000000, 0.0149880900000000, -0.0004107300000000 ] - [ -0.0008963000000000, 0.0009669200000000, 0.0003046400000000 ] - [ 0.0020768200000000, -0.0005224100000000, 0.0001523400000000 ] - [ 0.0014549800000000, -0.0000904600000000, -0.0004469200000000 ] - [ 0.0002308100000000, -0.0013225600000000, -0.0004506600000000 ] - [ -0.0006239700000000, -0.0005035500000000, 0.0002492500000000 ] - [ 0.0006422300000000, -0.0004310100000000, 0.0000657600000000 ] - [ 0.0006215900000000, -0.0001935600000000, 0.0000501100000000 ] - [ -0.0011066200000000, -0.0007355900000000, -0.0012590500000000 ] - [ 0.0001942100000000, -0.0002135500000000, 0.0012823300000000 ] - [ -0.0001028400000000, 0.0022485000000000, 0.0002381400000000 ] - [ -0.0006875400000000, 0.0010561200000000, -0.0002238300000000 ] - [ 0.0006489600000000, -0.0005464600000000, -0.0001208700000000 ] - [ 0.0007142400000000, -0.0003844400000000, -0.0000444500000000 ] - [ -0.0009643100000000, -0.0007440800000000, 0.0003340500000000 ] - [ -0.0008835100000000, -0.0004899500000000, -0.0002725300000000 ] - [ 0.0816217300000000, 0.2008704500000000, -0.1229821500000000 ] - [ 0.0000805600000000, 0.0008160200000000, 0.0003916800000000 ] - [ 0.0015036400000000, -0.0008827700000000, 0.0008065600000000 ] - [ -0.0002106800000000, -0.0002237400000000, -0.0007514100000000 ] - [ 0.0004038700000000, -0.0024457500000000, -0.0010521800000000 ] - [ 0.0001770400000000, -0.0007407000000000, 0.0005490300000000 ] - [ 0.0000462000000000, -0.0006784200000000, -0.0001642300000000 ] - [ -0.0001708400000000, -0.0003234100000000, -0.0000531000000000 ] - [ -0.0011012800000000, -0.0003707400000000, -0.0005971700000000 ] - [ -0.0006540200000000, -0.0004398000000000, 0.0008230000000000 ] - [ 0.0003613800000000, 0.0016786600000000, 0.0002745600000000 ] - [ 0.0001387800000000, 0.0008823100000000, 0.0000041400000000 ] - [ -0.0000706600000000, -0.0004512400000000, 0.0001684400000000 ] - [ -0.0001818200000000, -0.0004508500000000, 0.0001783400000000 ] - [ 0.0004296100000000, -0.0007726500000000, 0.0003473300000000 ] - [ -0.0000547800000000, -0.0007715900000000, -0.0005210700000000 ] - [ -0.0008321600000000, 0.0015709400000000, -0.0003194100000000 ] - [ -0.0028951200000000, 0.0128830100000000, -0.0015745900000000 ] - [ 0.0022900900000000, -0.0008449200000000, -0.0041386700000000 ] - [ 0.0011522500000000, 0.0000964800000000, 0.0006079500000000 ] - [ -0.0000224800000000, -0.0022415000000000, 0.0000461300000000 ] - [ -0.0002952500000000, 0.0000854800000000, 0.0003781500000000 ] - [ 0.0002725800000000, -0.0008663200000000, 0.0002084700000000 ] - [ 0.0001999600000000, -0.0006237500000000, 0.0000602200000000 ] - [ -0.0005589700000000, 0.0001600400000000, 0.0017216300000000 ] - [ -0.0004967500000000, 0.0002653700000000, -0.0009534000000000 ] - [ -0.0005718400000000, 0.0006362500000000, 0.0003057400000000 ] - [ -0.0003960500000000, 0.0005184400000000, 0.0004463900000000 ] - [ 0.0002357500000000, -0.0008474800000000, -0.0002593400000000 ] - [ 0.0002641800000000, -0.0006203700000000, -0.0001709600000000 ] - [ -0.0003512500000000, -0.0003851700000000, 0.0000282700000000 ] - [ -0.0004093500000000, 0.0000883400000000, -0.0005264100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003597900000000, -0.0022127700000000, 0.0047062900000000 ] - [ -0.0055725900000000, 0.0070973700000000, -0.0107839600000000 ] - [ 0.0000952700000000, 0.0008077500000000, -0.0000441600000000 ] - [ -0.0001523200000000, -0.0002565000000000, -0.0000952200000000 ] - [ 0.0059335100000000, 0.0034191700000000, 0.0054083000000000 ] - [ 0.0003141400000000, -0.0003449200000000, -0.0030949400000000 ] - [ 0.0001016200000000, 0.0000210900000000, 0.0006429800000000 ] - [ -0.0000009500000000, 0.0003348400000000, -0.0008641600000000 ] - [ 0.0015568200000000, 0.0006250400000000, 0.0024490900000000 ] - [ 0.0003811000000000, 0.0000845000000000, -0.0009441700000000 ] - [ -0.0003539400000000, 0.0007910000000000, 0.0004310700000000 ] - [ -0.0003085700000000, 0.0000099000000000, -0.0004541400000000 ] - [ -0.0000205000000000, -0.0001745300000000, 0.0000855500000000 ] - [ -0.0000351300000000, 0.0002765300000000, -0.0000769500000000 ] - [ -0.0008538200000000, 0.0006101300000000, 0.0007647600000000 ] - [ 0.0012593400000000, -0.0019180700000000, -0.0014961100000000 ] - [ -0.0824687300000000, -0.0874129900000000, 0.2040511200000000 ] - [ -0.0018237100000000, -0.0008979000000000, -0.0095282800000000 ] - [ -0.0002421200000000, -0.0004057000000000, 0.0057743600000000 ] - [ 0.0005894600000000, 0.0013229700000000, -0.0048272900000000 ] - [ 0.0004609200000000, -0.0002165400000000, 0.0023803800000000 ] - [ 0.0004017100000000, 0.0004072200000000, -0.0025635400000000 ] - [ -0.0006684100000000, 0.0001253600000000, -0.0003854200000000 ] - [ -0.0006180900000000, 0.0002106800000000, -0.0014437900000000 ] - [ -0.0028220900000000, -0.0020269700000000, -0.0001278100000000 ] - [ 0.0010352200000000, 0.0027791500000000, -0.0026207200000000 ] - [ 0.0058684300000000, -0.0012364100000000, 0.0001154300000000 ] - [ -0.0004862900000000, 0.0006580500000000, -0.0023546100000000 ] - [ -0.0006670700000000, 0.0005602700000000, 0.0013379400000000 ] - [ -0.0006477200000000, 0.0000537500000000, 0.0005335900000000 ] - [ 0.0007881100000000, 0.0006338500000000, 0.0016006600000000 ] - [ 0.0008219800000000, -0.0003490200000000, 0.0005020300000000 ] - [ -0.0038766400000000, -0.0093655000000000, -0.0118867900000000 ] - [ -0.0002931000000000, 0.0015669700000000, 0.0028742300000000 ] - [ -0.0004633900000000, 0.0003200800000000, -0.0035781400000000 ] - [ 0.0006496100000000, -0.0007580500000000, 0.0021112600000000 ] - [ -0.0001468800000000, -0.0000664300000000, -0.0004051500000000 ] - [ -0.0000034800000000, -0.0002568600000000, 0.0005165200000000 ] - [ 0.0001255400000000, 0.0000353400000000, 0.0000463100000000 ] - [ 0.0000423400000000, -0.0000855500000000, 0.0004346800000000 ] - [ 0.0021981300000000, 0.0018516000000000, -0.0008779800000000 ] - [ -0.0013258500000000, -0.0013899000000000, 0.0018002900000000 ] - [ -0.0015615000000000, 0.0009639800000000, -0.0010356200000000 ] - [ 0.0001472800000000, -0.0004956400000000, 0.0008746000000000 ] - [ 0.0001084700000000, -0.0003865500000000, -0.0002939900000000 ] - [ 0.0000865500000000, 0.0001721600000000, -0.0002139000000000 ] - [ -0.0001950500000000, -0.0004243000000000, -0.0002223600000000 ] - [ -0.0001037000000000, 0.0000824300000000, -0.0002109500000000 ] - [ -0.0200478700000000, -0.0106639300000000, -0.0005727300000000 ] - [ 0.0003813900000000, 0.0005654800000000, 0.0019202400000000 ] - [ -0.0007222300000000, -0.0003919600000000, -0.0005593800000000 ] - [ -0.0002015300000000, -0.0004636800000000, 0.0010005700000000 ] - [ -0.0005602700000000, -0.0001180000000000, -0.0007397200000000 ] - [ -0.0005875700000000, -0.0002849900000000, 0.0005843100000000 ] - [ 