# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f46eae01-8c0d-4b8e-a971-e828f1ae2e80/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 Tb3CuGeS7 / P6_3 (173) / materials id 557517](https://mdr.nims.go.jp/datasets/b838a6a6-24f0-415c-817a-b40e65be4f3b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.790194740000000, -0.000000040000000, 0.000000000000000 ] # a - [ -4.895097340000000, 8.478557380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.674274010000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.226484480000000, 0.356808240000000, 0.748650890000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.643191760000000, 0.869676220000000, 0.748650890000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.356808240000000, 0.130323780000000, 0.248650890000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.130323780000000, 0.773515520000000, 0.748650890000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.869676220000000, 0.226484480000000, 0.248650890000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.773515520000000, 0.643191760000000, 0.248650890000000 ] mass: 158.925350 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711582490000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211582490000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.830074300000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.330074300000000 ] mass: 72.640000 - symbol: S # 11 coordinates: [ 0.517432290000000, 0.420780950000000, 0.991956010000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945881580000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.741256870000000, 0.903885010000000, 0.226313640000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.420780950000000, 0.903348660000000, 0.491956010000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.482567710000000, 0.579219050000000, 0.491956010000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.903885010000000, 0.162628150000000, 0.726313640000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.096651340000000, 0.517432290000000, 0.491956010000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.837371850000000, 0.741256870000000, 0.726313640000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.096114990000000, 0.837371850000000, 0.226313640000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.579219050000000, 0.096651340000000, 0.991956010000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.162628150000000, 0.258743130000000, 0.226313640000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445881580000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.903348660000000, 0.482567710000000, 0.991956010000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.258743130000000, 0.096114990000000, 0.726313640000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.102143014405339, 0.058972296312413, 0.000000000000000 ] # a* - [ 0.000000000481889, 0.117944593347659, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176233998964037 ] # c*unit_cell: lattice: - [ 9.790194740000000, -0.000000040000000, 0.000000000000000 ] # a - [ -4.895097340000000, 8.478557380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.674274010000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.226484480000000, 0.356808240000000, 0.748650890000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.643191760000000, 0.869676220000000, 0.748650890000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.356808240000000, 0.130323780000000, 0.248650890000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.130323780000000, 0.773515520000000, 0.748650890000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.869676220000000, 0.226484480000000, 0.248650890000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.773515520000000, 0.643191760000000, 0.248650890000000 ] mass: 158.925350 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711582490000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211582490000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.830074300000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.330074300000000 ] mass: 72.640000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.517432290000000, 0.420780950000000, 0.991956010000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945881580000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.741256870000000, 0.903885010000000, 0.226313640000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.420780950000000, 0.903348660000000, 0.491956010000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.482567710000000, 0.579219050000000, 0.491956010000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.903885010000000, 0.162628150000000, 0.726313640000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.096651340000000, 0.517432290000000, 0.491956010000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.837371850000000, 0.741256870000000, 0.726313640000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.096114990000000, 0.837371850000000, 0.226313640000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.579219050000000, 0.096651340000000, 0.991956010000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.162628150000000, 0.258743130000000, 0.226313640000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445881580000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.903348660000000, 0.482567710000000, 0.991956010000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.258743130000000, 0.096114990000000, 0.726313640000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.790194740000000, -0.000000040000000, 0.000000000000000 ] # a - [ -4.895097340000000, 8.478557380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.348548020000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.226484480000000, 0.356808240000000, 0.374325445000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.226484480000000, 0.356808240000000, 0.874325445000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.643191760000000, 0.869676220000000, 0.374325445000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.643191760000000, 0.869676220000000, 0.874325445000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.356808240000000, 0.130323780000000, 0.124325445000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.356808240000000, 0.130323780000000, 0.624325445000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.130323780000000, 0.773515520000000, 0.374325445000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.130323780000000, 0.773515520000000, 0.874325445000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.869676220000000, 0.226484480000000, 0.124325445000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.869676220000000, 0.226484480000000, 0.624325445000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.773515520000000, 0.643191760000000, 0.124325445000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.773515520000000, 0.643191760000000, 0.624325445000000 ] mass: 158.925350 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355791245000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855791245000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.105791245000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605791245000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.415037150000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.915037150000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.165037150000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.665037150000000 ] mass: 72.640000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.517432290000000, 0.420780950000000, 0.495978005000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.517432290000000, 0.420780950000000, 0.995978005000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472940790000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972940790000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.741256870000000, 0.903885010000000, 0.113156820000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.741256870000000, 0.903885010000000, 0.613156820000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.420780950000000, 0.903348660000000, 0.245978005000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.420780950000000, 0.903348660000000, 0.745978005000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.482567710000000, 0.579219050000000, 0.245978005000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.482567710000000, 0.579219050000000, 0.745978005000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.903885010000000, 0.162628150000000, 0.363156820000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.903885010000000, 0.162628150000000, 0.863156820000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.096651340000000, 0.517432290000000, 0.245978005000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.096651340000000, 0.517432290000000, 0.745978005000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.837371850000000, 0.741256870000000, 0.363156820000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.837371850000000, 0.741256870000000, 0.863156820000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.096114990000000, 0.837371850000000, 0.113156820000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.096114990000000, 0.837371850000000, 0.613156820000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.579219050000000, 0.096651340000000, 0.495978005000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.579219050000000, 0.096651340000000, 0.995978005000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.162628150000000, 0.258743130000000, 0.113156820000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.162628150000000, 0.258743130000000, 0.613156820000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222940790000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722940790000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.903348660000000, 0.482567710000000, 0.495978005000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.903348660000000, 0.482567710000000, 0.995978005000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.258743130000000, 0.096114990000000, 0.363156820000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.258743130000000, 0.096114990000000, 0.863156820000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Tb) - [ 3.407126510000000, 0.160909870000000, 0.358248570000000 ] - [ 0.036800740000000, 4.858077580000000, -0.523076610000000 ] - [ 0.189687140000000, -0.007431160000000, 3.633120240000000 ]- # 2 (Tb) - [ 4.580951017832503, 0.640907155446331, 0.273873347937993 ] - [ 0.516798025920331, 3.684253072167496, 0.571790667475290 ] - [ -0.088407996755771, 0.167989462146481, 3.633120240000000 ]- # 3 (Tb) - [ 4.580951017832503, 0.640907155446331, -0.273873347937993 ] - [ 0.516798025920331, 3.684253072167496, -0.571790667475290 ] - [ 0.088407996755771, -0.167989462146481, 3.633120240000000 ]- # 4 (Tb) - [ 4.409728607065593, -0.615653331730944, -0.632121917937993 ] - [ -0.739762459321153, 3.855475482934408, -0.048714057475290 ] - [ -0.101279143244229, -0.160558302146481, 3.633120240000000 ]- # 5 (Tb) - [ 4.409728607065593, -0.615653331730944, 0.632121917937993 ] - [ -0.739762459321153, 3.855475482934408, 0.048714057475290 ] - [ 0.101279143244229, 0.160558302146481, 3.633120240000000 ]- # 6 (Tb) - [ 3.407126510000001, 0.160909870000000, -0.358248570000000 ] - [ 0.036800740000000, 4.858077580000000, 0.523076610000000 ] - [ -0.189687140000000, 0.007431160000000, 3.633120240000000 ]- # 7 (Cu) - [ 0.131456420000000, 0.030460330000000, 0.000000000000000 ] - [ -0.030460330000000, 0.131456420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.487141750000000 ]- # 8 (Cu) - [ 0.131456419952703, 0.030460330024163, 0.000000000000000 ] - [ -0.030460329975837, 0.131456420047297, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.487141750000000 ]- # 9 (Ge) - [ 2.797125770000000, -0.186136200000000, 0.000000000000000 ] - [ 0.186136200000000, 2.797125770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.296426760000000 ]- # 10 (Ge) - [ 2.797125770289022, -0.186136200147652, 0.000000000000000 ] - [ 0.186136199852348, 2.797125769710977, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.296426760000000 ]- # 11 (S) - [ -2.497497250000000, -0.108604470000000, -0.236363960000000 ] - [ -0.184247330000000, -2.117855580000000, -0.132634290000000 ] - [ -0.312052720000000, -0.102833360000000, -1.632724650000000 ]- # 12 (S) - [ -1.926329650000000, 0.086415590000000, 0.000000000000000 ] - [ -0.086415590000000, -1.926329650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.324197880000000 ]- # 13 (S) - [ -1.679066470000000, 0.371732250000000, -0.159705120000000 ] - [ 0.525310720000000, -2.638953150000000, -0.001099250000000 ] - [ -0.120435680000000, -0.109294900000000, -2.486852460000000 ]- # 14 (S) - [ -2.339574546730727, 0.275424045545583, -0.233046644537909 ] - [ 0.199781185069569, -2.275778283269273, 0.138380048663273 ] - [ -0.245082662189198, 0.218828903117101, -1.632724650000000 ]- # 15 (S) - [ -2.497497250000000, -0.108604470000000, 0.236363960000000 ] - [ -0.184247330000000, -2.117855580000000, 0.132634290000000 ] - [ 0.312052720000000, 0.102833360000000, -1.632724650000000 ]- # 16 (S) - [ -2.010550479727645, -0.716693103116186, -0.080804538350206 ] - [ -0.563114631639944, -2.307469140272355, 0.137759065917069 ] - [ -0.154869999881204, 0.049652908541984, -2.486852460000000 ]- # 17 (S) - [ -2.085957448331381, -0.053355285390306, -0.003317315462091 ] - [ -0.128998145033122, -2.529395381668619, -0.271014338663273 ] - [ -0.066970057810802, -0.321662263117101, -1.632724650000000 ]- # 18 (S) - [ -2.787412480146255, 0.114593147572878, -0.078900581649793 ] - [ 0.268171616793993, -1.530607139853744, -0.138858315917069 ] - [ 0.034434319881204, -0.158947808541984, -2.486852460000000 ]- # 19 (S) - [ -2.010550479727645, -0.716693103116186, 0.080804538350206 ] - [ -0.563114631639944, -2.307469140272355, -0.137759065917069 ] - [ 0.154869999881204, -0.049652908541984, -2.486852460000000 ]- # 20 (S) - [ -2.339574546730727, 0.275424045545583, 0.233046644537909 ] - [ 0.199781185069569, -2.275778283269273, -0.138380048663273 ] - [ 0.245082662189198, -0.218828903117101, -1.632724650000000 ]- # 21 (S) - [ -2.787412480146255, 0.114593147572878, 0.078900581649793 ] - [ 0.268171616793993, -1.530607139853744, 0.138858315917069 ] - [ -0.034434319881204, 0.158947808541984, -2.486852460000000 ]- # 22 (S) - [ -1.926329650134181, 0.086415590068549, 0.000000000000000 ] - [ -0.086415589931451, -1.926329649865819, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.324197880000000 ]- # 23 (S) - [ -2.085957448331381, -0.053355285390306, 0.003317315462091 ] - [ -0.128998145033122, -2.529395381668619, 0.271014338663273 ] - [ 0.066970057810802, 0.321662263117101, -1.632724650000000 ]- # 24 (S) - [ -1.679066470000000, 0.371732250000000, 0.159705120000000 ] - [ 0.525310720000000, -2.638953150000000, 0.001099250000000 ] - [ 0.120435680000000, 0.109294900000000, -2.486852460000000 ]dielectric_constant: - [ 8.590755220000000, 0.000032170000000, 0.000000000000000 ] - [ -0.000032180000000, 8.590755209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.293845689999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000408572, 0.0000000000000000 ] forces: - [ -0.0704614000000000, -0.0033071800000000, -0.0015207300000000 ] - [ 0.0011849500000000, -0.0002793700000000, -0.0001590000000000 ] - [ 0.0018840400000000, 0.0066552100000000, 0.0014634600000000 ] - [ -0.0004010700000000, 0.0000878700000000, -0.0001170000000000 ] - [ 0.0013517500000000, -0.0019909100000000, -0.0053460700000000 ] - [ -0.0007188300000000, -0.0028405100000000, 0.0046804200000000 ] - [ 0.0018785500000000, -0.0066469800000000, -0.0012500700000000 ] - [ -0.0001305400000000, -0.0002381400000000, 0.0003999600000000 ] - [ 0.0022318900000000, 0.0011288200000000, 0.0057993700000000 ] - [ 0.0026585000000000, 0.0012191400000000, -0.0053514500000000 ] - [ 0.0009628400000000, 0.0007089200000000, -0.0001433300000000 ] - [ 0.0009776300000000, 0.0032366700000000, 0.0016721200000000 ] - [ -0.0028317200000000, 0.0026217100000000, -0.0011338800000000 ] - [ 0.0000250300000000, 0.0000484700000000, -0.0004237400000000 ] - [ 0.0002218800000000, -0.0000107500000000, -0.0003825600000000 ] - [ -0.0002409200000000, 0.0000746800000000, -0.0005802800000000 ] - [ 0.0095899400000000, -0.0020704400000000, -0.0028612400000000 ] - [ 0.0001158500000000, 0.0004812900000000, 0.0004277100000000 ] - [ -0.0118977900000000, -0.0035890900000000, 0.0004800300000000 ] - [ 0.0004427300000000, 0.0006359300000000, -0.0029602800000000 ] - [ 0.0033404200000000, 0.0023428500000000, 0.0030361100000000 ] - [ -0.0000509700000000, 0.0001509300000000, 0.0000936000000000 ] - [ 0.0017549800000000, -0.0016285900000000, 0.0015681700000000 ] - [ 0.0019916100000000, 0.0004917400000000, 0.0003412900000000 ] - [ -0.0001100800000000, -0.0014129800000000, -0.0010042900000000 ] - [ 0.0002131600000000, -0.0004252500000000, 0.0009364500000000 ] - [ 0.0017852400000000, 0.0006336700000000, 0.0001928200000000 ] - [ -0.0000516700000000, 0.0002964800000000, 0.0006151800000000 ] - [ 0.0136278900000000, 0.0089205100000000, -0.0081977700000000 ] - [ 0.0004309800000000, -0.0005104500000000, 0.0002219200000000 ] - [ 0.0153841600000000, 0.0098460900000000, 0.0016507900000000 ] - [ 0.0006321500000000, 0.0001872500000000, 0.0000833300000000 ] - [ 0.0139347400000000, -0.0029780100000000, 0.0066583500000000 ] - [ -0.0001617000000000, 0.0004091100000000, 0.0001829600000000 ] - [ 0.0005818500000000, -0.0003885000000000, 0.0000329900000000 ] - [ -0.0000356000000000, 0.0000423200000000, -0.0006397300000000 ] - [ -0.0007626000000000, 0.0009138500000000, 0.0005795600000000 ] - [ -0.0001457000000000, 0.0003833700000000, -0.0007768800000000 ] - [ -0.0032163400000000, 0.0012306000000000, 0.0004991300000000 ] - [ -0.0007477600000000, 0.0004323200000000, 0.0000058500000000 ] - [ 0.0042474200000000, -0.0001499200000000, 0.0000295000000000 ] - [ 0.0049974200000000, -0.0004957700000000, 0.0005596700000000 ] - [ -0.0024812100000000, 0.0004117800000000, 0.0010743000000000 ] - [ -0.0003242500000000, 0.0000190800000000, -0.0006380600000000 ] - [ -0.0040798300000000, -0.0003449200000000, 0.0001294000000000 ] - [ -0.0004600900000000, -0.0003856100000000, 0.0000653300000000 ] - [ 0.0123289100000000, -0.0133110900000000, -0.0000085300000000 ] - [ 0.0005335700000000, -0.0006062500000000, 0.0000151000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000408572, 0.0000000000000000 ] forces: - [ 0.0715450500000000, 0.0037393200000000, 0.0021059200000000 ] - [ -0.0002543000000000, 0.0003236200000000, 0.0004378300000000 ] - [ -0.0024475200000000, -0.0059090000000000, -0.0011778700000000 ] - [ -0.0001220900000000, 0.0007040400000000, 0.0004166500000000 ] - [ -0.0008267700000000, 0.0011795000000000, 0.0055991700000000 ] - [ 0.0012149100000000, 0.0020323300000000, -0.0043538100000000 ] - [ -0.0022633100000000, 0.0058074200000000, 0.0015462700000000 ] - [ -0.0002858300000000, -0.0006035100000000, -0.0001060200000000 ] - [ -0.0018163700000000, -0.0002903700000000, -0.0055449300000000 ] - [ -0.0022311800000000, -0.0003862000000000, 0.0057188700000000 ] - [ -0.0019201700000000, -0.0007617100000000, 0.0004369800000000 ] - [ -0.0019054900000000, -0.0032764100000000, -0.0013500200000000 ] - [ 0.0028608100000000, -0.0026134500000000, 0.0003621200000000 ] - [ -0.0000115500000000, -0.0000821900000000, -0.0003517500000000 ] - [ -0.0002350500000000, 0.0000526200000000, -0.0003973300000000 ] - [ 0.0002333300000000, -0.0000276100000000, -0.0001888600000000 ] - [ -0.0095299200000000, 0.0020482900000000, 0.0020906100000000 ] - [ -0.0001174000000000, -0.0004791300000000, -0.0012106400000000 ] - [ 0.0119267000000000, 0.0035732400000000, -0.0012378700000000 ] - [ -0.0004552800000000, -0.0006319400000000, 0.0021155300000000 ] - [ -0.0025034100000000, -0.0017523500000000, -0.0026595700000000 ] - [ 0.0003939500000000, 0.0003180500000000, 0.0000519600000000 ] - [ -0.0017531200000000, 0.0016552000000000, -0.0008348400000000 ] - [ -0.0019945800000000, -0.0004976800000000, 0.0003781800000000 ] - [ 0.0000930800000000, 0.0021544600000000, 0.0008429700000000 ] - [ -0.0002346200000000, 0.0011541200000000, -0.0011136200000000 ] - [ -0.0012209100000000, -0.0006978700000000, -0.0000465700000000 ] - [ 0.0006248700000000, -0.0003429900000000, -0.0004504800000000 ] - [ -0.0137697200000000, -0.0090936200000000, 0.0081384400000000 ] - [ -0.0007558000000000, 0.0000417900000000, -0.0000792600000000 ] - [ -0.0154848900000000, -0.0100954300000000, -0.0018883200000000 ] - [ -0.0000235600000000, 0.0001998400000000, -0.0002378100000000 ] - [ -0.0146247600000000, 0.0037973200000000, -0.0068232200000000 ] - [ -0.0000865800000000, 0.0001190100000000, -0.0000263400000000 ] - [ -0.0012305900000000, 0.0007607200000000, -0.0001846000000000 ] - [ -0.0006095400000000, 0.0003208500000000, 0.0004734600000000 ] - [ 0.0001448400000000, -0.0012905100000000, -0.0007342700000000 ] - [ -0.0004789700000000, -0.0007763400000000, 0.0006172700000000 ] - [ 0.0026331800000000, -0.0011641500000000, -0.0003610600000000 ] - [ 0.0001733400000000, -0.0003767700000000, 0.0001484100000000 ] - [ -0.0036041100000000, -0.0002061400000000, -0.0001641900000000 ] - [ -0.0043607600000000, 0.0001361200000000, -0.0007217300000000 ] - [ 0.0024792100000000, -0.0004088000000000, -0.0003505600000000 ] - [ 0.0003168000000000, -0.0000169400000000, 0.0013354600000000 ] - [ 0.0043865700000000, -0.0001839200000000, 0.0000101300000000 ] - [ 0.0007021100000000, -0.0001441100000000, 0.0000892100000000 ] - [ -0.0120642800000000, 0.0121124300000000, -0.0001461600000000 ] - [ -0.0005063300000000, -0.0001211500000000, -0.0001737500000000 ]- atom: 1 displacement: [ -0.0049999999650037, 0.0086602540580495, 0.0000000000000000 ] forces: - [ 0.0326777400000000, -0.0773625300000000, 0.0092186500000000 ] - [ -0.0001550800000000, -0.0016543400000000, -0.0004721000000000 ] - [ 0.0049039000000000, 0.0057734000000000, -0.0008953100000000 ] - [ 0.0012243300000000, 0.0013403200000000, 0.0004073800000000 ] - [ -0.0030406600000000, 0.0005207300000000, 0.0074151000000000 ] - [ -0.0022824800000000, 0.0004840100000000, -0.0058127300000000 ] - [ -0.0074327700000000, 0.0112694700000000, 0.0002545100000000 ] - [ -0.0017678700000000, 0.0000942100000000, 0.0001444000000000 ] - [ 0.0007453700000000, -0.0028890900000000, 0.0003959600000000 ] - [ 0.0010786100000000, -0.0010329100000000, 0.0005021700000000 ] - [ 0.0016274600000000, 0.0012416800000000, -0.0000580200000000 ] - [ -0.0005545300000000, -0.0000299800000000, -0.0007432100000000 ] - [ 0.0032841600000000, 0.0075122200000000, 0.0009296000000000 ] - [ 0.0000054400000000, 0.0000465200000000, -0.0004783100000000 ] - [ -0.0000633100000000, 0.0002397000000000, 0.0006309100000000 ] - [ 0.0001581400000000, 0.0004280100000000, -0.0013869600000000 ] - [ -0.0035772800000000, -0.0009699800000000, -0.0015044800000000 ] - [ -0.0000120100000000, -0.0005457900000000, -0.0005740100000000 ] - [ 0.0029242300000000, 0.0086222200000000, -0.0066579000000000 ] - [ 0.0001557000000000, -0.0021345700000000, 0.0101178700000000 ] - [ -0.0006499600000000, 0.0015494100000000, 0.0006853300000000 ] - [ -0.0000340200000000, 0.0007266800000000, -0.0001526300000000 ] - [ -0.0031053900000000, 0.0128103800000000, 0.0015639100000000 ] - [ -0.0004885800000000, -0.0009682500000000, 0.0016214000000000 ] - [ -0.0002013700000000, -0.0000160700000000, -0.0003076700000000 ] - [ -0.0005792700000000, -0.0001959500000000, -0.0001743800000000 ] - [ 0.0005569200000000, -0.0032906800000000, 0.0006898700000000 ] - [ 0.0007570200000000, -0.0014798500000000, -0.0019020600000000 ] - [ 0.0018075500000000, 0.0045095500000000, -0.0036339600000000 ] - [ -0.0009691100000000, 0.0006293500000000, -0.0008043800000000 ] - [ -0.0007378400000000, 0.0034511900000000, -0.0018981200000000 ] - [ -0.0000697800000000, -0.0001297100000000, -0.0001040000000000 ] - [ -0.0107289300000000, 0.0057582800000000, -0.0053048300000000 ] - [ 0.0001845800000000, 0.0013517400000000, -0.0006262200000000 ] - [ -0.0015067500000000, -0.0007951800000000, -0.0007816500000000 ] - [ -0.0005810100000000, 0.0001531300000000, 0.0002343700000000 ] - [ -0.0002473600000000, -0.0022299100000000, -0.0012775200000000 ] - [ -0.0002289200000000, -0.0014389700000000, 0.0012362100000000 ] - [ 0.0009620300000000, 0.0001967500000000, 0.0009642500000000 ] - [ 0.0000677300000000, -0.0003651700000000, -0.0004549600000000 ] - [ -0.0021199200000000, 0.0024698500000000, -0.0010730200000000 ] - [ -0.0014052900000000, 0.0038151900000000, -0.0019975300000000 ] - [ 0.0012710400000000, 0.0007995300000000, -0.0002385900000000 ] - [ 0.0000917000000000, 0.0002991800000000, 0.0010805800000000 ] - [ 0.0017972900000000, -0.0000061500000000, 0.0006620000000000 ] - [ 0.0007014200000000, 0.0005742500000000, -0.0002166200000000 ] - [ -0.0143979300000000, 0.0216627000000000, 0.0006049000000000 ] - [ -0.0000449400000000, -0.0007945600000000, 0.0001717900000000 ]- atom: 1 displacement: [ 0.0049999999650037, -0.0086602540580495, 0.0000000000000000 ] forces: - [ -0.0322488700000000, 0.0779066100000000, -0.0086605600000000 ] - [ 0.0010759400000000, 0.0015806800000000, 0.0007842800000000 ] - [ -0.0053167500000000, -0.0049239500000000, 0.0011736500000000 ] - [ -0.0016399700000000, -0.0005054800000000, -0.0000945600000000 ] - [ 0.0034771400000000, -0.0013542200000000, -0.0071985300000000 ] - [ 0.0027173900000000, -0.0012938100000000, 0.0061821100000000 ] - [ 0.0069423300000000, -0.0120811200000000, 0.0000114700000000 ] - [ 0.0012612400000000, -0.0008652900000000, 0.0001673400000000 ] - [ -0.0002166400000000, 0.0036466700000000, -0.0000729300000000 ] - [ -0.0005556000000000, 0.0018126700000000, -0.0002106100000000 ] - [ -0.0025646400000000, -0.0011914600000000, 0.0003622000000000 ] - [ -0.0003779400000000, 0.0000602200000000, 0.0010475400000000 ] - [ -0.0033599500000000, -0.0077844300000000, -0.0017094500000000 ] - [ 0.0000071300000000, -0.0000811300000000, -0.0002727000000000 ] - [ 0.0000503000000000, -0.0001947200000000, -0.0013953700000000 ] - [ -0.0001718200000000, -0.0003847500000000, 0.0006222400000000 ] - [ 0.0035706000000000, 0.0009858800000000, 0.0007552600000000 ] - [ 0.0000129400000000, 0.0005453200000000, -0.0002237200000000 ] - [ -0.0028962800000000, -0.0085790900000000, 0.0058201600000000 ] - [ -0.0001602600000000, 0.0021327400000000, -0.0108585400000000 ] - [ 0.0010253400000000, -0.0010998200000000, -0.0005336800000000 ] - [ 0.0003634000000000, -0.0002611400000000, 0.0003104300000000 ] - [ 0.0029934900000000, -0.0121108800000000, -0.0006316200000000 ] - [ 0.0004794700000000, 0.0009610700000000, -0.0009564700000000 ] - [ 0.0001739900000000, 0.0007348800000000, 0.0001359500000000 ] - [ 0.0005706900000000, 0.0009168400000000, 0.0000113700000000 ] - [ -0.0000028000000000, 0.0032387600000000, -0.0005262400000000 ] - [ -0.0001933300000000, 0.0014374000000000, 0.0020630300000000 ] - [ -0.0020670900000000, -0.0050032000000000, 0.0037632000000000 ] - [ 0.0006410500000000, -0.0010937400000000, 0.0009463600000000 ] - [ 0.0014660800000000, -0.0030932600000000, 0.0017403800000000 ] - [ 0.0007028800000000, 0.0004968700000000, -0.0000690200000000 ] - [ 0.0099593500000000, -0.0048961300000000, 0.0051267200000000 ] - [ -0.0004284500000000, -0.0008345000000000, 0.0007755500000000 ] - [ 0.0008811900000000, 0.0012092600000000, 0.0006175800000000 ] - [ -0.0000552600000000, 0.0002415200000000, -0.0004099900000000 ] - [ -0.0003652500000000, 0.0018627100000000, 0.0011286300000000 ] - [ -0.0004003900000000, 0.0010689800000000, -0.0014124300000000 ] - [ -0.0015559300000000, -0.0001600400000000, -0.0008182400000000 ] - [ -0.0006375500000000, 0.0004098500000000, 0.0006164900000000 ] - [ 0.0027783900000000, -0.0028411500000000, 0.0008459500000000 ] - [ 0.0020601800000000, -0.0041958400000000, 0.0018401700000000 ] - [ -0.0012777900000000, -0.0008021400000000, 0.0009024500000000 ] - [ -0.0000950600000000, -0.0002994100000000, -0.0004118500000000 ] - [ -0.0015084400000000, -0.0005068600000000, -0.0005079700000000 ] - [ -0.0004491700000000, -0.0010853000000000, 0.0003833800000000 ] - [ 0.0152866100000000, -0.0237790400000000, -0.0008148400000000 ] - [ 0.0000481000000000, 0.0000529800000000, -0.0003445300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0013804200000000, 0.0088520700000000, -0.0635720000000000 ] - [ 0.0001460300000000, -0.0011694500000000, 0.0083353800000000 ] - [ 0.0012877700000000, -0.0003429900000000, -0.0033116900000000 ] - [ -0.0002371800000000, 0.0006752500000000, 0.0019302200000000 ] - [ -0.0051252300000000, 0.0028659600000000, 0.0017358100000000 ] - [ 0.0059478900000000, -0.0036699900000000, 0.0014894300000000 ] - [ -0.0014896800000000, -0.0011728600000000, -0.0033116100000000 ] - [ -0.0002023100000000, -0.0000915400000000, 0.0019295800000000 ] - [ 0.0064031300000000, 0.0020258400000000, 0.0014982500000000 ] - [ -0.0068980700000000, -0.0018405600000000, 0.0017294600000000 ] - [ -0.0019769200000000, 0.0003959800000000, 0.0015379000000000 ] - [ -0.0001639400000000, 0.0006536200000000, 0.0015232100000000 ] - [ 0.0004728700000000, 0.0003173400000000, -0.0015474700000000 ] - [ -0.0000067400000000, -0.0001834200000000, 0.0003573500000000 ] - [ 0.0002419000000000, 0.0016785900000000, -0.0008864000000000 ] - [ -0.0002570900000000, -0.0020715300000000, -0.0015207200000000 ] - [ 0.0022313700000000, -0.0023794300000000, -0.0052322500000000 ] - [ -0.0004882500000000, 0.0005504700000000, 0.0012707100000000 ] - [ 0.0020906400000000, -0.0072555800000000, 0.0051709000000000 ] - [ -0.0001184800000000, 0.0027924800000000, 0.0030797000000000 ] - [ 0.0046232000000000, 0.0028706200000000, 0.0064097600000000 ] - [ 0.0008873200000000, -0.0001212300000000, -0.0005321700000000 ] - [ -0.0002617800000000, 0.0040472700000000, 0.0059157000000000 ] - [ -0.0001313900000000, 0.0009508200000000, -0.0008712000000000 ] - [ -0.0002155800000000, 0.0002352900000000, -0.0005724200000000 ] - [ 0.0001332800000000, 0.0013303100000000, 0.0004482700000000 ] - [ 0.0000373900000000, 0.0012907900000000, 0.0004924500000000 ] - [ -0.0000080400000000, 0.0001366100000000, -0.0007085000000000 ] - [ -0.0089370900000000, -0.0085908700000000, 0.0105940200000000 ] - [ 0.0001415600000000, -0.0006947300000000, -0.0010461600000000 ] - [ 0.0020499600000000, 0.0006722400000000, 0.0050860500000000 ] - [ 0.0002161600000000, 0.0001025600000000, -0.0033795400000000 ] - [ 0.0066132900000000, -0.0020028500000000, 0.0080029500000000 ] - [ 0.0001076000000000, -0.0007106300000000, -0.0013061500000000 ] - [ 0.0002564500000000, 0.0000645000000000, 0.0010477300000000 ] - [ -0.0003772900000000, 0.0001484700000000, -0.0011400000000000 ] - [ -0.0002528100000000, -0.0002565200000000, -0.0005466400000000 ] - [ -0.0003800000000000, 0.0006301200000000, 0.0006835000000000 ] - [ -0.0010463100000000, 0.0009761500000000, 0.0016279400000000 ] - [ -0.0002932500000000, 0.0000126100000000, -0.0007642300000000 ] - [ -0.0006566500000000, -0.0010118400000000, -0.0018178800000000 ] - [ -0.0011622700000000, -0.0014082900000000, 0.0169759400000000 ] - [ -0.0003481900000000, 0.0000062600000000, 0.0018580300000000 ] - [ 0.0002825800000000, -0.0002609300000000, -0.0008087200000000 ] - [ -0.0008660800000000, -0.0004427100000000, 0.0008343500000000 ] - [ 0.0001637400000000, -0.0004553400000000, -0.0004897500000000 ] - [ -0.0011592700000000, 0.0019327600000000, 0.0051102700000000 ] - [ 0.0001061800000000, -0.0000817000000000, -0.0033093600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0022572800000000, -0.0094323400000000, 0.0633842600000000 ] - [ 0.0007627200000000, 0.0008945200000000, -0.0080526400000000 ] - [ -0.0015181000000000, 0.0012886200000000, 0.0035770200000000 ] - [ 0.0000030300000000, 0.0002520000000000, -0.0016363900000000 ] - [ 0.0054431600000000, -0.0038257400000000, -0.0014457200000000 ] - [ -0.0056333900000000, 0.0027284400000000, -0.0012035200000000 ] - [ 0.0008132000000000, 0.0005270300000000, 0.0035758400000000 ] - [ -0.0004807000000000, -0.0005686500000000, -0.0016372500000000 ] - [ -0.0057947400000000, -0.0013532700000000, -0.0012021500000000 ] - [ 0.0074964000000000, 0.0025015100000000, -0.0014432200000000 ] - [ 0.0010363400000000, -0.0001653400000000, -0.0012357100000000 ] - [ -0.0007561000000000, -0.0004269500000000, -0.0012430900000000 ] - [ -0.0004553600000000, -0.0003135600000000, 0.0008512500000000 ] - [ 0.0000210800000000, 0.0001486300000000, -0.0010879000000000 ] - [ -0.0002590700000000, -0.0016537900000000, 0.0001204600000000 ] - [ 0.0002422400000000, 0.0020868800000000, 0.0007817100000000 ] - [ -0.0022283700000000, 0.0023684000000000, 0.0045085800000000 ] - [ 0.0004934600000000, -0.0005539200000000, -0.0019948600000000 ] - [ -0.0021097300000000, 0.0073043000000000, -0.0059125800000000 ] - [ 0.0001123400000000, -0.0027539900000000, -0.0038409500000000 ] - [ -0.0040371800000000, -0.0023583700000000, -0.0062699800000000 ] - [ -0.0004626800000000, 0.0006052400000000, 0.0006238500000000 ] - [ 0.0002437500000000, -0.0039080700000000, -0.0050467600000000 ] - [ 0.0001322400000000, -0.0009622300000000, 0.0016908000000000 ] - [ 0.0000899700000000, 0.0004658400000000, 0.0003953500000000 ] - [ -0.0001959900000000, -0.0006078700000000, -0.0006005600000000 ] - [ 0.0005857700000000, -0.0014247500000000, -0.0003940800000000 ] - [ 0.0006330400000000, -0.0002548700000000, 0.0008128900000000 ] - [ 0.0087687500000000, 0.0084002900000000, -0.0106648800000000 ] - [ -0.0005661600000000, 0.0002048900000000, 0.0011327600000000 ] - [ -0.0014453500000000, -0.0002834100000000, -0.0052554800000000 ] - [ 0.0004066600000000, 0.0002789500000000, 0.0032173600000000 ] - [ -0.0070489000000000, 0.0027434100000000, -0.0080008900000000 ] - [ -0.0003083700000000, 0.0013070300000000, 0.0013978000000000 ] - [ -0.0009093100000000, 0.0002699200000000, -0.0012092700000000 ] - [ -0.0002637700000000, 0.0002255100000000, 0.0009691800000000 ] - [ -0.0002679500000000, -0.0001857400000000, 0.0003729900000000 ] - [ -0.0001989300000000, -0.0010301300000000, -0.0008357600000000 ] - [ 0.0004096400000000, -0.0008435500000000, -0.0015201000000000 ] - [ -0.0003374000000000, 0.0001170900000000, 0.0008634400000000 ] - [ 0.0013198300000000, 0.0007025400000000, 0.0012444400000000 ] - [ 0.0017556200000000, 0.0008295600000000, -0.0161189600000000 ] - [ 0.0003472600000000, -0.0000099100000000, -0.0010356800000000 ] - [ -0.0002880300000000, 0.0002580500000000, 0.0016296300000000 ] - [ 0.0010773100000000, -0.0001732100000000, -0.0007336400000000 ] - [ 0.0000436700000000, -0.0001588600000000, 0.0005874400000000 ] - [ 0.0011654600000000, -0.0026182600000000, -0.0052616500000000 ] - [ -0.0000946400000000, -0.0006419000000000, 0.0031466200000000 ]- atom: 13 displacement: [ 0.0100000000000000, -0.0000000000408572, 0.0000000000000000 ] forces: - [ -0.0023595900000000, 0.0022274800000000, 0.0006146600000000 ] - [ 0.0005039800000000, 0.0000358200000000, 0.0001320400000000 ] - [ 0.0086621800000000, 0.0046182100000000, -0.0003449100000000 ] - [ -0.0001221500000000, 