0.0006585800000000, 0.0002141700000000, -0.0001352100000000 ] - [ 0.0006507400000000, 0.0001530800000000, 0.0001645500000000 ] - [ 0.0033885000000000, 0.0008910900000000, -0.0002469500000000 ] - [ -0.0001325700000000, -0.0013022000000000, 0.0006189800000000 ] - [ -0.0057391000000000, 0.0003476600000000, 0.0006829200000000 ] - [ 0.0008502600000000, 0.0003757100000000, 0.0004619200000000 ] - [ 0.0006608700000000, 0.0000500500000000, -0.0001395800000000 ] - [ 0.0006976100000000, 0.0001593400000000, 0.0000868900000000 ] - [ -0.0008229000000000, -0.0005136600000000, -0.0001420400000000 ] - [ -0.0007078400000000, -0.0001496700000000, 0.0000981800000000 ] - [ 0.1143916300000000, 0.1217157600000000, -0.2460315900000000 ] - [ -0.0006655800000000, -0.0000580600000000, 0.0049646800000000 ] - [ -0.0013095300000000, 0.0004793600000000, -0.0034567900000000 ] - [ 0.0008877400000000, -0.0010825000000000, 0.0030958300000000 ] - [ 0.0000572400000000, 0.0007234300000000, -0.0009464600000000 ] - [ 0.0002995400000000, -0.0008784500000000, 0.0007494400000000 ] - [ -0.0000497500000000, 0.0001662000000000, -0.0002329600000000 ] - [ -0.0002122800000000, 0.0002767200000000, 0.0001591600000000 ] - [ 0.0006469800000000, 0.0002717200000000, -0.0017575100000000 ] - [ -0.0009383100000000, -0.0011509800000000, 0.0012340400000000 ] - [ -0.0011820000000000, 0.0006057900000000, -0.0016424700000000 ] - [ 0.0005928400000000, 0.0003294900000000, 0.0009676700000000 ] - [ -0.0001523400000000, 0.0001512900000000, 0.0000648300000000 ] - [ -0.0001893900000000, 0.0001617300000000, 0.0000674500000000 ] - [ 0.0005749500000000, -0.0008504300000000, 0.0000448200000000 ] - [ -0.0001119000000000, 0.0000183900000000, 0.0000490700000000 ] - [ 0.0023327100000000, -0.0000049300000000, 0.0091148800000000 ] - [ -0.0074597800000000, -0.0246853400000000, 0.0451294600000000 ] - [ -0.0027636500000000, 0.0015043700000000, 0.0062814200000000 ] - [ 0.0015937100000000, -0.0004081600000000, -0.0027241500000000 ] - [ 0.0000706800000000, -0.0007116800000000, -0.0011251000000000 ] - [ -0.0003829200000000, 0.0002933100000000, 0.0010433500000000 ] - [ 0.0002219100000000, -0.0002281800000000, -0.0000899200000000 ] - [ 0.0003654700000000, -0.0002268200000000, 0.0005348600000000 ] - [ -0.0003025700000000, -0.0004885200000000, 0.0005048300000000 ] - [ 0.0009039800000000, 0.0003125500000000, 0.0010127900000000 ] - [ -0.0009276900000000, -0.0003500000000000, 0.0006751600000000 ] - [ -0.0015681500000000, 0.0003240600000000, 0.0012845700000000 ] - [ 0.0003390200000000, -0.0002818700000000, -0.0005431000000000 ] - [ 0.0002090400000000, -0.0002584600000000, 0.0000818900000000 ] - [ -0.0003516100000000, -0.0000037400000000, -0.0007127000000000 ] - [ -0.0002997600000000, 0.0003253800000000, 0.0001083400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005517900000000, 0.0025430000000000, -0.0045647300000000 ] - [ 0.0056144400000000, -0.0071662400000000, 0.0106803500000000 ] - [ -0.0000968600000000, -0.0008088700000000, 0.0002007000000000 ] - [ 0.0001493400000000, 0.0002523600000000, 0.0002302300000000 ] - [ -0.0058952100000000, -0.0034035500000000, -0.0052396200000000 ] - [ -0.0003152500000000, 0.0003409000000000, 0.0032365400000000 ] - [ -0.0000984400000000, -0.0000260200000000, -0.0007887800000000 ] - [ 0.0000006900000000, -0.0003344300000000, 0.0007186800000000 ] - [ -0.0012230900000000, -0.0006405500000000, -0.0024417400000000 ] - [ -0.0000129000000000, -0.0000781200000000, 0.0009439100000000 ] - [ -0.0000100300000000, -0.0007816800000000, -0.0004297800000000 ] - [ -0.0000573800000000, -0.0000147000000000, 0.0004546900000000 ] - [ -0.0003424400000000, 0.0001712500000000, -0.0000818000000000 ] - [ -0.0003279400000000, -0.0002788300000000, 0.0000747200000000 ] - [ 0.0012529300000000, -0.0006313200000000, -0.0007269700000000 ] - [ -0.0009037000000000, 0.0019262000000000, 0.0014879300000000 ] - [ 0.0901658400000000, 0.0943880200000000, -0.2102024000000000 ] - [ 0.0031009800000000, 0.0009431300000000, 0.0113636600000000 ] - [ -0.0010598300000000, 0.0004028000000000, -0.0039450700000000 ] - [ -0.0018837300000000, -0.0013826700000000, 0.0066746900000000 ] - [ 0.0008556400000000, 0.0001406200000000, -0.0042154300000000 ] - [ 0.0009090300000000, -0.0004530000000000, 0.0007206600000000 ] - [ -0.0006444200000000, -0.0000802500000000, -0.0014513200000000 ] - [ -0.0006927100000000, -0.0001623400000000, -0.0003989300000000 ] - [ 0.0015029400000000, 0.0019741300000000, -0.0016870800000000 ] - [ -0.0023619400000000, -0.0028400500000000, 0.0007500400000000 ] - [ -0.0045333700000000, 0.0012871900000000, -0.0019335000000000 ] - [ 0.0018181100000000, -0.0006053500000000, 0.0004910200000000 ] - [ -0.0006431900000000, -0.0005121900000000, 0.0005096100000000 ] - [ -0.0006631900000000, -0.0000060200000000, 0.0013020700000000 ] - [ 0.0005224800000000, -0.0006830000000000, 0.0002522000000000 ] - [ 0.0004891100000000, 0.0002979700000000, 0.0013304500000000 ] - [ 0.0036319400000000, 0.0092352600000000, 0.0116925400000000 ] - [ 0.0001077700000000, -0.0014398900000000, -0.0033287400000000 ] - [ 0.0006794400000000, -0.0004883200000000, 0.0031252000000000 ] - [ -0.0004643100000000, 0.0006397600000000, -0.0025736700000000 ] - [ -0.0000479000000000, -0.0000461600000000, 0.0008623700000000 ] - [ -0.0001918800000000, 0.0001352100000000, -0.0000603500000000 ] - [ 0.0000707300000000, 0.0000886200000000, 0.0004097900000000 ] - [ 0.0001530600000000, 0.0002057700000000, 0.0000218900000000 ] - [ -0.0019830300000000, -0.0019640600000000, 0.0013245900000000 ] - [ 0.0015316600000000, 0.0012774900000000, -0.0013340500000000 ] - [ 0.0013576500000000, -0.0008403300000000, 0.0014821500000000 ] - [ -0.0003462200000000, 0.0006137000000000, -0.0004120400000000 ] - [ 0.0000863100000000, 0.0005083100000000, -0.0001624100000000 ] - [ 0.0001086800000000, -0.0000507500000000, -0.0002383000000000 ] - [ 0.0000001000000000, 0.0003033100000000, -0.0002348300000000 ] - [ -0.0000920500000000, -0.0002032500000000, -0.0002413400000000 ] - [ 0.0188388800000000, 0.0111934700000000, 0.0007339700000000 ] - [ -0.0017092700000000, -0.0001064700000000, -0.0019448000000000 ] - [ 0.0020712000000000, -0.0000833400000000, 0.0005368300000000 ] - [ 0.0015344300000000, 0.0000062400000000, -0.0010266600000000 ] - [ -0.0007889600000000, -0.0003356800000000, 0.0007675400000000 ] - [ -0.0007577700000000, -0.0001769300000000, -0.0005551300000000 ] - [ 0.0006873200000000, 0.0002484700000000, 0.0001620400000000 ] - [ 0.0006936600000000, 0.0003084300000000, -0.0001357700000000 ] - [ -0.0020287900000000, -0.0013465300000000, 0.0002665100000000 ] - [ 0.0014908900000000, 0.0008499900000000, -0.0005781100000000 ] - [ 0.0043632500000000, 0.0001110800000000, -0.0006548900000000 ] - [ -0.0022176100000000, 0.0000798100000000, -0.0004260400000000 ] - [ 0.0006847700000000, 