0.0003883400000000, 0.0002954000000000 ] - [ 0.0006366700000000, -0.0000952100000000, -0.0017573600000000 ] - [ 0.0005238100000000, -0.0003489100000000, 0.0017048600000000 ] - [ 0.0049075300000000, -0.0076421400000000, 0.0002062800000000 ] - [ -0.0001388200000000, -0.0005074900000000, 0.0000088200000000 ] - [ 0.0004960300000000, 0.0000820000000000, 0.0018299700000000 ] - [ 0.0004429900000000, 0.0004601700000000, -0.0011760200000000 ] - [ -0.0006891800000000, 0.0000196800000000, 0.0003798300000000 ] - [ -0.0002225200000000, 0.0000363500000000, -0.0000943700000000 ] - [ -0.1001711800000000, -0.0013177000000000, -0.0003659600000000 ] - [ -0.0000090000000000, -0.0000164600000000, -0.0003880100000000 ] - [ 0.0002983300000000, 0.0000868800000000, -0.0003930000000000 ] - [ 0.0002979500000000, -0.0000534800000000, -0.0003824400000000 ] - [ 0.0016036800000000, 0.0007005400000000, -0.0004031600000000 ] - [ 0.0000082400000000, 0.0000356500000000, -0.0003977100000000 ] - [ -0.0002816000000000, -0.0003854100000000, -0.0003976900000000 ] - [ 0.0001471800000000, 0.0000280900000000, -0.0003995000000000 ] - [ -0.0001107100000000, -0.0000053900000000, -0.0003869700000000 ] - [ 0.0001575700000000, 0.0001601600000000, 0.0001078100000000 ] - [ 0.0006278000000000, 0.0003460800000000, 0.0003566500000000 ] - [ 0.0000254500000000, 0.0000771000000000, 0.0003553800000000 ] - [ 0.0004652200000000, 0.0003881200000000, 0.0004824000000000 ] - [ 0.0002228300000000, 0.0004616400000000, -0.0007530200000000 ] - [ 0.0007427200000000, 0.0000295000000000, 0.0003287000000000 ] - [ 0.0002396800000000, 0.0000070800000000, 0.0000473600000000 ] - [ 0.0002330100000000, -0.0000991000000000, -0.0000211700000000 ] - [ -0.0001253900000000, -0.0002633400000000, 0.0001328700000000 ] - [ 0.0337130400000000, -0.0274146800000000, -0.0019051000000000 ] - [ 0.0004159300000000, 0.0001954800000000, -0.0001472300000000 ] - [ 0.0002337200000000, 0.0002908600000000, -0.0000948600000000 ] - [ -0.0000693200000000, 0.0003392100000000, 0.0000293300000000 ] - [ -0.0004980800000000, 0.0087744700000000, -0.0003930100000000 ] - [ -0.0001945800000000, 0.0002041000000000, -0.0000655400000000 ] - [ 0.0001009900000000, -0.0004193100000000, -0.0005545700000000 ] - [ -0.0001091400000000, -0.0001450800000000, 0.0003609900000000 ] - [ -0.0007312300000000, -0.0000528100000000, 0.0000264300000000 ] - [ -0.0004531600000000, 0.0000874300000000, 0.0000680200000000 ] - [ 0.0005543500000000, -0.0002231400000000, -0.0001892900000000 ] - [ 0.0004911600000000, -0.0000838400000000, 0.0001469600000000 ] - [ -0.0007002900000000, -0.0002726500000000, 0.0003507700000000 ] - [ -0.0000882000000000, -0.0000486900000000, 0.0003537000000000 ] - [ -0.0001082700000000, -0.0002574400000000, 0.0005633000000000 ] - [ 0.0001500400000000, -0.0001303000000000, 0.0000284800000000 ] - [ 0.0501362400000000, 0.0200715600000000, 0.0021388300000000 ] - [ 0.0001440500000000, -0.0003694200000000, -0.0000389400000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000408572, 0.0000000000000000 ] forces: - [ 0.0033020800000000, -0.0021563500000000, -0.0003156900000000 ] - [ 0.0004342000000000, 0.0000176900000000, 0.0001590300000000 ] - [ -0.0096297700000000, -0.0039764200000000, 0.0006661300000000 ] - [ -0.0003966800000000, 0.0003998100000000, -0.0000059700000000 ] - [ -0.0001171700000000, -0.0006828100000000, 0.0020928300000000 ] - [ -0.0000019500000000, -0.0004333900000000, -0.0014315400000000 ] - [ -0.0050514200000000, 0.0066121600000000, 0.0001242900000000 ] - [ -0.0002853300000000, -0.0003337800000000, 0.0002815700000000 ] - [ -0.0000763800000000, 0.0007692000000000, -0.0015202600000000 ] - [ -0.0000228700000000, 0.0003830000000000, 0.0014590500000000 ] - [ -0.0002487100000000, -0.0000891000000000, -0.0001214000000000 ] - [ -0.0007125100000000, -0.0000972800000000, 0.0004061000000000 ] - [ 0.0989969500000000, -0.0013062400000000, -0.0003651900000000 ] - [ 0.0000236800000000, -0.0000157100000000, -0.0003880400000000 ] - [ -0.0003123800000000, -0.0000549600000000, -0.0003942200000000 ] - [ -0.0003127600000000, 0.0000900000000000, -0.0003814100000000 ] - [ -0.0016092700000000, -0.0007289400000000, -0.0004016700000000 ] - [ -0.0000075200000000, -0.0000352600000000, -0.0003957800000000 ] - [ 0.0002745400000000, 0.0003980700000000, -0.0003962000000000 ] - [ -0.0001470100000000, -0.0000317400000000, -0.0003985600000000 ] - [ 0.0004451200000000, 0.0004883900000000, 0.0005234600000000 ] - [ 0.0001784700000000, 0.0003136800000000, 0.0000260200000000 ] - [ -0.0006286700000000, -0.0003579800000000, 0.0003544600000000 ] - [ -0.0000217600000000, -0.0000784800000000, 0.0003527700000000 ] - [ -0.0004753900000000, 0.0003320600000000, -0.0006564400000000 ] - [ -0.0002215200000000, 0.0002580200000000, 0.0005902100000000 ] - [ -0.0001854200000000, -0.0000712000000000, -0.0001854200000000 ] - [ 0.0003324200000000, -0.0000568300000000, 0.0000923600000000 ] - [ -0.0005540700000000, -0.0003798400000000, 0.0001683200000000 ] - [ -0.0002083100000000, -0.0002051700000000, 0.0000038100000000 ] - [ -0.0344420800000000, 0.0292418900000000, 0.0018146700000000 ] - [ 0.0002148900000000, 0.0001832500000000, -0.0000211600000000 ] - [ -0.0004737600000000, 0.0002233300000000, 0.0002324900000000 ] - [ -0.0001756000000000, 0.0001854200000000, 0.0001141100000000 ] - [ -0.0000317800000000, -0.0081879200000000, 0.0002215500000000 ] - [ -0.0004481900000000, 0.0001756000000000, -0.0001015800000000 ] - [ -0.0007398200000000, 0.0000216100000000, 0.0003785000000000 ] - [ -0.0005258200000000, -0.0002400300000000, -0.0005248900000000 ] - [ 0.0001794000000000, 0.0001039200000000, 0.0001153600000000 ] - [ -0.0001168900000000, -0.0000389600000000, 0.0000697000000000 ] - [ 0.0000872500000000, -0.0001504600000000, 0.0000173900000000 ] - [ 0.0001478700000000, -0.0002925900000000, -0.0003100300000000 ] - [ 0.0007028300000000, 0.0002887500000000, 0.0003484900000000 ] - [ 0.0000872800000000, 0.0000505200000000, 0.0003505200000000 ] - [ 0.0003387500000000, -0.0002403300000000, -0.0004337700000000 ] - [ 0.0000930000000000, -0.0003899100000000, 0.0001114200000000 ] - [ -0.0475183300000000, -0.0195443900000000, -0.0021962600000000 ] - [ -0.0001395800000000, -0.0003603100000000, -0.0001291100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002634600000000, 0.0012999200000000, -0.0010895100000000 ] - [ 0.0004541800000000, 0.0000983100000000, 0.0008554800000000 ] - [ -0.0009940400000000, -0.0008781200000000, -0.0010895100000000 ] - [ -0.0003122300000000, 0.0003441800000000, 0.0008554800000000 ] - [ -0.0007579600000000, -0.0007739700000000, -0.0009900600000000 ] - [ 0.0014699100000000, 0.0002759500000000, -0.0003705800000000 ] - [ 0.0012575000000000, -0.0004218000000000, -0.0010895100000000 ] - [ -0.0001419500000000, -0.0004424900000000, 0.0008554800000000 ] - [ 0.0010492500000000, -0.0002694200000000, -0.0009900600000000 ] - [ -0.0009739300000000, 0.0011350100000000, -0.0003705800000000 ] - [ -0.0002913000000000, 0.0010433900000000, -0.0009900600000000 ] - [ -0.0004959800000000, -0.0014109600000000, -0.0003705800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0204442800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000772000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018647900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021194900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004955800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003003500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006386400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003030400000000 ] - [ 0.0001681500000000, 0.0002446400000000, 0.0005002100000000 ] - [ 0.0001527700000000, 0.0002229700000000, 0.0000181300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002618400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002737300000000 ] - [ 0.0010544300000000, 0.0006885400000000, 0.0009237000000000 ] - [ -0.0009677200000000, 0.0000377500000000, 0.0007700500000000 ] - [ 0.0001599000000000, 0.0001351600000000, 0.0002905400000000 ] - [ 0.0002457900000000, 0.0000395600000000, -0.0000709300000000 ] - [ 0.0000371000000000, -0.0002060600000000, 0.0002905400000000 ] - [ -0.0000886300000000, -0.0002326400000000, -0.0000709300000000 ] - [ 0.0003316000000000, 0.0017619000000000, 0.0047837800000000 ] - [ 0.0001970800000000, 0.0001987400000000, -0.0003761400000000 ] - [ -0.0001970100000000, 0.0000709000000000, 0.0002905400000000 ] - [ -0.0001571600000000, 0.0001930800000000, -0.0000709300000000 ] - [ -0.0016916500000000, -0.0005937700000000, 0.0047837800000000 ] - [ -0.0002706600000000, 0.0000713100000000, -0.0003761400000000 ] - [ -0.0011235100000000, 0.0005688900000000, 0.0009237000000000 ] - [ 0.0004511700000000, -0.0008569400000000, 0.0007700500000000 ] - [ -0.0002959400000000, 0.0000233000000000, 0.0005002100000000 ] - [ -0.0002694800000000, 0.0000208200000000, 0.0000181300000000 ] - [ 0.0000690800000000, -0.0012574400000000, 0.0009237000000000 ] - [ 0.0005165500000000, 0.0008192000000000, 0.0007700500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006861800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001734700000000 ] - [ 0.0001277900000000, -0.0002679400000000, 0.0005002100000000 ] - [ 0.0001167100000000, -0.0002437900000000, 0.0000181300000000 ] - [ 0.0013600500000000, -0.0011681300000000, 0.0047837800000000 ] - [ 0.0000735700000000, -0.0002700500000000, -0.0003761400000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0012102000000000, -0.0011161800000000, 0.0013761300000000 ] - [ 0.0005041300000000, 0.0001448900000000, -0.0005644700000000 ] - [ 0.0003615300000000, 0.0016061500000000, 0.0013761300000000 ] - [ -0.0003775400000000, 0.0003641400000000, -0.0005644700000000 ] - [ 0.0014433700000000, 0.0000685900000000, 0.0013374300000000 ] - [ -0.0007736900000000, -0.0009750400000000, 0.0006320300000000 ] - [ -0.0015717400000000, -0.0004899800000000, 0.0013761300000000 ] - [ -0.0001265900000000, -0.0005090400000000, -0.0005644700000000 ] - [ -0.0007810800000000, 0.0012157000000000, 0.0013374300000000 ] - [ 0.0012312500000000, -0.0001825100000000, 0.0006320300000000 ] - [ -0.0006622800000000, -0.0012842900000000, 0.0013374300000000 ] - [ -0.0004575700000000, 0.0011575500000000, 0.0006320300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0201706500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009162800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029571800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026823600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013244300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005143400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001664800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005174000000000 ] - [ 0.0001179900000000, 0.0002231100000000, -0.0003380500000000 ] - [ 0.0001335400000000, 0.0002503100000000, 0.0001267400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004007800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003803000000000 ] - [ -0.0011382600000000, 0.0000241400000000, -0.0010879900000000 ] - [ 0.0008840700000000, 0.0006695100000000, -0.0009200800000000 ] - [ 0.0003893100000000, -0.0001471400000000, -0.0001434200000000 ] - [ 0.0003093500000000, -0.0000535200000000, 0.0002198900000000 ] - [ -0.0003220800000000, -0.0002635800000000, -0.0001434200000000 ] - [ -0.0002010200000000, -0.0002411400000000, 0.0002198900000000 ] - [ 0.0003689300000000, -0.0014356500000000, -0.0049638700000000 ] - [ 0.0003811100000000, 0.0002230800000000, 0.0002199800000000 ] - [ -0.0000672300000000, 0.0004107200000000, -0.0001434200000000 ] - [ -0.0001083300000000, 0.0002946600000000, 0.0002198900000000 ] - [ 0.0010588500000000, 0.0010373300000000, -0.0049638700000000 ] - [ -0.0003837500000000, 0.0002185100000000, 0.0002199800000000 ] - [ 0.0005482200000000, -0.0009978400000000, -0.0010879900000000 ] - [ -0.0010218400000000, 0.0004308800000000, -0.0009200800000000 ] - [ -0.0002522200000000, -0.0000093800000000, -0.0003380500000000 ] - [ -0.0002835500000000, -0.0000095000000000, 0.0001267400000000 ] - [ 0.0005900400000000, 0.0009736900000000, -0.0010879900000000 ] - [ 0.0001377700000000, -0.0011003800000000, -0.0009200800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000424200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004861400000000 ] - [ 0.0001342300000000, -0.0002137400000000, -0.0003380500000000 ] - [ 0.0001500100000000, -0.0002408100000000, 0.0001267400000000 ] - [ -0.0014277800000000, 0.0003983200000000, -0.0049638700000000 ] - [ 0.0000026400000000, -0.0004415900000000, 0.0002199800000000 ]- atom: 17 displacement: [ 0.0100000000000000, -0.0000000000408572, 0.0000000000000000 ] forces: - [ 0.0100220400000000, 0.0014458700000000, 0.0023924200000000 ] - [ 0.0005871900000000, 0.0000832600000000, -0.0003443600000000 ] - [ 0.0000816000000000, -0.0028684700000000, 0.0011004800000000 ] - [ -0.0002666100000000, -0.0001587400000000, -0.0000850800000000 ] - [ -0.0007232600000000, -0.0018609000000000, 0.0024855800000000 ] - [ 0.0001188500000000, 0.0099602100000000, -0.0050948400000000 ] - [ 0.0007440800000000, 0.0066045600000000, -0.0030109100000000 ] - [ -0.0006718200000000, -0.0005688700000000, 0.0008709200000000 ] - [ -0.0017255400000000, 0.0011582900000000, -0.0023221300000000 ] - [ 0.0062112700000000, -0.0063405100000000, 0.0075293600000000 ] - [ -0.0000145300000000, 0.0003977000000000, 0.0002656700000000 ] - [ -0.0123831100000000, -0.0035619000000000, -0.0019698800000000 ] - [ 0.0015992500000000, -0.0007417400000000, -0.0003875000000000 ] - [ -0.0000005200000000, -0.0000536800000000, -0.0003891900000000 ] - [ 0.0001242400000000, -0.0000133300000000, -0.0003898500000000 ] - [ -0.0003023300000000, 0.0004071000000000, -0.0003866800000000 ] - [ -0.1405601600000000, -0.0014424100000000, -0.0019126800000000 ] - [ 0.0020059800000000, 0.0000001500000000, -0.0003898800000000 ] - [ 0.0022529000000000, 0.0006157000000000, -0.0003964600000000 ] - [ 0.0022540600000000, -0.0006143200000000, -0.0003992200000000 ] - [ 0.0672228800000000, -0.0236740700000000, -0.0251789400000000 ] - [ 0.0015666900000000, -0.0000657300000000, 0.0015919000000000 ] - [ -0.0017748900000000, 0.0012598900000000, 0.0003520800000000 ] - [ -0.0005740600000000, -0.0000637600000000, 0.0003585600000000 ] - [ 0.0001081000000000, 0.0006261900000000, 0.0002429100000000 ] - [ 0.0013871900000000, 0.0002922600000000, 0.0007569300000000 ] - [ -0.0003377300000000, 0.0002530400000000, 0.0001868300000000 ] - [ 0.0002397800000000, 0.0004585800000000, -0.0010289200000000 ] - [ -0.0015453000000000, 0.0000297300000000, 0.0002296800000000 ] - [ -0.0015509400000000, 0.0008426100000000, 0.0019589800000000 ] - [ -0.0011856300000000, 0.0003819200000000, 0.0002339200000000 ] - [ 0.0001602100000000, 0.0003798200000000, -0.0006628500000000 ] - [ -0.0011085900000000, -0.0001250200000000, -0.0001881400000000 ] - [ -0.0013363400000000, -0.0001181200000000, -0.0006961300000000 ] - [ 0.0006481100000000, 0.0001383400000000, 0.0000159900000000 ] - [ -0.0003298400000000, 0.0002020000000000, 0.0002920800000000 ] - [ -0.0000188900000000, -0.0001775500000000, -0.0004042900000000 ] - [ -0.0002403900000000, -0.0035598100000000, -0.0015132400000000 ] - [ 0.0104063900000000, -0.0094170100000000, 0.0025342100000000 ] - [ -0.0005401000000000, -0.0003142600000000, -0.0002210800000000 ] - [ 0.0003177800000000, -0.0001860400000000, -0.0000695100000000 ] - [ -0.0018036900000000, -0.0007603900000000, 0.0005128100000000 ] - [ 0.0079831100000000, -0.0000547500000000, 0.0006345700000000 ] - [ -0.0003880600000000, -0.0001625000000000, 0.0003395300000000 ] - [ 0.0533239100000000, 0.0333151100000000, 0.0240623300000000 ] - [ 0.0006566600000000, 0.0008557700000000, -0.0011528100000000 ] - [ -0.0004293200000000, -0.0024200400000000, -0.0004813800000000 ] - [ -0.0002106200000000, -0.0003841800000000, 0.0001282000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000408572, 0.0000000000000000 ] forces: - [ -0.0090990600000000, -0.0013479500000000, -0.0020663900000000 ] - [ 0.0003506100000000, -0.0000294200000000, 0.0006367700000000 ] - [ -0.0006376500000000, 0.0036355600000000, -0.0007812800000000 ] - [ -0.0002522100000000, 0.0009442000000000, 0.0003813800000000 ] - [ 0.0012604100000000, 0.0010725500000000, -0.0022034200000000 ] - [ 0.0004173500000000, -0.0107815700000000, 0.0054140100000000 ] - [ -0.0011432600000000, -0.0074614300000000, 0.0033310400000000 ] - [ 0.0002495200000000, -0.0002753800000000, -0.0005755000000000 ] - [ 0.0021358100000000, -0.0003232900000000, 0.0025979400000000 ] - [ -0.0057701900000000, 0.0071664000000000, -0.0071793900000000 ] - [ -0.0009123600000000, -0.0004777700000000, 0.0000356100000000 ] - [ 0.0114408300000000, 0.0034804600000000, 0.0022328600000000 ] - [ -0.0015822400000000, 0.0006882200000000, -0.0003828100000000 ] - [ 0.0000147600000000, 0.0000174300000000, -0.0003868400000000 ] - [ -0.0001383000000000, 0.0000459800000000, -0.0003839700000000 ] - [ 0.0002864200000000, -0.0003769600000000, -0.0003836000000000 ] - [ 0.1420050100000000, -0.0014451900000000, -0.0019213300000000 ] - [ -0.0020072300000000, 0.0000001100000000, -0.0003874400000000 ] - [ -0.0022565200000000, -0.0006066700000000, -0.0003944500000000 ] - [ -0.0022554500000000, 0.0006082800000000, -0.0003979000000000 ] - [ -0.0695652300000000, 0.0254221300000000, 0.0268237900000000 ] - [ -0.0012350000000000, 0.0005292200000000, -0.0014432300000000 ] - [ 0.0017768500000000, -0.0012585300000000, 0.0003453000000000 ] - [ 0.0005758700000000, 0.0000572400000000, 0.0003520100000000 ] - [ -0.0001266000000000, 0.0001032500000000, -0.0004013200000000 ] - [ -0.0013902000000000, 0.0004292200000000, -0.0009207600000000 ] - [ 0.0009085700000000, -0.0003113500000000, -0.0000352500000000 ] - [ 0.0003275500000000, -0.0005174200000000, 0.0011842100000000 ] - [ 0.0012167500000000, -0.0005049000000000, -0.0000745000000000 ] - [ 0.0012169700000000, -0.0013083600000000, -0.0018010300000000 ] - [ 0.0017951000000000, 0.0000332900000000, -0.0003949500000000 ] - [ 0.0004668100000000, 0.0000012500000000, 0.0005008500000000 ] - [ 0.0008641200000000, 0.0006376600000000, 0.0003463900000000 ] - [ 0.0011025200000000, 0.0006378700000000, 0.0008612700000000 ] - [ -0.0012886400000000, 0.0002404700000000, -0.0001669100000000 ] - [ -0.0003136000000000, 0.0001723100000000, -0.0004626900000000 ] - [ -0.0006038100000000, -0.0002095500000000, 0.0002463600000000 ] - [ -0.0003942600000000, 0.0031795700000000, 0.0013494000000000 ] - [ -0.0110940000000000, 0.0097365100000000, -0.0024800000000000 ] - [ -0.0000259400000000, 0.0003608300000000, 0.0003659200000000 ] - [ 0.0003266300000000, -0.0001889900000000, -0.0000866900000000 ] - [ 0.0024414400000000, 0.0003687300000000, -0.0006829100000000 ] - [ -0.0080125800000000, 0.0001094100000000, 0.0006274900000000 ] - [ 0.0003819300000000, 0.0001679500000000, 0.0003327900000000 ] - [ -0.0517203500000000, -0.0324003900000000, -0.0229040300000000 ] - [ -0.0004118100000000, -0.0013796100000000, 0.0013047800000000 ] - [ 0.0004528100000000, 0.0017054600000000, 0.0003210500000000 ] - [ 0.0002218500000000, -0.0003468600000000, -0.0002926200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020054900000000, -0.0026468700000000, -0.0047421200000000 ] - [ 0.0012950200000000, 0.0003565400000000, 0.0017444600000000 ] - [ 0.0032950000000000, -0.0004133700000000, -0.0047421200000000 ] - [ -0.0009562800000000, 0.0009432500000000, 0.0017444600000000 ] - [ 0.0082468000000000, 0.0071417900000000, 0.0035641900000000 ] - [ -0.0050887900000000, -0.0044890600000000, 0.0056667900000000 ] - [ -0.0012895200000000, 0.0030602400000000, -0.0047421200000000 ] - [ -0.0003387400000000, -0.0012997800000000, 0.0017444600000000 ] - [ -0.0103083700000000, 0.0035710500000000, 0.0035641900000000 ] - [ 0.0064320400000000, -0.0021624900000000, 0.0056667900000000 ] - [ 0.0020615700000000, -0.0107128300000000, 0.0035641900000000 ] - [ -0.0013432500000000, 0.0066515500000000, 0.0056667900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005034400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003005800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002983800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006405400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1953369600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067808900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018047700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018057500000000 ] - [ -0.0264543500000000, 0.0126408100000000, 0.0222828200000000 ] - [ -0.0015342700000000, 0.0001956000000000, -0.0035073600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003787600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007437600000000 ] - [ -0.0006679500000000, 0.0007754100000000, 0.0002675900000000 ] - [ -0.0003463900000000, 0.0003196100000000, -0.0004770300000000 ] - [ 0.0003115200000000, -0.0001219100000000, 0.0001113300000000 ] - [ -0.0003113000000000, -0.0004855200000000, 0.0002156600000000 ] - [ -0.0002613400000000, -0.0002088300000000, 0.0001113300000000 ] - [ -0.0002648200000000, 0.0005123500000000, 0.0002156600000000 ] - [ 0.0011019100000000, 0.0002239400000000, 0.0020157700000000 ] - [ 0.0002218000000000, 0.0001534800000000, -0.0018751200000000 ] - [ -0.0000501900000000, 0.0003307400000000, 0.0001113300000000 ] - [ 0.0005761200000000, -0.0000268300000000, 0.0002156600000000 ] - [ -0.0007449000000000, 0.0008423100000000, 0.0020157700000000 ] - [ -0.0002438200000000, 0.0001153500000000, -0.0018751200000000 ] - [ -0.0003375500000000, -0.0009661700000000, 0.0002675900000000 ] - [ -0.0001035900000000, -0.0004597900000000, -0.0004770300000000 ] - [ 0.0022799100000000, -0.0292305400000000, 0.0222828200000000 ] - [ 0.0005977400000000, -0.0014265100000000, -0.0035073600000000 ] - [ 0.0010055000000000, 0.0001907600000000, 0.0002675900000000 ] - [ 0.0004499900000000, 0.0001401800000000, -0.0004770300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1091182400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003601200000000 ] - [ 0.0241744400000000, 0.0165897300000000, 0.0222828200000000 ] - [ 0.0009365300000000, 0.0012309100000000, -0.0035073600000000 ] - [ -0.0003570200000000, -0.0010662600000000, 0.0020157700000000 ] - [ 0.0000220100000000, -0.0002688300000000, -0.0018751200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0029429700000000, 0.0027662400000000, 0.0050584100000000 ] - [ -0.0003468500000000, -0.0002297600000000, -0.0014563700000000 ] - [ -0.0038671200000000, 0.0011655700000000, 0.0050584100000000 ] - [ 0.0003724000000000, -0.0001855000000000, -0.0014563700000000 ] - [ -0.0076923300000000, -0.0079186200000000, -0.0033025600000000 ] - [ 0.0056344700000000, 0.0036889800000000, -0.0053709800000000 ] - [ 0.0009241500000000, -0.0039318100000000, 0.0050584100000000 ] - [ -0.0000255500000000, 0.0004152600000000, -0.0014563700000000 ] - [ 0.0107038900000000, -0.0027024400000000, -0.0033025600000000 ] - [ -0.0060119900000000, 0.0030351100000000, -0.0053709800000000 ] - [ -0.0030115600000000, 0.0106210600000000, -0.0033025600000000 ] - [ 0.0003775200000000, -0.0067240900000000, -0.0053709800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013038800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005033600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005009400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001576800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2004079600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075115400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026072600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026072400000000 ] - [ 0.0263426400000000, -0.0119754900000000, -0.0222167100000000 ] - [ 0.0018492100000000, 0.0002714700000000, 0.0036449000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003239600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000274400000000 ] - [ 0.0006289800000000, -0.0000536600000000, -0.0004226600000000 ] - [ 0.0003094400000000, 0.0004019500000000, 0.0003247800000000 ] - [ 0.0002561900000000, 0.0000843400000000, 0.0000441000000000 ] - [ 0.0008802800000000, 0.0004305600000000, -0.0000627400000000 ] - [ -0.0000550500000000, -0.0002640400000000, 0.0000441000000000 ] - [ -0.0000672700000000, -0.0009776300000000, -0.0000627400000000 ] - [ -0.0005077700000000, 0.0001819000000000, -0.0021742900000000 ] - [ 0.0003819300000000, 0.0002456600000000, 0.0017275500000000 ] - [ -0.0002011400000000, 0.0001797000000000, 0.0000441000000000 ] - [ -0.0008130200000000, 0.0005470700000000, -0.0000627400000000 ] - [ 0.0000963600000000, -0.0005306900000000, -0.0021742900000000 ] - [ -0.0004037100000000, 0.0002079400000000, 0.0017275500000000 ] - [ -0.0002680100000000, 0.0005715400000000, -0.0004226600000000 ] - [ -0.0005028200000000, 0.0000670000000000, 0.0003247800000000 ] - [ -0.0028002400000000, 0.0288011400000000, -0.0222167100000000 ] - [ -0.0011597000000000, 0.0014657300000000, 0.0036449000000000 ] - [ -0.0003609600000000, -0.0005178800000000, -0.0004226600000000 ] - [ 0.0001933800000000, -0.0004689600000000, 0.0003247800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1139970200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011041200000000 ] - [ -0.0235424000000000, -0.0168256500000000, -0.0222167100000000 ] - [ -0.0006895100000000, -0.0017372000000000, 0.0036449000000000 ] - [ 0.0004114100000000, 0.0003487900000000, -0.0021742900000000 ] - [ 0.0000217800000000, -0.0004535900000000, 0.0017275500000000 ]- atom: 21 displacement: [ 0.0100000000000000, -0.0000000000408572, 0.0000000000000000 ] forces: - [ 0.0031420700000000, 0.0006742600000000, 0.0042859800000000 ] - [ 0.0002447900000000, -0.0003392900000000, 0.0007869000000000 ] - [ -0.0013964000000000, 0.0022610700000000, 0.0007153200000000 ] - [ 0.0003594300000000, 0.0012067600000000, 0.0002127500000000 ] - [ 0.0014561600000000, 0.0001748100000000, -0.0006541700000000 ] - [ 0.0038797500000000, -0.0031377200000000, 0.0014497000000000 ] - [ -0.0006903600000000, -0.0030395400000000, 0.0012631700000000 ] - [ -0.0007316500000000, -0.0007917600000000, 0.0000572100000000 ] - [ -0.0012762200000000, 0.0007655500000000, -0.0002136700000000 ] - [ -0.0027463600000000, 0.0023402000000000, -0.0012082900000000 ] - [ 0.0001235300000000, -0.0006021100000000, -0.0002387400000000 ] - [ 0.0132994700000000, 0.0102856500000000, 0.0090508300000000 ] - [ -0.0002894600000000, -0.0000398000000000, -0.0003371000000000 ] - [ -0.0000211600000000, -0.0001696600000000, -0.0003511000000000 ] - [ 0.0000183300000000, -0.0000653000000000, -0.0004141800000000 ] - [ 0.0003692600000000, 0.0000076900000000, -0.0005405500000000 ] - [ 0.0697300200000000, -0.0243235800000000, -0.0275843200000000 ] - [ 0.0013972100000000, -0.0006189900000000, -0.0020659700000000 ] - [ -0.0013927000000000, 0.0002824900000000, -0.0002834400000000 ] - [ -0.0013822500000000, 0.0001531600000000, -0.0002926900000000 ] - [ -0.1218728100000000, 0.0135597800000000, 0.0145454900000000 ] - [ -0.0003244500000000, 0.0002650100000000, 0.0000683900000000 ] - [ 0.0030218800000000, -0.0017760700000000, 0.0003405500000000 ] - [ 0.0004584800000000, -0.0001632900000000, 0.0005431600000000 ] - [ -0.0001560700000000, 0.0002986200000000, 0.0000072500000000 ] - [ 0.0006677600000000, 0.0003111000000000, 0.0001456000000000 ] - [ 0.0004638400000000, -0.0004091600000000, 0.0001393300000000 ] - [ 0.0003978800000000, -0.0001120900000000, 0.0000502300000000 ] - [ 0.0013200700000000, -0.0017882400000000, 0.0020148000000000 ] - [ 0.0013097400000000, -0.0024105900000000, -0.0041020100000000 ] - [ 0.0024404600000000, 0.0021019900000000, -0.0002113600000000 ] - [ 0.0006759600000000, 0.0002058100000000, -0.0003054100000000 ] - [ 0.0009070700000000, -0.0001728900000000, 0.0005789800000000 ] - [ 0.0003796100000000, 0.0004592000000000, 0.0005385000000000 ] - [ 0.0000451800000000, 0.0025389900000000, -0.0011720400000000 ] - [ -0.0003974400000000, 0.0004673800000000, 0.0014538800000000 ] - [ -0.0001637300000000, 0.0000645100000000, 0.0003722000000000 ] - [ 0.0007351400000000, 0.0009155800000000, -0.0004849200000000 ] - [ 0.0035857800000000, -0.0061149600000000, -0.0018514400000000 ] - [ -0.0002045400000000, -0.0006443600000000, 0.0002919700000000 ] - [ 0.0004959400000000, -0.0000531800000000, 0.0005787500000000 ] - [ 0.0082034900000000, 0.0031583100000000, -0.0043805000000000 ] - [ 0.0008991400000000, -0.0009447900000000, -0.0008382200000000 ] - [ 0.0006015500000000, -0.0009261300000000, 0.0062032600000000 ] - [ 0.0118406900000000, 0.0014032100000000, -0.0003787300000000 ] - [ 0.0004671800000000, 0.0002535400000000, 0.0003437600000000 ] - [ 0.0002090000000000, 0.0047178600000000, 0.0021811500000000 ] - [ -0.0001002700000000, -0.0002290500000000, -0.0003102700000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000408572, 0.0000000000000000 ] forces: - [ -0.0026989500000000, -0.0007275400000000, -0.0043018500000000 ] - [ 0.0006926100000000, 0.0004071700000000, -0.0004867900000000 ] - [ 0.0008578400000000, -0.0014827300000000, -0.0004129900000000 ] - [ -0.0008908700000000, -0.0004249700000000, 0.0000901100000000 ] - [ -0.0009226100000000, -0.0009556300000000, 0.0009576700000000 ] - [ -0.0033827300000000, 0.0023802800000000, -0.0012022600000000 ] - [ 0.0002895900000000, 0.0021628900000000, -0.0009644800000000 ] - [ 0.0003179200000000, -0.0000605900000000, 0.0002461500000000 ] - [ 0.0016932100000000, 0.0000846100000000, 0.0005179400000000 ] - [ 0.0031568200000000, -0.0014685000000000, 0.0014870500000000 ] - [ -0.0010663300000000, 0.0005334500000000, 0.0005400900000000 ] - [ -0.0141008600000000, -0.0100464700000000, -0.0085859000000000 ] - [ 0.0003004000000000, 0.0000063900000000, -0.0004499200000000 ] - [ 0.0000341300000000, 0.0001365400000000, -0.0004358800000000 ] - [ -0.0000317000000000, 0.0001008700000000, -0.0003730400000000 ] - [ -0.0003849700000000, 0.0000277300000000, -0.0002442500000000 ] - [ -0.0670570400000000, 0.0230831500000000, 0.0252234700000000 ] - [ -0.0014020000000000, 0.0006180400000000, 0.0013054900000000 ] - [ 0.0013748400000000, -0.0002862800000000, -0.0004928800000000 ] - [ 0.0013798800000000, -0.0001555900000000, -0.0005116300000000 ] - [ 0.1197663400000000, -0.0119923800000000, -0.0127353400000000 ] - [ 0.0006625700000000, 0.0002021000000000, 0.0000636000000000 ] - [ -0.0030538700000000, 0.0018125200000000, 0.0003858200000000 ] - [ -0.0004536500000000, 0.0001615900000000, 0.0001829100000000 ] - [ 0.0001286400000000, 0.0004210600000000, -0.0001654700000000 ] - [ -0.0006990900000000, 0.0004065800000000, -0.0003023200000000 ] - [ 0.0001079900000000, 0.0003555000000000, 0.0000008100000000 ] - [ 0.0001680100000000, 0.0000629100000000, 0.0000885300000000 ] - [ -0.0016267700000000, 0.0013185200000000, -0.0018672200000000 ] - [ -0.0016365100000000, 0.0019547700000000, 0.0042684000000000 ] - [ -0.0018422900000000, -0.0017267400000000, 0.0000607300000000 ] - [ -0.0000568200000000, 0.0001841600000000, 0.0001509400000000 ] - [ -0.0011552500000000, 0.0007103900000000, -0.0004448600000000 ] - [ -0.0006206300000000, 0.0000662700000000, -0.0003925900000000 ] - [ -0.0006953700000000, -0.0021677200000000, 0.0010223100000000 ] - [ -0.0002454600000000, -0.0001006000000000, -0.0016147900000000 ] - [ -0.0004509800000000, -0.0004593800000000, -0.0005298700000000 ] - [ -0.0013625400000000, -0.0013154000000000, 0.0003494600000000 ] - [ -0.0041223500000000, 0.0060841600000000, 0.0019803800000000 ] - [ -0.0003656400000000, 0.0006961200000000, -0.0001555000000000 ] - [ 0.0001528300000000, -0.0003076100000000, -0.0007456600000000 ] - [ -0.0076452000000000, -0.0035687500000000, 0.0042959800000000 ] - [ -0.0008918100000000, 0.0009284400000000, 0.0015373700000000 ] - [ -0.0006226300000000, 0.0009316100000000, -0.0054630500000000 ] - [ -0.0113309000000000, -0.0018686500000000, 0.0005217400000000 ] - [ -0.0002280000000000, -0.0007785600000000, -0.0002046800000000 ] - [ -0.0001611500000000, -0.0054456500000000, -0.0023351600000000 ] - [ 0.0001213400000000, -0.0004980800000000, 0.0001414100000000 ]- atom: 21 displacement: [ -0.0049999999650037, 0.0086602540580495, 0.0000000000000000 ] forces: - [ 0.0007686600000000, 0.0020244400000000, 0.0002568900000000 ] - [ 0.0005080800000000, 0.0006635100000000, -0.0004955100000000 ] - [ 0.0023201500000000, -0.0030243500000000, -0.0008002200000000 ] - [ -0.0002566600000000, -0.0002796000000000, 0.0002153200000000 ] - [ -0.0000079600000000, -0.0005916100000000, -0.0000543200000000 ] - [ -0.0037010000000000, 0.0135554800000000, -0.0065039400000000 ] - [ -0.0009925600000000, -0.0004615200000000, -0.0002691300000000 ] - [ -0.0000468600000000, -0.0003731700000000, 0.0001924300000000 ] - [ 0.0012378600000000, -0.0000475700000000, 0.0001633900000000 ] - [ 0.0028906100000000, 0.0003971300000000, 0.0011898900000000 ] - [ -0.0010031500000000, 0.0009887600000000, 0.0007238000000000 ] - [ 0.0004914700000000, 0.0041238700000000, 0.0030814400000000 ] - [ -0.0000572200000000, -0.0003319600000000, -0.0004109300000000 ] - [ -0.0000444800000000, -0.0000314200000000, -0.0004224300000000 ] - [ -0.0000455800000000, 0.0000359400000000, -0.0003802400000000 ] - [ -0.0000766400000000, 0.0003654200000000, -0.0003378300000000 ] - [ -0.0544500600000000, 0.0284234300000000, 0.0229393700000000 ] - [ -0.0009573400000000, 0.0000662900000000, 0.0004164900000000 ] - [ 0.0016229400000000, -0.0004736000000000, -0.0011011400000000 ] - [ 0.0009217200000000, -0.0006076900000000, -0.0004741900000000 ] - [ 0.0705851700000000, -0.0669535300000000, -0.0226918300000000 ] - [ 0.0004434500000000, 0.0000784500000000, 0.0000569200000000 ] - [ -0.0024625400000000, 0.0015827900000000, 0.0000960300000000 ] - [ -0.0006656100000000, 0.0002272900000000, -0.0001444500000000 ] - [ -0.0000663300000000, 0.0004525400000000, -0.0000240300000000 ] - [ -0.0018729300000000, 0.0021071700000000, -0.0006383300000000 ] - [ 0.0000783000000000, 0.0004311200000000, 0.0000820800000000 ] - [ -0.0003056300000000, 0.0008258100000000, -0.0002821100000000 ] - [ -0.0028031100000000, 0.0012815200000000, -0.0021571100000000 ] - [ -0.0022579000000000, 0.0016019500000000, 0.0039089500000000 ] - [ -0.0005955100000000, -0.0005320300000000, 0.0000605900000000 ] - [ 0.0001488900000000, 0.0002701700000000, 0.0002173000000000 ] - [ -0.0005604600000000, 0.0004932900000000, -0.0000243500000000 ] - [ -0.0004131700000000, 0.0001509900000000, -0.0000694300000000 ] - [ 0.0025027800000000, 0.0041225500000000, -0.0022026800000000 ] - [ -0.0004632100000000, 0.0003898900000000, 0.0007103200000000 ] - [ -0.0000659800000000, 0.0001764800000000, -0.0000976500000000 ] - [ 0.0017656600000000, 0.0024180400000000, -0.0000867700000000 ] - [ -0.0087644100000000, 0.0083810300000000, 0.0029129000000000 ] - [ -0.0003607400000000, 0.0003860900000000, 0.0000685700000000 ] - [ 0.0003571800000000, -0.0003811900000000, -0.0002776100000000 ] - [ -0.0022485600000000, -0.0026936200000000, 0.0017513900000000 ] - [ -0.0011621900000000, -0.0004025100000000, 0.0013323700000000 ] - [ -0.0007814800000000, -0.0003563000000000, -0.0034014800000000 ] - [ -0.0028897400000000, -0.0023742900000000, 