0.0004108800000000, 0.0001103300000000 ] - [ 0.0006472700000000, 0.0003022700000000, -0.0001115700000000 ] - [ -0.0005220900000000, 0.0000532200000000, 0.0001118500000000 ] - [ -0.0006379200000000, -0.0003113200000000, -0.0001210800000000 ] - [ -0.1205814600000000, -0.1287357900000000, 0.2545881000000000 ] - [ 0.0009967900000000, 0.0006355200000000, -0.0048973000000000 ] - [ 0.0009810900000000, -0.0010662100000000, 0.0035003200000000 ] - [ -0.0012205700000000, 0.0005135100000000, -0.0030322700000000 ] - [ 0.0002674900000000, -0.0012939900000000, 0.0008852200000000 ] - [ 0.0000267500000000, 0.0002923400000000, -0.0008162800000000 ] - [ -0.0002747700000000, 0.0004181600000000, 0.0001659300000000 ] - [ -0.0001128400000000, 0.0003078400000000, -0.0002266900000000 ] - [ -0.0009703600000000, -0.0008529300000000, 0.0016776200000000 ] - [ 0.0006124700000000, 0.0005695400000000, -0.0012944300000000 ] - [ 0.0015006100000000, -0.0000259700000000, 0.0015630300000000 ] - [ -0.0002709400000000, 0.0002523400000000, -0.0010311900000000 ] - [ -0.0001742500000000, 0.0004333700000000, 0.0000014400000000 ] - [ -0.0001364800000000, 0.0004219600000000, 0.0000037700000000 ] - [ -0.0002469800000000, 0.0002646300000000, 0.0000204500000000 ] - [ 0.0004394600000000, -0.0006002900000000, 0.0000233400000000 ] - [ -0.0029047700000000, -0.0003389800000000, -0.0095130200000000 ] - [ 0.0070282800000000, 0.0249421500000000, -0.0470408900000000 ] - [ 0.0033383600000000, -0.0011514700000000, -0.0067252000000000 ] - [ -0.0010203000000000, 0.0007551400000000, 0.0022900200000000 ] - [ -0.0006469500000000, 0.0010673200000000, 0.0015717300000000 ] - [ -0.0001955800000000, 0.0000516500000000, -0.0005853400000000 ] - [ 0.0003557700000000, -0.0001181200000000, 0.0005425100000000 ] - [ 0.0002129700000000, -0.0001183700000000, -0.0000767600000000 ] - [ 0.0008792400000000, 0.0008335700000000, -0.0000292100000000 ] - [ -0.0003262900000000, 0.0000353800000000, -0.0005637800000000 ] - [ 0.0003393200000000, 0.0000012500000000, -0.0002045000000000 ] - [ 0.0009838800000000, -0.0006715000000000, -0.0008317100000000 ] - [ 0.0002393300000000, -0.0000651400000000, 0.0000866400000000 ] - [ 0.0003678400000000, -0.0000873800000000, -0.0005309000000000 ] - [ -0.0002263900000000, 0.0003529600000000, 0.0002525800000000 ] - [ -0.0002760700000000, 0.0000208500000000, -0.0005560500000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0045878800000000, -0.0015856600000000, 0.0012352300000000 ] - [ 0.0036746300000000, 0.0000496100000000, -0.0019968400000000 ] - [ 0.0003580800000000, -0.0001866000000000, 0.0001055600000000 ] - [ 0.0002962300000000, 0.0000563200000000, -0.0000148100000000 ] - [ -0.0013121300000000, 0.0002951700000000, -0.0003682300000000 ] - [ -0.0100792500000000, -0.0075447100000000, -0.0007600000000000 ] - [ -0.0002844500000000, 0.0001519200000000, -0.0001795200000000 ] - [ -0.0004616100000000, 0.0002578800000000, 0.0000193400000000 ] - [ -0.0000408500000000, -0.0003703100000000, -0.0004887100000000 ] - [ -0.0011702400000000, -0.0014752400000000, 0.0012912200000000 ] - [ 0.0001524500000000, 0.0001607600000000, -0.0001948100000000 ] - [ 0.0001189700000000, -0.0004320000000000, 0.0002124200000000 ] - [ -0.0005688300000000, 0.0002620700000000, 0.0001073300000000 ] - [ -0.0004487000000000, -0.0000277200000000, -0.0001118400000000 ] - [ 0.0015016300000000, 0.0003414500000000, 0.0012264100000000 ] - [ 0.0003643100000000, 0.0009297800000000, -0.0013808000000000 ] - [ 0.0028690800000000, -0.0007187200000000, -0.0023209900000000 ] - [ 0.1269510100000000, 0.0180983800000000, 0.1112103600000000 ] - [ -0.0024785300000000, 0.0007273500000000, -0.0029867900000000 ] - [ -0.0037920400000000, 0.0042762200000000, 0.0041680000000000 ] - [ 0.0012683900000000, 0.0000999100000000, -0.0010580400000000 ] - [ 0.0021228200000000, 0.0002484100000000, -0.0003523400000000 ] - [ -0.0007278800000000, 0.0001804200000000, -0.0010332600000000 ] - [ -0.0007275700000000, -0.0000879500000000, -0.0007139900000000 ] - [ 0.0020498800000000, -0.0033565900000000, 0.0008984200000000 ] - [ -0.0007667100000000, -0.0022997900000000, -0.0030336600000000 ] - [ -0.0077233800000000, 0.0009817800000000, 0.0016088100000000 ] - [ -0.0006907500000000, -0.0003675700000000, -0.0027871100000000 ] - [ -0.0005643300000000, 0.0002565100000000, 0.0010842500000000 ] - [ -0.0006227000000000, 0.0001138100000000, 0.0008511500000000 ] - [ -0.0002288400000000, -0.0001098700000000, 0.0009742700000000 ] - [ 0.0001240600000000, 0.0000099900000000, 0.0010558300000000 ] - [ -0.0018820500000000, 0.0006736300000000, 0.0016505000000000 ] - [ -0.0126681800000000, 0.0031581800000000, 0.0085639600000000 ] - [ 0.0016287500000000, -0.0006051100000000, 0.0019595600000000 ] - [ 0.0019385800000000, -0.0028180100000000, -0.0031299500000000 ] - [ -0.0002188600000000, -0.0001386600000000, 0.0002345400000000 ] - [ -0.0004066600000000, -0.0000626900000000, 0.0000061100000000 ] - [ 0.0000818000000000, 0.0000172300000000, 0.0002867900000000 ] - [ 0.0001014600000000, 0.0002018000000000, 0.0001821100000000 ] - [ 0.0014460900000000, 0.0020594800000000, -0.0019563400000000 ] - [ -0.0001243800000000, 0.0016577700000000, 0.0018346600000000 ] - [ 0.0016553100000000, -0.0004838700000000, 0.0001836900000000 ] - [ 0.0008958400000000, 0.0001031300000000, 0.0010509600000000 ] - [ 0.0000823800000000, -0.0001515700000000, -0.0002736700000000 ] - [ 0.0001166800000000, -0.0000471700000000, -0.0001907800000000 ] - [ 0.0000891100000000, -0.0000486600000000, -0.0003183800000000 ] - [ 0.0000030900000000, -0.0000750400000000, -0.0002460400000000 ] - [ -0.0020449200000000, 0.0006437000000000, 0.0004661100000000 ] - [ 0.0369860800000000, 0.0040658800000000, 0.0399687500000000 ] - [ 0.0019912900000000, -0.0003894500000000, 0.0005331800000000 ] - [ 0.0039368800000000, -0.0001505700000000, -0.0007438500000000 ] - [ -0.0009479900000000, -0.0004819400000000, -0.0000644100000000 ] - [ -0.0012527900000000, -0.0008346600000000, -0.0000743100000000 ] - [ 0.0007608700000000, 0.0001419200000000, 0.0000581900000000 ] - [ 0.0007907200000000, 0.0002110900000000, -0.0000261000000000 ] - [ -0.0022077300000000, -0.0003603500000000, -0.0007298900000000 ] - [ 0.0002436100000000, 0.0003227600000000, 0.0008444400000000 ] - [ 0.0075386600000000, 0.0000696600000000, 0.0011579000000000 ] - [ -0.0000216700000000, -0.0000008400000000, 0.0003193200000000 ] - [ 0.0005470300000000, 0.0001935700000000, -0.0000548000000000 ] - [ 0.0005926300000000, 0.0002507300000000, 0.0000269100000000 ] - [ -0.0002561400000000, 0.0000772200000000, 0.0000201000000000 ] - [ -0.0004571700000000, -0.0000627200000000, -0.0001427800000000 ] - [ -0.0015170500000000, 0.0008371900000000, 0.0026446800000000 ] - [ -0.0128877500000000, 0.0028589600000000, -0.0073261400000000 ] - [ 0.0017921700000000, -0.0022895800000000, 0.0030729500000000 ] - [ -0.0009245200000000, -0.0011560100000000, -0.0012594500000000 ] - [ -0.0000580500000000, -0.0002979900000000, 0.0000551500000000 ] - [ -0.0005500500000000, -0.0000218800000000, -0.0003958300000000 ] - [ -0.0001833400000000, 0.0002028700000000, 0.0000380600000000 ] - [ -0.0002149900000000, 0.0002754900000000, -0.0001042700000000 ] - [ -0.0001861600000000, 0.0005593300000000, -0.0006267300000000 ] - [ -0.0002264700000000, 0.0004956000000000, 0.0005785800000000 ] - [ 0.0025263400000000, 0.0005682800000000, 0.0005902100000000 ] - [ 0.0016370100000000, 0.0003963200000000, 0.0012438400000000 ] - [ -0.0001026100000000, 0.0002373500000000, -0.0000121500000000 ] - [ -0.0001254800000000, 0.0002659900000000, 0.0001166900000000 ] - [ 0.0006301500000000, -0.0003547800000000, -0.0000257200000000 ] - [ 0.0004024900000000, -0.0004116200000000, 0.0000254300000000 ] - [ -0.1477184400000000, -0.0176379700000000, -0.1553605600000000 ] - [ -0.0001548500000000, -0.0002193700000000, 0.0016104400000000 ] - [ 0.0021761400000000, -0.0018450800000000, -0.0028654500000000 ] - [ -0.0001569600000000, 0.0002934600000000, 0.0016922100000000 ] - [ -0.0005617600000000, 0.0001849000000000, 0.0003571700000000 ] - [ -0.0006261800000000, 0.0001095700000000, 0.0001764000000000 ] - [ 0.0002905200000000, -0.0002696600000000, 0.0002630200000000 ] - [ 0.0002460200000000, -0.0001548000000000, 0.0001255700000000 ] - [ 0.0007915900000000, 0.0005959300000000, 0.0016981400000000 ] - [ -0.0003183900000000, 0.0013319600000000, -0.0015007200000000 ] - [ -0.0002326400000000, -0.0000712000000000, 0.0011688500000000 ] - [ 0.0029497500000000, -0.0004981100000000, -0.0027484000000000 ] - [ 0.0003118400000000, -0.0002408200000000, -0.0002915400000000 ] - [ 0.0003115800000000, -0.0001579300000000, -0.0002155900000000 ] - [ -0.0000045200000000, 0.0001525400000000, -0.0001343400000000 ] - [ -0.0000043800000000, 0.0001896000000000, -0.0002538700000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0045865700000000, 0.0016467300000000, -0.0015042000000000 ] - [ -0.0037594000000000, -0.0000025300000000, 0.0019185000000000 ] - [ -0.0003619100000000, 0.0001870700000000, 0.0000386600000000 ] - [ -0.0002995300000000, -0.0000574100000000, 0.0001651000000000 ] - [ 0.0013242700000000, -0.0003005700000000, 0.0005205000000000 ] - [ 0.0100732200000000, 0.0074856400000000, 0.0008926800000000 ] - [ 0.0002869100000000, -0.0001510600000000, 0.0000332000000000 ] - [ 0.0004658100000000, -0.0002558300000000, -0.0001680100000000 ] - [ 0.0004057500000000, 0.0003729000000000, 0.0004934000000000 ] - [ 0.0015178500000000, 0.0014740000000000, -0.0012969800000000 ] - [ -0.0005186200000000, -0.0001613500000000, 0.0001966700000000 ] - [ -0.0004841300000000, 0.0004424900000000, -0.0002148400000000 ] - [ 0.0002066300000000, -0.0002649400000000, -0.0001077600000000 ] - [ 0.0000850300000000, 0.0000271200000000, 0.0001122700000000 ] - [ -0.0011031600000000, -0.0003753300000000, -0.0012470100000000 ] - [ 0.0000134500000000, -0.0009317500000000, 0.0013797900000000 ] - [ -0.0015612600000000, 0.0007782800000000, 0.0041994400000000 ] - [ -0.1251603000000000, -0.0174312600000000, -0.1057352100000000 ] - [ 0.0011779700000000, -0.0007780600000000, 0.0048662800000000 ] - [ 0.0024710900000000, -0.0043476100000000, -0.0023652700000000 ] - [ 0.0000427400000000, -0.0001503800000000, -0.0007784700000000 ] - [ -0.0008053700000000, -0.0003053500000000, -0.0014871800000000 ] - [ -0.0005829700000000, -0.0001303300000000, -0.0008050700000000 ] - [ -0.0005845000000000, 0.0001398000000000, -0.0011263800000000 ] - [ -0.0033419800000000, 0.0033223200000000, -0.0027462600000000 ] - [ -0.0005142500000000, 0.0022605500000000, 0.0012134100000000 ] - [ 0.0090652500000000, -0.0009414800000000, -0.0034402700000000 ] - [ 0.0019818100000000, 0.0004201300000000, 0.0009360800000000 ] - [ -0.0007447900000000, -0.0002054800000000, 0.0007530300000000 ] - [ -0.0006858100000000, -0.0000623900000000, 0.0009891800000000 ] - [ 0.0015410600000000, 0.0000627000000000, 0.0008661000000000 ] - [ 0.0011864700000000, -0.0000591300000000, 0.0007801100000000 ] - [ 0.0017023600000000, -0.0005542700000000, -0.0021241700000000 ] - [ 0.0123029300000000, -0.0030755600000000, -0.0091595200000000 ] - [ -0.0014403000000000, 0.0004776100000000, -0.0024205300000000 ] - [ -0.0017609600000000, 0.0027160300000000, 0.0027257400000000 ] - [ 0.0000226600000000, 0.0000122300000000, 0.0002171000000000 ] - [ 0.0002100500000000, -0.0000626300000000, 0.0004464100000000 ] - [ 0.0001151400000000, 0.0001108100000000, 0.0001647600000000 ] - [ 0.0000957600000000, -0.0000753600000000, 0.0002699800000000 ] - [ -0.0012467300000000, -0.0021816200000000, 0.0023985800000000 ] - [ 0.0002972300000000, -0.0017873800000000, -0.0013916400000000 ] - [ -0.0018602800000000, 0.0006199900000000, 0.0002627100000000 ] - [ -0.0010875300000000, 0.0000253300000000, -0.0005916300000000 ] - [ 0.0001131300000000, 0.0002787900000000, -0.0001779400000000 ] - [ 0.0000787400000000, 0.0001749000000000, -0.0002616800000000 ] - [ -0.0002854300000000, -0.0000810500000000, -0.0001329100000000 ] - [ -0.0001986400000000, -0.0000552200000000, -0.0002050300000000 ] - [ 0.0007025600000000, -0.0001844400000000, -0.0004960200000000 ] - [ -0.0372851800000000, -0.0036873300000000, -0.0390429100000000 ] - [ -0.0006526700000000, -0.0000714700000000, -0.0005630600000000 ] - [ -0.0025841600000000, -0.0003036500000000, 0.0007199400000000 ] - [ -0.0003974000000000, 0.0000202300000000, 0.0000884400000000 ] - [ -0.0000965900000000, 0.0003736200000000, 0.0000993100000000 ] - [ 0.0005843400000000, 0.0003200600000000, -0.0000341900000000 ] - [ 0.0005549200000000, 0.0002508700000000, 0.0000502400000000 ] - [ 0.0035567700000000, -0.0001073300000000, 0.0007672900000000 ] - [ 0.0010849400000000, -0.0007892300000000, -0.0008344200000000 ] - [ -0.0089543900000000, 0.0003870100000000, -0.0011700500000000 ] - [ -0.0013016000000000, 0.0004652300000000, -0.0002943900000000 ] - [ 0.0007989000000000, 0.0002672300000000, 0.0000308400000000 ] - [ 0.0007518100000000, 0.0002094000000000, -0.0000526400000000 ] - [ -0.0010897900000000, -0.0005415200000000, -0.0000443700000000 ] - [ -0.0008867800000000, -0.0003998300000000, 0.0001198800000000 ] - [ 0.0018556800000000, -0.0002571800000000, -0.0025911700000000 ] - [ 0.0131491900000000, -0.0023097400000000, 0.0071607400000000 ] - [ -0.0021332000000000, 0.0017335300000000, -0.0030281000000000 ] - [ 0.0006222400000000, 0.0005790800000000, 0.0013551600000000 ] - [ 0.0003796900000000, -0.0002827100000000, -0.0001327600000000 ] - [ 0.0008730900000000, -0.0005533600000000, 0.0003208400000000 ] - [ -0.0001366500000000, 0.0003777300000000, -0.0001153100000000 ] - [ -0.0001043000000000, 0.0003045400000000, 0.0000281200000000 ] - [ -0.0001389500000000, -0.0011421000000000, 0.0005547200000000 ] - [ -0.0001056800000000, -0.0010762200000000, -0.0006527100000000 ] - [ -0.0022212800000000, 0.0000106700000000, -0.0006774000000000 ] - [ -0.0013076100000000, 0.0001845600000000, -0.0013098900000000 ] - [ -0.0002195900000000, 0.0003426100000000, 0.0000889000000000 ] - [ -0.0001959800000000, 0.0003138400000000, -0.0000407600000000 ] - [ -0.0003088400000000, -0.0002280300000000, 0.0001006200000000 ] - [ -0.0000822600000000, -0.0001687700000000, 0.0000509600000000 ] - [ 0.1459498700000000, 0.0167519500000000, 0.1508787600000000 ] - [ -0.0004295200000000, -0.0001245500000000, -0.0020905300000000 ] - [ -0.0016121700000000, 0.0022118300000000, 0.0024400900000000 ] - [ 0.0007433000000000, 0.0000449700000000, -0.0021644500000000 ] - [ -0.0000128900000000, 0.0001587600000000, 0.0000866500000000 ] - [ 0.0000505100000000, 0.0002389300000000, 0.0002687000000000 ] - [ 0.0002856000000000, -0.0000743200000000, 0.0001831300000000 ] - [ 0.0003306300000000, -0.0001901500000000, 0.0003208700000000 ] - [ -0.0002229000000000, -0.0002509400000000, -0.0012624900000000 ] - [ 0.0008847300000000, -0.0009869100000000, 0.0019451000000000 ] - [ -0.0003406300000000, -0.0002740000000000, -0.0007226700000000 ] - [ -0.0035311000000000, 0.0001543200000000, 0.0031940200000000 ] - [ 0.0002633400000000, -0.0001041600000000, -0.0001525900000000 ] - [ 0.0002633700000000, -0.0001876200000000, -0.0002299500000000 ] - [ -0.0005709300000000, 0.0001912400000000, -0.0003120300000000 ] - [ -0.0005712900000000, 0.0001532700000000, -0.0001901600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0061507800000000, 0.0159208900000000, -0.0111930500000000 ] - [ 0.0025220500000000, 0.0056122300000000, -0.0027111000000000 ] - [ -0.0004576500000000, -0.0018072600000000, -0.0006126800000000 ] - [ -0.0001835900000000, -0.0010094800000000, 0.0005096300000000 ] - [ -0.0001906000000000, 0.0012994500000000, 0.0002008100000000 ] - [ -0.0003121300000000, 0.0033207300000000, 0.0002672100000000 ] - [ 0.0000769700000000, -0.0007983200000000, -0.0002687700000000 ] - [ 0.0002788000000000, -0.0012642600000000, 0.0000572900000000 ] - [ 0.0001106800000000, 0.0004514300000000, -0.0001408300000000 ] - [ -0.0018683400000000, -0.0005002500000000, 0.0006560200000000 ] - [ -0.0002518600000000, -0.0006564200000000, 0.0000973100000000 ] - [ -0.0002823000000000, -0.0016747200000000, -0.0000301700000000 ] - [ -0.0000765700000000, -0.0006087600000000, -0.0000012800000000 ] - [ -0.0001367700000000, -0.0004855200000000, -0.0000017400000000 ] - [ 0.0010303200000000, 0.0000801900000000, -0.0010741600000000 ] - [ 0.0006770800000000, 0.0000832800000000, 0.0005877500000000 ] - [ 0.0006877800000000, 0.0028521900000000, 0.0014527000000000 ] - [ 0.0255494400000000, 0.0875202100000000, 0.0524480200000000 ] - [ 0.0004133400000000, -0.0011944000000000, 0.0024661700000000 ] - [ 0.0029094100000000, 0.0000677200000000, -0.0014078700000000 ] - [ 0.0005347100000000, -0.0006498600000000, -0.0017324100000000 ] - [ 0.0018347500000000, -0.0026405000000000, 0.0011983700000000 ] - [ -0.0006885500000000, -0.0007508100000000, -0.0010644900000000 ] - [ -0.0006184300000000, -0.0012992700000000, -0.0008248300000000 ] - [ -0.0051529700000000, 0.0005214900000000, 0.0003226900000000 ] - [ -0.0029385000000000, 0.0002001000000000, -0.0021142800000000 ] - [ 0.0011656500000000, 0.0018003700000000, -0.0015403200000000 ] - [ 0.0008401500000000, 0.0012099200000000, -0.0002078300000000 ] - [ -0.0006781400000000, -0.0014084200000000, 0.0007635100000000 ] - [ -0.0007288400000000, -0.0009230700000000, 0.0010131800000000 ] - [ 0.0006348100000000, -0.0009293900000000, 0.0004659700000000 ] - [ 0.0004754900000000, -0.0005372900000000, 0.0015310400000000 ] - [ 0.0007023800000000, -0.0015683700000000, -0.0014766800000000 ] - [ 0.0107349200000000, 0.0087432100000000, 0.0385536700000000 ] - [ -0.0015979400000000, 0.0002195200000000, -0.0024544400000000 ] - [ -0.0011347400000000, -0.0008390500000000, 0.0008128600000000 ] - [ -0.0000510600000000, 0.0004371800000000, 0.0004584300000000 ] - [ -0.0002762900000000, 0.0014843800000000, 0.0001301100000000 ] - [ 0.0001547300000000, 0.0004773200000000, 0.0001470600000000 ] - [ 0.0002377000000000, 0.0008915400000000, 0.0000417200000000 ] - [ 0.0018272500000000, -0.0008048200000000, -0.0007630300000000 ] - [ 0.0012766500000000, -0.0009442100000000, 0.0007399000000000 ] - [ -0.0000697100000000, -0.0011422700000000, 0.0005987200000000 ] - [ -0.0001957200000000, -0.0005688200000000, 0.0001891700000000 ] - [ 0.0000876000000000, 0.0009595500000000, -0.0000092200000000 ] - [ 0.0001031400000000, 0.0005854600000000, -0.0001748600000000 ] - [ -0.0000538600000000, 0.0005019000000000, -0.0002457100000000 ] - [ -0.0000386400000000, 0.0003250600000000, -0.0003945100000000 ] - [ -0.0004119300000000, -0.0006553000000000, -0.0000400800000000 ] - [ -0.0136837400000000, -0.0153864100000000, -0.0074219400000000 ] - [ -0.0000597800000000, 0.0000174000000000, -0.0001567100000000 ] - [ -0.0009156800000000, -0.0005387700000000, 0.0004495100000000 ] - [ -0.0006264200000000, 0.0001080300000000, 0.0003272700000000 ] - [ -0.0012228900000000, 0.0004483600000000, -0.0003292900000000 ] - [ 0.0006826800000000, 0.0005597100000000, 0.0000087900000000 ] - [ 0.0006774100000000, 0.0006925000000000, -0.0000510700000000 ] - [ 0.0033879400000000, 0.0010694700000000, -0.0011451600000000 ] - [ 0.0015838100000000, -0.0000005300000000, 0.0012484300000000 ] - [ -0.0011228800000000, -0.0013626100000000, 0.0006973800000000 ] - [ -0.0009255400000000, -0.0006257500000000, -0.0002164100000000 ] - [ 0.0006901300000000, 0.0008058800000000, 0.0000618300000000 ] - [ 0.0006994200000000, 0.0006762700000000, 0.0000187700000000 ] - [ -0.0005044000000000, 0.0000631400000000, 0.0001780100000000 ] - [ -0.0005596100000000, 0.0000162600000000, -0.0002653400000000 ] - [ 0.0005822200000000, -0.0014527400000000, 0.0001834200000000 ] - [ -0.0002760300000000, -0.0128454500000000, -0.0247948000000000 ] - [ -0.0010479500000000, 0.0007410700000000, -0.0013012200000000 ] - [ -0.0009200300000000, -0.0002195700000000, 0.0006217200000000 ] - [ 0.0002675900000000, -0.0001992200000000, 0.0000837000000000 ] - [ -0.0002174000000000, 0.0021080400000000, -0.0009188100000000 ] - [ -0.0001950200000000, 0.0007414100000000, 0.0000182200000000 ] - [ -0.0002547400000000, 0.0009836700000000, 0.0000205700000000 ] - [ 0.0007597500000000, -0.0002822100000000, -0.0006957100000000 ] - [ 0.0005148100000000, -0.0003905200000000, 0.0001017500000000 ] - [ -0.0000179400000000, -0.0005168000000000, 0.0001413200000000 ] - [ -0.0000238300000000, -0.0003998500000000, -0.0005383800000000 ] - [ -0.0002034100000000, 0.0009649400000000, -0.0000727000000000 ] - [ -0.0001872400000000, 0.0007382000000000, -0.0000505500000000 ] - [ -0.0000554000000000, 0.0002678100000000, 0.0002139200000000 ] - [ 0.0001798500000000, -0.0002024100000000, -0.0001179500000000 ] - [ -0.0171898300000000, -0.0886663100000000, -0.0425637000000000 ] - [ -0.0003398800000000, -0.0010438300000000, -0.0006295500000000 ] - [ -0.0017532600000000, 0.0010675300000000, 0.0012792500000000 ] - [ 0.0004172600000000, 0.0004320600000000, -0.0009464000000000 ] - [ -0.0003020900000000, 0.0005181600000000, 0.0007166200000000 ] - [ -0.0002248600000000, 0.0008077800000000, -0.0006318200000000 ] - [ 0.0003866400000000, 0.0002220300000000, 0.0004400100000000 ] - [ 0.0002718100000000, 0.0002532200000000, 0.0001578700000000 ] - [ 0.0007102600000000, 0.0000863700000000, 0.0006117900000000 ] - [ 0.0014541300000000, -0.0000655400000000, 0.0004488500000000 ] - [ -0.0001862400000000, -0.0006115300000000, -0.0001784600000000 ] - [ -0.0006245700000000, -0.0008517000000000, 0.0006969800000000 ] - [ 0.0002750800000000, 0.0002378700000000, -0.0001288900000000 ] - [ 0.0003577100000000, 0.0002377700000000, -0.0003390100000000 ] - [ -0.0003073000000000, 0.0004454000000000, 0.0000903300000000 ] - [ -0.0002703900000000, 0.0004469000000000, -0.0005474300000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0059545600000000, -0.0158139100000000, 0.0106545600000000 ] - [ -0.0025558500000000, -0.0055531900000000, 0.0026206900000000 ] - [ 0.0004599900000000, 0.0018136900000000, 0.0007594600000000 ] - [ 0.0001826700000000, 0.0010077200000000, -0.0003626600000000 ] - [ 0.0001942200000000, -0.0012986400000000, -0.0000424900000000 ] - [ 0.0003816200000000, -0.0032589400000000, -0.0001221500000000 ] - [ -0.0000765700000000, 0.0007979900000000, 0.0001291400000000 ] - [ -0.0002787500000000, 0.0012640600000000, -0.0002083600000000 ] - [ 0.0002556500000000, -0.0004491100000000, 0.0001461500000000 ] - [ 0.0022297700000000, 0.0004916800000000, -0.0006658500000000 ] - [ -0.0001134900000000, 0.0006553400000000, -0.0000939000000000 ] - [ -0.0000821300000000, 0.0016783200000000, 0.0000263700000000 ] - [ -0.0002857700000000, 0.0006081700000000, -0.0000005000000000 ] - [ -0.0002255800000000, 0.0004877100000000, 0.0000035800000000 ] - [ -0.0006490600000000, -0.0001013400000000, 0.0010512000000000 ] - [ -0.0003054500000000, -0.0000982100000000, -0.0005723000000000 ] - [ 0.0006099300000000, -0.0027982900000000, 0.0004386000000000 ] - [ -0.0246221800000000, -0.0882973000000000, -0.0514680300000000 ] - [ -0.0017156800000000, 0.0011170700000000, -0.0005995300000000 ] - [ -0.0041968600000000, -0.0000943300000000, 0.0031955400000000 ] - [ 0.0007767400000000, 0.0005993300000000, -0.0000929700000000 ] - [ -0.0005365500000000, 0.0025954800000000, -0.0030631000000000 ] - [ -0.0006216200000000, 0.0008003300000000, -0.0007686900000000 ] - [ -0.0006918800000000, 0.0013519700000000, -0.0010148400000000 ] - [ 0.0037881600000000, -0.0005548200000000, -0.0021779900000000 ] - [ 0.0016248800000000, -0.0002216000000000, 0.0002966700000000 ] - [ 0.0001767500000000, -0.0017494700000000, -0.0003216100000000 ] - [ 0.0004736800000000, -0.0011558900000000, -0.0016076200000000 ] - [ -0.0006349900000000, 0.0014612200000000, 0.0010725900000000 ] - [ -0.0005833200000000, 0.0009723300000000, 0.0008219200000000 ] - [ 0.0006779800000000, 0.0008821800000000, 0.0013694000000000 ] - [ 0.0008385600000000, 0.0004840300000000, 0.0003032600000000 ] - [ -0.0008845700000000, 0.0016855000000000, 0.0010022400000000 ] - [ -0.0107459700000000, -0.0082896800000000, -0.0383494500000000 ] - [ 0.0017690800000000, -0.0003296000000000, 0.0019646200000000 ] - [ 0.0013366200000000, 0.0006971500000000, -0.0012563400000000 ] - [ -0.0001451100000000, -0.0005577100000000, -0.0000061000000000 ] - [ 0.0000843600000000, -0.0016114000000000, 0.0003293200000000 ] - [ 0.0000412700000000, -0.0003536900000000, 0.0003061000000000 ] - [ -0.0000426700000000, -0.0007709500000000, 0.0004145900000000 ] - [ -0.0016200400000000, 0.0006740000000000, 0.0012207000000000 ] - [ -0.0010802800000000, 0.0007991300000000, -0.0003003400000000 ] - [ -0.0001336100000000, 0.0012668800000000, -0.0001406500000000 ] - [ -0.0000042500000000, 0.0006918900000000, 0.0002572000000000 ] - [ 0.0001090200000000, -0.0008373500000000, -0.0004442900000000 ] - [ 0.0000929400000000, -0.0004603000000000, -0.0002796400000000 ] - [ -0.0001424500000000, -0.0006260900000000, -0.0002076600000000 ] - [ -0.0001567400000000, -0.0004474200000000, -0.0000601900000000 ] - [ -0.0009229900000000, 0.0011141900000000, 0.0000044800000000 ] - [ 0.0122223700000000, 0.0158557900000000, 0.0072211100000000 ] - [ 0.0013904800000000, -0.0004716000000000, 0.0001262800000000 ] - [ 0.0022410900000000, 0.0000690700000000, -0.0004647300000000 ] - [ -0.0007140500000000, -0.0005674700000000, -0.0003055300000000 ] - [ -0.0001135700000000, -0.0009051700000000, 0.0003606200000000 ] - [ 0.0006576700000000, -0.0000990100000000, 0.0000153700000000 ] - [ 0.0006629000000000, -0.0002327700000000, 0.0000771900000000 ] - [ -0.0020062000000000, -0.0015002800000000, 0.0011615900000000 ] - [ -0.0002403700000000, -0.0004638400000000, -0.0012266700000000 ] - [ -0.0002422700000000, 0.0018213300000000, -0.0006635600000000 ] - [ -0.0004156600000000, 0.0010849200000000, 0.0002353900000000 ] - [ 0.0006532300000000, -0.0003456700000000, -0.0000875000000000 ] - [ 0.0006423800000000, -0.0002161800000000, -0.0000448100000000 ] - [ -0.0008389700000000, -0.0005241300000000, -0.0002034700000000 ] - [ -0.0007828600000000, -0.0004751100000000, 0.0002405800000000 ] - [ -0.0002442900000000, 0.0020376500000000, -0.0001507600000000 ] - [ 0.0005147100000000, 0.0134671200000000, 0.0248241900000000 ] - [ 0.0007142100000000, -0.0013127500000000, 0.0013551000000000 ] - [ 0.0005961000000000, -0.0003690900000000, -0.0005422100000000 ] - [ 0.0000582800000000, -0.0003825900000000, -0.0001577300000000 ] - [ 0.0005470800000000, -0.0027121000000000, 0.0008612600000000 ] - [ -0.0001301500000000, -0.0001565100000000, -0.0000894700000000 ] - [ -0.0000707500000000, -0.0003995800000000, -0.0000886500000000 ] - [ -0.0010769100000000, -0.0003050100000000, 0.0006269100000000 ] - [ -0.0008396900000000, -0.0002022800000000, -0.0001754400000000 ] - [ 0.0003395200000000, 0.0011030300000000, -0.0002087900000000 ] - [ 0.0003389800000000, 0.0009818600000000, 0.0004576300000000 ] - [ -0.0001217000000000, -0.0003808800000000, 0.0001430500000000 ] - [ -0.0001380300000000, -0.0001533600000000, 0.0001192300000000 ] - [ 0.0003826600000000, -0.0008535000000000, -0.0001432600000000 ] - [ 0.0001438900000000, -0.0003790300000000, 0.0001855300000000 ] - [ 0.0171827700000000, 0.0885429000000000, 0.0429711500000000 ] - [ -0.0002468900000000, 0.0006956400000000, 0.0001353700000000 ] - [ 0.0023061000000000, -0.0007027700000000, -0.0017029100000000 ] - [ 0.0001707700000000, -0.0000832500000000, 0.0004693800000000 ] - [ -0.0002770900000000, -0.0001721800000000, -0.0002666900000000 ] - [ -0.0003556500000000, -0.0004562200000000, 0.0010970900000000 ] - [ 0.0001929900000000, -0.0005687600000000, 0.0000144800000000 ] - [ 0.0003088900000000, -0.0006007400000000, 0.0003000500000000 ] - [ -0.0001347500000000, 0.0002564600000000, -0.0001716300000000 ] - [ -0.0008630300000000, 0.0004047400000000, 0.0000290500000000 ] - [ -0.0003908100000000, 0.0002628100000000, 0.0006202700000000 ] - [ 0.0000261900000000, 0.0005071700000000, -0.0002171500000000 ] - [ 0.0003063900000000, -0.0005850400000000, -0.0003280700000000 ] - [ 0.0002227400000000, -0.0005851400000000, -0.0001153100000000 ] - [ -0.0002723700000000, -0.0000991300000000, -0.0005480300000000 ] - [ -0.0003103800000000, -0.0000975300000000, 0.0000933500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012943700000000, -0.0016108200000000, 0.0048346900000000 ] - [ 0.0104018400000000, -0.0083141100000000, -0.0134709900000000 ] - [ 0.0001052200000000, -0.0003811100000000, 0.0009422100000000 ] - [ 0.0002102600000000, 0.0004974300000000, -0.0008724900000000 ] - [ 0.0002023700000000, 0.0003207500000000, -0.0042310300000000 ] - [ -0.0087631400000000, -0.0047679700000000, 0.0025867200000000 ] - [ -0.0000585900000000, 0.0000467600000000, -0.0010984900000000 ] - [ -0.0002593800000000, 0.0001701600000000, 0.0009798600000000 ] - [ -0.0002353900000000, -0.0006303700000000, -0.0012217900000000 ] - [ 0.0011654300000000, 0.0004619100000000, 0.0024289000000000 ] - [ 0.0001947700000000, 0.0004722300000000, -0.0008137800000000 ] - [ -0.0001611100000000, -0.0012987000000000, 0.0009235200000000 ] - [ -0.0003549500000000, 0.0005095800000000, 0.0004758100000000 ] - [ -0.0004130600000000, -0.0002129700000000, -0.0004524600000000 ] - [ 0.0017356400000000, -0.0013692000000000, 0.0013468600000000 ] - [ -0.0012749800000000, 0.0018488400000000, -0.0022551800000000 ] - [ 0.0032841100000000, -0.0000446800000000, -0.0122077000000000 ] - [ 0.1134052200000000, 0.0389056600000000, 0.3081434500000000 ] - [ -0.0029858800000000, 0.0018716800000000, -0.0083917800000000 ] - [ -0.0017367700000000, -0.0024931100000000, 0.0093502700000000 ] - [ 0.0007081700000000, -0.0002455900000000, -0.0025108700000000 ] - [ 0.0010971600000000, 0.0008239900000000, 0.0013862800000000 ] - [ -0.0007277700000000, 0.0003368700000000, -0.0013780100000000 ] - [ -0.0005387300000000, 0.0000326700000000, -0.0004748800000000 ] - [ 0.0053818500000000, 0.0053278800000000, 0.0043568500000000 ] - [ -0.0036282700000000, -0.0039465300000000, -0.0062563200000000 ] - [ -0.0068540700000000, 0.0006744300000000, 0.0031694700000000 ] - [ 0.0022562800000000, -0.0003983800000000, -0.0042235800000000 ] - [ -0.0006415900000000, -0.0000808700000000, 0.0011652800000000 ] - [ -0.0007441500000000, 0.0001708700000000, 0.0006364700000000 ] - [ 0.0005181300000000, -0.0005157700000000, 0.0012586400000000 ] - [ 0.0005529700000000, 0.0004857300000000, 0.0006306900000000 ] - [ -0.0023165100000000, 0.0010974300000000, 0.0043647000000000 ] - [ 0.0091605400000000, 0.0176453200000000, 0.0175553200000000 ] - [ 0.0029734300000000, -0.0013401700000000, 0.0047766400000000 ] - [ -0.0018111600000000, 0.0021016300000000, -0.0028699400000000 ] - [ -0.0000381100000000, 0.0000667600000000, 0.0006419600000000 ] - [ -0.0003307600000000, -0.0002115200000000, -0.0003801300000000 ] - [ 0.0000538100000000, -0.0000570000000000, 0.0004935400000000 ] - [ 0.0001022600000000, 0.0000314900000000, -0.0000009500000000 ] - [ -0.0046920700000000, -0.0038439000000000, 0.0007961600000000 ] - [ 0.0017318700000000, 0.0022326900000000, 0.0027908300000000 ] - [ 0.0013298400000000, -0.0003797500000000, -0.0001934100000000 ] - [ 0.0001464100000000, 0.0001545400000000, 0.0012453100000000 ] - [ 0.0000685700000000, 0.0002453200000000, -0.0004185300000000 ] - [ 0.0001621600000000, -0.0001331200000000, -0.0000295200000000 ] - [ 0.0000326100000000, 0.0001803600000000, -0.0004653200000000 ] - [ -0.0001486600000000, -0.0003671000000000, -0.0000116800000000 ] - [ -0.0023097200000000, 0.0006788700000000, 0.0023833300000000 ] - [ 0.0220926200000000, 0.0047156600000000, 0.0059003200000000 ] - [ 0.0022242400000000, -0.0007955900000000, 0.0014309700000000 ] - [ 0.0019566200000000, 0.0010268100000000, -0.0017543000000000 ] - [ -0.0007438400000000, -0.0001070700000000, 0.0005668600000000 ] - [ -0.0007234200000000, -0.0007444500000000, -0.0006203800000000 ] - [ 0.0007399800000000, 0.0000936900000000, 0.0001699600000000 ] - [ 0.0006315400000000, 0.0002131200000000, -0.0001262600000000 ] - [ -0.0036949500000000, -0.0032424100000000, -0.0010730900000000 ] - [ 0.0020173000000000, 0.0011916300000000, 0.0023926800000000 ] - [ 0.0075858400000000, 0.0009332500000000, -0.0005991000000000 ] - [ -0.0025720300000000, -0.0001317800000000, 0.0012005000000000 ] - [ 0.0007022600000000, 0.0002020300000000, -0.0001466300000000 ] - [ 0.0006461200000000, 0.0002655400000000, 0.0001401900000000 ] - [ -0.0005658900000000, 0.0000578300000000, -0.0001480500000000 ] - [ -0.0006748500000000, -0.0004116300000000, 0.0001245100000000 ] - [ -0.0023840100000000, 0.0003764900000000, 0.0093141300000000 ] - [ 0.0058891100000000, 0.0016476100000000, 0.0467798000000000 ] - [ 0.0036054000000000, -0.0041988000000000, 0.0065109900000000 ] - [ -0.0017234900000000, 0.0005384300000000, -0.0024776100000000 ] - [ 0.0001741200000000, -0.0004471900000000, 0.0007797800000000 ] - [ -0.0001271900000000, -0.0001002800000000, -0.0013894800000000 ] - [ -0.0001952000000000, 0.0001295600000000, 0.0002699200000000 ] - [ -0.0002219800000000, 0.0002771400000000, -0.0003519600000000 ] - [ -0.0012723400000000, -0.0017940800000000, 0.0002327300000000 ] - [ 0.0006115000000000, 0.0008855600000000, 0.0007498400000000 ] - [ 0.0017843700000000, 0.0003661700000000, 0.0004040000000000 ] - [ 0.0008140500000000, 0.0005100000000000, 0.0010148200000000 ] - [ -0.0001477600000000, 0.0003291100000000, -0.0002800200000000 ] - [ -0.0000899600000000, 0.0002393600000000, 0.0003403400000000 ] - [ -0.0000667700000000, -0.0000379700000000, -0.0004469000000000 ] - [ 0.0004392800000000, -0.0005951600000000, 0.0003651200000000 ] - [ -0.1585784800000000, -0.0451636700000000, -0.3896421100000000 ] - [ 0.0015634500000000, -0.0005555900000000, 0.0083159900000000 ] - [ 0.0029426800000000, -0.0013234200000000, -0.0068716200000000 ] - [ -0.0016396500000000, 0.0008830500000000, 0.0055648000000000 ] - [ -0.0004232900000000, 0.0006654000000000, 0.0008985500000000 ] - [ -0.0002404800000000, -0.0006901200000000, -0.0004806500000000 ] - [ 0.0003283000000000, -0.0003852400000000, 0.0003672400000000 ] - [ 0.0001897400000000, -0.0001022500000000, 0.0000592700000000 ] - [ 0.0017676700000000, 0.0005645500000000, 0.0038023700000000 ] - [ -0.0014315900000000, 0.0003814700000000, -0.0047255200000000 ] - [ -0.0012345500000000, 0.0002247600000000, 0.0029400800000000 ] - [ 0.0026752700000000, -0.0006327800000000, -0.0041117300000000 ] - [ 0.0002808300000000, -0.0002850200000000, -0.0002184500000000 ] - [ 0.0003573300000000, -0.0000738500000000, -0.0002209900000000 ] - [ -0.0003200100000000, 0.0004950100000000, -0.0001906300000000 ] - [ -0.0001984000000000, -0.0001439800000000, -0.0001952400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0017016600000000, 0.0021562300000000, -0.0056110200000000 ] - [ -0.0103660500000000, 0.0082501500000000, 0.0133656200000000 ] - [ -0.0001087800000000, 0.0003704300000000, -0.0008096500000000 ] - [ -0.0002108100000000, -0.0004988200000000, 0.0010235700000000 ] - [ -0.0001989800000000, -0.0003194700000000, 0.0043737900000000 ] - [ 0.0087920700000000, 0.0048006300000000, -0.0024360100000000 ] - [ 0.0000588600000000, -0.0000492100000000, 0.0009514800000000 ] - [ 0.0002614200000000, -0.0001777400000000, -0.0011243900000000 ] - [ 0.0006048300000000, 0.0006389800000000, 0.0012216800000000 ] - [ -0.0008259800000000, -0.0004823800000000, -0.0024115500000000 ] - [ -0.0005628700000000, -0.0004799800000000, 0.0008148600000000 ] - [ -0.0002010800000000, 0.0012975600000000, -0.0009235600000000 ] - [ -0.0000073100000000, -0.0005137700000000, -0.0004816500000000 ] - [ 0.0000496100000000, 0.0002103100000000, 0.0004563600000000 ] - [ -0.0013437900000000, 0.0013432100000000, -0.0013838000000000 ] - [ 0.0016244100000000, -0.0018403700000000, 0.0022579600000000 ] - [ -0.0020078700000000, 0.0001039000000000, 0.0140744300000000 ] - [ -0.1019430700000000, -0.0351714500000000, -0.2880441700000000 ] - [ 0.0017108300000000, -0.0019303400000000, 0.0102861400000000 ] - [ 0.0004152500000000, 0.0025145400000000, -0.0075154800000000 ] - [ 0.0005989200000000, 0.0001965700000000, 0.0006616100000000 ] - [ 0.0002232000000000, -0.0008942900000000, -0.0031929700000000 ] - [ -0.0005822300000000, -0.0002912500000000, -0.0004647100000000 ] - [ -0.0007728300000000, 0.0000117500000000, -0.0013624600000000 ] - [ -0.0067051900000000, -0.0053665900000000, -0.0062250800000000 ] - [ 0.0023095600000000, 0.0039141900000000, 0.0044297700000000 ] - [ 0.0081855600000000, -0.0006117200000000, -0.0050403100000000 ] - [ -0.0009298800000000, 0.0004482500000000, 0.0024103300000000 ] - [ -0.0006699500000000, 0.0001232600000000, 0.0006685000000000 ] - [ -0.0005676200000000, -0.0001230200000000, 0.0012073400000000 ] - [ 0.0007939400000000, 0.0004609400000000, 0.0005728700000000 ] - [ 0.0007577400000000, -0.0005372400000000, 0.0012192700000000 ] - [ 0.0021396800000000, -0.0009853000000000, -0.0048363200000000 ] - [ -0.0091451500000000, -0.0172178000000000, -0.0179522400000000 ] - [ -0.0027984700000000, 0.0012193900000000, -0.0052638300000000 ] - [ 0.0020307100000000, -0.0022635100000000, 0.0023870000000000 ] - [ -0.0001571600000000, -0.0001846800000000, -0.0001861400000000 ] - [ 0.0001334100000000, 0.0001028300000000, 0.0008304700000000 ] - [ 0.0001419100000000, 0.0001780200000000, -0.0000393300000000 ] - [ 0.0000943900000000, 0.0000923800000000, 0.0004540100000000 ] - [ 0.0049193600000000, 0.0037310600000000, -0.0003312100000000 ] - [ -0.0015375400000000, -0.0023692200000000, -0.0023572700000000 ] - [ -0.0015342100000000, 0.0004941100000000, 0.0006552900000000 ] - [ -0.0003458900000000, -0.0000311100000000, -0.0008024200000000 ] - [ 0.0001272500000000, -0.0001198500000000, -0.0000337300000000 ] - [ 0.0000334900000000, 0.0002547600000000, -0.0004264000000000 ] - [ -0.0002284700000000, -0.0002978900000000, 0.0000115000000000 ] - [ -0.0000465600000000, 0.0002458000000000, -0.0004452100000000 ] - [ 0.0009873700000000, -0.0002249900000000, -0.0024129300000000 ] - [ -0.0233921500000000, -0.0042063000000000, -0.0061252900000000 ] - [ -0.0009041900000000, 0.0003386500000000, -0.0014646000000000 ] - [ -0.0006117300000000, -0.0014980800000000, 0.0017312800000000 ] - [ -0.0005988000000000, -0.0003515300000000, -0.0005366200000000 ] - [ -0.0006254800000000, 0.0002910300000000, 0.0006415500000000 ] - [ 0.0006041000000000, 0.0003677000000000, -0.0001433800000000 ] - [ 0.0007129800000000, 0.0002481400000000, 0.0001517300000000 ] - [ 0.0050673300000000, 0.0027946100000000, 0.0011157400000000 ] - [ -0.0006666500000000, -0.0016502100000000, -0.0023701700000000 ] - [ -0.0089785700000000, -0.0004881900000000, 0.0006494800000000 ] - [ 0.0012141300000000, 0.0005898500000000, -0.0011807700000000 ] - [ 0.0006442000000000, 0.0002603200000000, 0.0001208000000000 ] - [ 0.0006979900000000, 0.0001939900000000, -0.0001695500000000 ] - [ -0.0007798100000000, -0.0005175300000000, 0.0001241500000000 ] - [ -0.0006703700000000, -0.0000467500000000, -0.0001556000000000 ] - [ 0.0027205100000000, 0.0001787400000000, -0.0093154200000000 ] - [ -0.0054482900000000, -0.0012556500000000, -0.0453888900000000 ] - [ -0.0039669900000000, 0.0036713500000000, -0.0064968100000000 ] - [ 0.0013912000000000, -0.0011320200000000, 0.0025355600000000 ] - [ 0.0001530300000000, -0.0001399400000000, -0.0008463500000000 ] - [ 0.0004478800000000, -0.0004582200000000, 0.0013099500000000 ] - [ -0.0001301500000000, 0.0004561000000000, -0.0003394500000000 ] - [ -0.0001023500000000, 0.0003072600000000, 0.0002826700000000 ] - [ 0.0009462700000000, 0.0012111300000000, -0.0002976800000000 ] - [ -0.0009326700000000, -0.0014694800000000, -0.0008243500000000 ] - [ -0.0014693100000000, 0.0002116300000000, -0.0004716400000000 ] - [ -0.0004972500000000, 0.0000670800000000, -0.0010997000000000 ] - [ -0.0001778900000000, 0.0002568100000000, 0.0003487700000000 ] - [ -0.0002348200000000, 0.0003446800000000, -0.0002731200000000 ] - [ 0.0003909700000000, -0.0005419500000000, 0.0005177200000000 ] - [ -0.0001124000000000, 0.0000099000000000, -0.0003002800000000 ] - [ 0.1478558000000000, 0.0404653800000000, 0.3705286200000000 ] - [ -0.0021408700000000, 0.0002097300000000, -0.0087862600000000 ] - [ -0.0023603300000000, 0.0016574200000000, 0.0064475400000000 ] - [ 0.0022190900000000, -0.0005336400000000, -0.0060388500000000 ] - [ -0.0001539200000000, -0.0003180300000000, -0.0004406500000000 ] - [ -0.0003355000000000, 0.0010394700000000, 0.0009207200000000 ] - [ 0.0002496700000000, 0.0000402900000000, 0.0000885900000000 ] - [ 0.0003873200000000, -0.0002451700000000, 0.0003913700000000 ] - [ -0.0011916000000000, -0.0002190000000000, -0.0033593200000000 ] - [ 0.0020162000000000, -0.0000386900000000, 0.0051964700000000 ] - [ 0.0006561100000000, -0.0005736600000000, -0.0024978000000000 ] - [ -0.0032689600000000, 0.0002818400000000, 0.0045899400000000 ] - [ 0.0002964500000000, -0.0000611700000000, -0.0002317900000000 ] - [ 0.0002211200000000, -0.0002736400000000, -0.0002353700000000 ] - [ -0.0002568100000000, -0.0001461000000000, -0.0002586400000000 ] - [ -0.0003788400000000, 0.0004946000000000, -0.0002642900000000 ]