0.0005588200000000 ] - [ -0.0001524700000000, -0.0007292100000000, 0.0001055000000000 ] - [ 0.0035004100000000, 0.0050429900000000, 0.0032997000000000 ] - [ 0.0003881600000000, -0.0004192700000000, -0.0009927500000000 ]- atom: 21 displacement: [ 0.0049999999650037, -0.0086602540580495, 0.0000000000000000 ] forces: - [ 0.0001515300000000, -0.0018986700000000, 0.0000437400000000 ] - [ 0.0004393300000000, -0.0005420600000000, 0.0007928800000000 ] - [ -0.0028922400000000, 0.0037533500000000, 0.0011281300000000 ] - [ -0.0003216100000000, 0.0010363700000000, 0.0000819900000000 ] - [ 0.0005822900000000, -0.0001746700000000, 0.0003482200000000 ] - [ 0.0042236800000000, -0.0148578500000000, 0.0071464100000000 ] - [ 0.0006168800000000, -0.0004187800000000, 0.0005651900000000 ] - [ -0.0003211800000000, -0.0005032700000000, 0.0001088300000000 ] - [ -0.0008571500000000, 0.0009243600000000, 0.0001326000000000 ] - [ -0.0025270500000000, 0.0004689300000000, -0.0009001100000000 ] - [ 0.0000593200000000, -0.0011007900000000, -0.0004217500000000 ] - [ -0.0014177700000000, -0.0043028600000000, -0.0027924600000000 ] - [ 0.0000742900000000, 0.0002967700000000, -0.0003850700000000 ] - [ 0.0000592800000000, -0.0000021200000000, -0.0003691600000000 ] - [ 0.0000316100000000, -0.0000019400000000, -0.0004096600000000 ] - [ 0.0000588400000000, -0.0003325200000000, -0.0004493800000000 ] - [ 0.0564495200000000, -0.0288472100000000, -0.0247770200000000 ] - [ 0.0009563700000000, -0.0000637100000000, -0.0011976900000000 ] - [ -0.0016214400000000, 0.0004723000000000, 0.0002992500000000 ] - [ -0.0009207400000000, 0.0006098400000000, -0.0003112800000000 ] - [ -0.0723628300000000, 0.0685759500000000, 0.0235618300000000 ] - [ -0.0001195100000000, 0.0003951600000000, 0.0000799500000000 ] - [ 0.0024189800000000, -0.0015651100000000, 0.0006127300000000 ] - [ 0.0006607300000000, -0.0002257900000000, 0.0008513300000000 ] - [ 0.0000764500000000, 0.0002863400000000, -0.0001269800000000 ] - [ 0.0018940300000000, -0.0013486800000000, 0.0004996500000000 ] - [ 0.0004907400000000, -0.0004687300000000, 0.0000641300000000 ] - [ 0.0008704900000000, -0.0008598400000000, 0.0004168600000000 ] - [ 0.0024655400000000, -0.0017533800000000, 0.0022783700000000 ] - [ 0.0019198500000000, -0.0020625700000000, -0.0037262600000000 ] - [ 0.0012509600000000, 0.0009058000000000, -0.0002084700000000 ] - [ 0.0005028100000000, 0.0001006900000000, -0.0003655200000000 ] - [ 0.0003111200000000, 0.0000154100000000, 0.0001722600000000 ] - [ 0.0001596800000000, 0.0003634800000000, 0.0002106300000000 ] - [ -0.0031039300000000, -0.0037014500000000, 0.0020299800000000 ] - [ -0.0001812600000000, 0.0000160200000000, -0.0008701200000000 ] - [ -0.0005787900000000, -0.0005464600000000, -0.0000583800000000 ] - [ -0.0024213800000000, -0.0027745900000000, -0.0000628800000000 ] - [ 0.0083520200000000, -0.0085093400000000, -0.0027772800000000 ] - [ -0.0002091900000000, -0.0003464300000000, 0.0000796900000000 ] - [ 0.0002854500000000, -0.0000193700000000, 0.0001274000000000 ] - [ 0.0029442100000000, 0.0022723900000000, -0.0019150000000000 ] - [ 0.0011546700000000, 0.0004187000000000, -0.0006210800000000 ] - [ 0.0007709700000000, 0.0003564300000000, 0.0041327300000000 ] - [ 0.0031784900000000, 0.0018869400000000, -0.0004316400000000 ] - [ 0.0004062200000000, 0.0002128900000000, 0.0000419800000000 ] - [ -0.0035560700000000, -0.0058183800000000, -0.0034772800000000 ] - [ -0.0004042000000000, -0.0003215800000000, 0.0008477300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0032515400000000, 0.0023654600000000, 0.0064962200000000 ] - [ 0.0004865500000000, -0.0002128600000000, -0.0004055500000000 ] - [ -0.0009190800000000, 0.0000859800000000, 0.0009511500000000 ] - [ 0.0000343100000000, 0.0005607200000000, -0.0003655400000000 ] - [ -0.0003154700000000, -0.0008527900000000, -0.0011801500000000 ] - [ 0.0018022400000000, -0.0074114500000000, 0.0082074000000000 ] - [ 0.0006920500000000, -0.0014380900000000, 0.0017400300000000 ] - [ -0.0007307100000000, -0.0000413900000000, -0.0006442300000000 ] - [ 0.0021720600000000, -0.0000961600000000, -0.0005910900000000 ] - [ -0.0004108800000000, 0.0009172600000000, 0.0006123000000000 ] - [ -0.0006173900000000, 0.0008758100000000, -0.0009185400000000 ] - [ 0.0077928200000000, 0.0090744100000000, 0.0108502200000000 ] - [ -0.0004467600000000, 0.0002962700000000, 0.0000109600000000 ] - [ 0.0000483600000000, -0.0000396700000000, -0.0004627400000000 ] - [ -0.0000710900000000, 0.0000288300000000, -0.0005533300000000 ] - [ 0.0000891000000000, 0.0002613200000000, -0.0001890000000000 ] - [ -0.0257542900000000, 0.0119864100000000, 0.0219054200000000 ] - [ 0.0015313700000000, -0.0005439500000000, -0.0039669400000000 ] - [ -0.0018788100000000, -0.0001814800000000, -0.0002580100000000 ] - [ -0.0001646900000000, 0.0002231400000000, -0.0003666700000000 ] - [ 0.0135142600000000, -0.0184352200000000, -0.0678678900000000 ] - [ 0.0001648200000000, 0.0002216900000000, 0.0005310300000000 ] - [ -0.0009538500000000, 0.0005301900000000, -0.0001635200000000 ] - [ 0.0007448100000000, -0.0002475500000000, 0.0012708900000000 ] - [ -0.0000081200000000, 0.0004774500000000, 0.0001802300000000 ] - [ -0.0007612300000000, 0.0010360300000000, -0.0003667500000000 ] - [ 0.0006034400000000, -0.0003703300000000, 0.0001921000000000 ] - [ 0.0006973700000000, -0.0003762200000000, 0.0003305100000000 ] - [ 0.0039912800000000, -0.0022079200000000, 0.0036510700000000 ] - [ -0.0021133500000000, 0.0012133800000000, 0.0037065100000000 ] - [ 0.0012947100000000, 0.0009710500000000, -0.0004991400000000 ] - [ 0.0004837100000000, 0.0001097700000000, 0.0003935800000000 ] - [ 0.0002308500000000, 0.0000313700000000, 0.0003309900000000 ] - [ -0.0001285900000000, 0.0003416500000000, 0.0001896500000000 ] - [ -0.0014444800000000, -0.0024455800000000, -0.0000012800000000 ] - [ -0.0004817100000000, 0.0004079300000000, 0.0010204400000000 ] - [ -0.0003503300000000, 0.0000518300000000, 0.0005208100000000 ] - [ 0.0001658400000000, -0.0007690500000000, -0.0012515600000000 ] - [ -0.0003195500000000, -0.0005321300000000, -0.0013181600000000 ] - [ -0.0005890200000000, 0.0001584600000000, 0.0018539300000000 ] - [ 0.0001036900000000, -0.0001770900000000, 0.0002400100000000 ] - [ -0.0032639100000000, -0.0014814800000000, 0.0003374200000000 ] - [ -0.0061933500000000, 0.0024745300000000, 0.0048516400000000 ] - [ 0.0032554500000000, -0.0012656200000000, 0.0085209500000000 ] - [ 0.0029546400000000, 0.0003132800000000, -0.0013227100000000 ] - [ 0.0001185100000000, -0.0005075900000000, 0.0018542500000000 ] - [ 0.0018859600000000, 0.0050742500000000, 0.0012943400000000 ] - [ -0.0001930700000000, -0.0004548600000000, 0.0006487700000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0024435800000000, -0.0023489000000000, -0.0062235200000000 ] - [ 0.0004420700000000, 0.0002701800000000, 0.0007095800000000 ] - [ 0.0003903600000000, 0.0007013200000000, -0.0006565100000000 ] - [ -0.0005642900000000, 0.0002388800000000, 0.0006723600000000 ] - [ 0.0008545100000000, 0.0000675300000000, 0.0014798900000000 ] - [ -0.0012711700000000, 0.0063818300000000, -0.0078338600000000 ] - [ -0.0011083200000000, 0.0005982500000000, -0.0014467200000000 ] - [ 0.0003192500000000, -0.0008084700000000, 0.0009428600000000 ] - [ -0.0017740300000000, 0.0009482300000000, 0.0008843900000000 ] - [ 0.0008250200000000, -0.0000761200000000, -0.0003107000000000 ] - [ -0.0003130000000000, -0.0009476100000000, 0.0012157200000000 ] - [ -0.0085402900000000, -0.0088757600000000, -0.0104465800000000 ] - [ 0.0004631500000000, -0.0003310100000000, -0.0007856300000000 ] - [ -0.0000343200000000, 0.0000071700000000, -0.0003145700000000 ] - [ 0.0000580700000000, 0.0000055300000000, -0.0002211800000000 ] - [ -0.0000993400000000, -0.0002243200000000, -0.0005848400000000 ] - [ 0.0262240700000000, -0.0122277000000000, -0.0225960300000000 ] - [ -0.0015073000000000, 0.0005362000000000, 0.0031834500000000 ] - [ 0.0018847800000000, 0.0001975300000000, -0.0005385300000000 ] - [ 0.0001422300000000, -0.0002138300000000, -0.0004356400000000 ] - [ -0.0137385100000000, 0.0192297200000000, 0.0677783300000000 ] - [ 0.0001694300000000, 0.0002493900000000, -0.0003931500000000 ] - [ 0.0009578200000000, -0.0005358800000000, 0.0008827100000000 ] - [ -0.0007485500000000, 0.0002468900000000, -0.0005748500000000 ] - [ 0.0000050100000000, 0.0002498200000000, -0.0003371700000000 ] - [ 0.0007562200000000, -0.0003060900000000, 0.0002107000000000 ] - [ -0.0000386000000000, 0.0003244000000000, -0.0000463300000000 ] - [ -0.0001222500000000, 0.0003229600000000, -0.0001849800000000 ] - [ -0.0043883700000000, 0.0017702000000000, -0.0035685300000000 ] - [ 0.0017603800000000, -0.0016708900000000, -0.0035136800000000 ] - [ -0.0006562800000000, -0.0005916300000000, 0.0003437900000000 ] - [ 0.0001529300000000, 0.0002648700000000, -0.0005478500000000 ] - [ -0.0004687300000000, 0.0004895300000000, -0.0001843500000000 ] - [ -0.0001099100000000, 0.0001807000000000, -0.0000491800000000 ] - [ 0.0008054500000000, 0.0028488300000000, -0.0001572500000000 ] - [ -0.0001622600000000, -0.0000193900000000, -0.0011911000000000 ] - [ -0.0002842200000000, -0.0004286500000000, -0.0006770100000000 ] - [ -0.0007996200000000, 0.0003924300000000, 0.0010928300000000 ] - [ -0.0002384900000000, 0.0005645000000000, 0.0014741300000000 ] - [ 0.0000146000000000, -0.0001153300000000, -0.0017032500000000 ] - [ 0.0005421400000000, -0.0002073300000000, -0.0003972300000000 ] - [ 0.0038782300000000, 0.0010710200000000, -0.0004889000000000 ] - [ 0.0062706200000000, -0.0025034700000000, -0.0042418600000000 ] - [ -0.0031903300000000, 0.0012436200000000, -0.0077181500000000 ] - [ -0.0027352000000000, -0.0008358800000000, 0.0014694000000000 ] - [ 0.0001283200000000, -0.0000075300000000, -0.0017031200000000 ] - [ -0.0019037100000000, -0.0058485900000000, -0.0014523500000000 ] - [ 0.0001960000000000, -0.0002771600000000, -0.0008155500000000 ]- atom: 23 displacement: [ 0.0100000000000000, -0.0000000000408572, 0.0000000000000000 ] forces: - [ 0.0022049100000000, -0.0024747000000000, -0.0000965500000000 ] - [ 0.0024561800000000, 0.0005958900000000, 0.0000222900000000 ] - [ 0.0085992600000000, 0.0062238800000000, -0.0032710900000000 ] - [ 0.0001065300000000, -0.0010402600000000, -0.0006099800000000 ] - [ 0.0004140400000000, -0.0001471400000000, 0.0000729800000000 ] - [ 0.0006940300000000, 0.0008831100000000, -0.0000217700000000 ] - [ 0.0117844300000000, -0.0047286200000000, 0.0035636000000000 ] - [ -0.0008201800000000, 0.0005932800000000, 0.0010460400000000 ] - [ 0.0004329100000000, 0.0000809200000000, 0.0005209500000000 ] - [ 0.0002753600000000, -0.0014685700000000, -0.0000358900000000 ] - [ -0.0007792400000000, -0.0000838800000000, -0.0001328700000000 ] - [ -0.0029413600000000, 0.0000282000000000, 0.0004900200000000 ] - [ 0.0006163100000000, -0.0003681400000000, -0.0003735700000000 ] - [ 0.0000141500000000, -0.0000951100000000, -0.0003776700000000 ] - [ -0.0001112600000000, 0.0000652600000000, -0.0003739200000000 ] - [ -0.0007255400000000, 0.0002961600000000, -0.0003717300000000 ] - [ -0.0017799700000000, -0.0012593100000000, -0.0003805300000000 ] - [ -0.0005713500000000, 0.0000565800000000, -0.0003975900000000 ] - [ -0.0003958900000000, 0.0001824500000000, -0.0003785700000000 ] - [ 0.0079613300000000, 0.0001354700000000, -0.0006116000000000 ] - [ 0.0032148600000000, -0.0008590900000000, -0.0008840700000000 ] - [ 0.0006119200000000, -0.0002754900000000, 0.0008255200000000 ] - [ -0.0440211600000000, -0.0003996400000000, 0.0007840100000000 ] - [ -0.0001369000000000, -0.0000030500000000, 0.0003398800000000 ] - [ 0.0001528500000000, 0.0002964500000000, -0.0005762300000000 ] - [ 0.0024878900000000, 0.0020139100000000, 0.0012478300000000 ] - [ -0.0009355200000000, -0.0001199100000000, 0.0005801400000000 ] - [ -0.0010229100000000, -0.0003477700000000, -0.0008701400000000 ] - [ 0.0004419300000000, -0.0007665000000000, -0.0031309300000000 ] - [ 0.0007374100000000, -0.0010525300000000, 0.0063194100000000 ] - [ 0.0013433000000000, 0.0019841300000000, 0.0002294900000000 ] - [ 0.0004342400000000, 0.0008296500000000, -0.0001002100000000 ] - [ -0.0000343600000000, 0.0014865200000000, 0.0027808700000000 ] - [ 0.0001097200000000, 0.0015619100000000, -0.0051753100000000 ] - [ 0.0027587400000000, 0.0000949400000000, -0.0004500900000000 ] - [ 0.0004333500000000, 0.0004547200000000, -0.0000413100000000 ] - [ -0.0003233900000000, -0.0002241100000000, 0.0005338700000000 ] - [ 0.0021687900000000, -0.0014355500000000, -0.0014380900000000 ] - [ -0.0001611200000000, 0.0001171800000000, 0.0001006000000000 ] - [ -0.0003209300000000, -0.0001012600000000, -0.0000770700000000 ] - [ 0.0003926800000000, -0.0002739500000000, -0.0002359000000000 ] - [ 0.0002704700000000, -0.0001929200000000, -0.0000550400000000 ] - [ 0.0002829800000000, 0.0000828400000000, 0.0003357500000000 ] - [ 0.0002814400000000, -0.0000785600000000, 0.0003386500000000 ] - [ 0.0026778700000000, 0.0017951000000000, 0.0010147200000000 ] - [ 0.0006452700000000, -0.0001271700000000, -0.0005052900000000 ] - [ 0.0001950400000000, -0.0013793500000000, -0.0000458200000000 ] - [ -0.0001191200000000, -0.0005559500000000, -0.0001277900000000 ]- atom: 23 displacement: [ -0.0100000000000000, 0.0000000000408572, 0.0000000000000000 ] forces: - [ -0.0013163100000000, 0.0023213400000000, 0.0004027100000000 ] - [ -0.0015496700000000, -0.0008354100000000, 0.0002965800000000 ] - [ -0.0086411700000000, -0.0050070000000000, 0.0033594600000000 ] - [ -0.0003648400000000, 0.0019549300000000, 0.0009240500000000 ] - [ -0.0000870300000000, -0.0007597300000000, 0.0002456100000000 ] - [ -0.0004330700000000, -0.0017895000000000, 0.0003039900000000 ] - [ -0.0130304500000000, 0.0043048200000000, -0.0035885300000000 ] - [ 0.0001631700000000, -0.0012637300000000, -0.0007305700000000 ] - [ 0.0001783000000000, 0.0006227300000000, -0.0002050200000000 ] - [ 0.0003815000000000, 0.0021337100000000, 0.0003219600000000 ] - [ -0.0001290600000000, 0.0002726800000000, 0.0004481400000000 ] - [ 0.0020388900000000, 0.0002100900000000, -0.0002117700000000 ] - [ -0.0006063100000000, 0.0003346400000000, -0.0003554100000000 ] - [ -0.0000003300000000, 0.0000597700000000, -0.0004439400000000 ] - [ 0.0000972600000000, -0.0000339000000000, -0.0004605500000000 ] - [ 0.0007120000000000, -0.0002649300000000, -0.0003526800000000 ] - [ 0.0017705800000000, 0.0012597800000000, -0.0003218500000000 ] - [ 0.0005797600000000, -0.0000649800000000, -0.0003399700000000 ] - [ 0.0003758500000000, -0.0001478900000000, -0.0003280400000000 ] - [ -0.0080338600000000, -0.0000263200000000, -0.0005553400000000 ] - [ -0.0027424900000000, 0.0012723600000000, 0.0009713100000000 ] - [ -0.0001782200000000, 0.0007342400000000, -0.0007258100000000 ] - [ 0.0445444500000000, -0.0003996200000000, 0.0009209200000000 ] - [ 0.0001398400000000, -0.0000030200000000, 0.0004677100000000 ] - [ -0.0004093400000000, 0.0003240200000000, 0.0003969500000000 ] - [ -0.0025289000000000, -0.0012908800000000, -0.0014027900000000 ] - [ 0.0015147600000000, 0.0000077200000000, -0.0005213500000000 ] - [ 0.0016380900000000, 0.0002062300000000, 0.0009887300000000 ] - [ -0.0009010300000000, 0.0003179400000000, 0.0032623300000000 ] - [ -0.0011727900000000, 0.0005845900000000, -0.0062046500000000 ] - [ -0.0008258700000000, -0.0014967700000000, -0.0003995800000000 ] - [ 0.0001476200000000, -0.0004098000000000, -0.0000753600000000 ] - [ -0.0001356900000000, -0.0008831700000000, -0.0026665800000000 ] - [ -0.0002798300000000, -0.0009800400000000, 0.0053051500000000 ] - [ -0.0034256300000000, 0.0001275500000000, 0.0002756200000000 ] - [ -0.0010891500000000, -0.0001404000000000, -0.0001365700000000 ] - [ -0.0000934800000000, -0.0003223900000000, -0.0007169800000000 ] - [ -0.0027687100000000, 0.0010377100000000, 0.0012720000000000 ] - [ -0.0004377100000000, 0.0000142200000000, 0.0000105400000000 ] - [ -0.0002907600000000, 0.0002598900000000, 0.0001827500000000 ] - [ 0.0002811700000000, 0.0001682500000000, 0.0000627100000000 ] - [ 0.0003708500000000, -0.0001081000000000, -0.0001241600000000 ] - [ -0.0002845600000000, -0.0000798800000000, 0.0004637000000000 ] - [ -0.0002858400000000, 0.0000850100000000, 0.0004764900000000 ] - [ -0.0025467600000000, -0.0024216900000000, -0.0009227700000000 ] - [ -0.0004686600000000, -0.0004761400000000, 0.0006105300000000 ] - [ -0.0000580000000000, 0.0007363000000000, -0.0001301400000000 ] - [ 0.0001814600000000, -0.0001452400000000, -0.0000495200000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016791600000000, 0.0019176600000000, 0.0055794400000000 ] - [ 0.0004544500000000, 0.0015239400000000, -0.0011830700000000 ] - [ -0.0025003200000000, 0.0004953600000000, 0.0055794400000000 ] - [ -0.0015469900000000, -0.0003684100000000, -0.0011830700000000 ] - [ 0.0000263200000000, 0.0006121700000000, -0.0011166800000000 ] - [ 0.0004074100000000, -0.0011375700000000, 0.0015693700000000 ] - [ 0.0008211600000000, -0.0024130200000000, 0.0055794400000000 ] - [ 0.0010925500000000, -0.0011555300000000, -0.0011830700000000 ] - [ -0.0005433200000000, -0.0002833000000000, -0.0011166800000000 ] - [ 0.0007814600000000, 0.0009216200000000, 0.0015693700000000 ] - [ 0.0005170000000000, -0.0003288800000000, -0.0011166800000000 ] - [ -0.0011888700000000, 0.0002159600000000, 0.0015693700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004589300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004366100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005407000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000197300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003720000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000041100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011752900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1139176900000000 ] - [ 0.0001345900000000, -0.0000684700000000, -0.0004435900000000 ] - [ 0.0003432400000000, -0.0002328500000000, 0.0010065100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1657531600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007749700000000 ] - [ 0.0000228100000000, 0.0005227200000000, 0.0008160600000000 ] - [ 0.0010422000000000, 0.0010304000000000, -0.0011959800000000 ] - [ 0.0023409400000000, -0.0055156700000000, 0.0081568500000000 ] - [ 0.0000690300000000, 0.0012843000000000, 0.0047045400000000 ] - [ -0.0059471800000000, 0.0007305200000000, 0.0081568500000000 ] - [ 0.0010777200000000, -0.0007019300000000, 0.0047045400000000 ] - [ 0.0001410900000000, -0.0010307500000000, -0.0004911800000000 ] - [ 0.0001470300000000, -0.0002154900000000, 0.0002263600000000 ] - [ 0.0036062400000000, 0.0047851400000000, 0.0081568500000000 ] - [ -0.0011467500000000, -0.0005823600000000, 0.0047045400000000 ] - [ 0.0008221100000000, 0.0006375700000000, -0.0004911800000000 ] - [ 0.0001131000000000, 0.0002350700000000, 0.0002263600000000 ] - [ -0.0004640900000000, -0.0002416100000000, 0.0008160600000000 ] - [ -0.0014134500000000, 0.0003873700000000, -0.0011959800000000 ] - [ -0.0000080000000000, 0.0001507900000000, -0.0004435900000000 ] - [ 0.0000300300000000, 0.0004136800000000, 0.0010065100000000 ] - [ 0.0004412900000000, -0.0002811100000000, 0.0008160600000000 ] - [ 0.0003712600000000, -0.0014177700000000, -0.0011959800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005929300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005890800000000 ] - [ -0.0001265900000000, -0.0000823200000000, -0.0004435900000000 ] - [ -0.0003732700000000, -0.0001808300000000, 0.0010065100000000 ] - [ -0.0009632000000000, 0.0003931900000000, -0.0004911800000000 ] - [ -0.0002601300000000, -0.0000195900000000, 0.0002263600000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007249500000000, -0.0019742400000000, -0.0053030900000000 ] - [ 0.0004902300000000, -0.0013997800000000, 0.0014535500000000 ] - [ 0.0020722100000000, 0.0003593000000000, -0.0053030900000000 ] - [ 0.0009671300000000, 0.0011244400000000, 0.0014535500000000 ] - [ 0.0005321600000000, -0.0013741000000000, 0.0013975500000000 ] - [ 0.0001483900000000, 0.0003586800000000, -0.0012449600000000 ] - [ -0.0013472700000000, 0.0016149400000000, -0.0053030900000000 ] - [ -0.0014573600000000, 0.0002753400000000, 0.0014535500000000 ] - [ 0.0009239300000000, 0.0011479100000000, 0.0013975500000000 ] - [ -0.0003848200000000, -0.0000508300000000, -0.0012449600000000 ] - [ -0.0014560800000000, 0.0002261900000000, 0.0013975500000000 ] - [ 0.0002364300000000, -0.0003078500000000, -0.0012449600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003363900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003538700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002492000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007688500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004417100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007905800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002722100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1092162900000000 ] - [ 0.0001764700000000, 0.0005444200000000, 0.0006000500000000 ] - [ -0.0000197300000000, 0.0006986000000000, -0.0008408200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1608919200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000436800000000 ] - [ -0.0000564700000000, 0.0002016400000000, -0.0009546600000000 ] - [ -0.0010656500000000, -0.0003001000000000, 0.0010244600000000 ] - [ -0.0018020400000000, 0.0055696000000000, -0.0080849200000000 ] - [ 0.0004803100000000, -0.0012166600000000, -0.0043922600000000 ] - [ 0.0057244300000000, -0.0012241900000000, -0.0080849200000000 ] - [ -0.0012938200000000, 0.0001923700000000, -0.0043922600000000 ] - [ 0.0004690900000000, 0.0014299300000000, 0.0003316900000000 ] - [ 0.0004661400000000, 0.0006017000000000, -0.0003807800000000 ] - [ -0.0039224000000000, -0.0043454100000000, -0.0080849200000000 ] - [ 0.0008135100000000, 0.0010242900000000, -0.0043922600000000 ] - [ -0.0014729000000000, -0.0003087200000000, 0.0003316900000000 ] - [ -0.0007541600000000, 0.0001028400000000, -0.0003807800000000 ] - [ -0.0001463900000000, -0.0001497200000000, -0.0009546600000000 ] - [ 0.0007927200000000, -0.0007728300000000, 0.0010244600000000 ] - [ -0.0005597200000000, -0.0001193800000000, 0.0006000500000000 ] - [ -0.0005951400000000, -0.0003663800000000, -0.0008408200000000 ] - [ 0.0002028600000000, -0.0000519200000000, -0.0009546600000000 ] - [ 0.0002729300000000, 0.0010729300000000, 0.0010244600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001113700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001076400000000 ] - [ 0.0003832500000000, -0.0004250400000000, 0.0006000500000000 ] - [ 0.0006148700000000, -0.0003322200000000, -0.0008408200000000 ] - [ 0.0010038100000000, -0.0011212100000000, 0.0003316900000000 ] - [ 0.0002880200000000, -0.0007045400000000, -0.0003807800000000 ]- atom: 25 displacement: [ 0.0100000000000000, -0.0000000000408572, 0.0000000000000000 ] forces: - [ 0.0003680200000000, -0.0002803400000000, 0.0000682700000000 ] - [ 0.0006946200000000, -0.0005159900000000, 0.0003435500000000 ] - [ 0.0028365700000000, -0.0001168800000000, 0.0014564200000000 ] - [ 0.0044346800000000, 0.0007093600000000, 0.0018984800000000 ] - [ -0.0012173900000000, -0.0012108800000000, 0.0003673200000000 ] - [ 0.0001062800000000, -0.0005109000000000, 0.0000929900000000 ] - [ -0.0020428900000000, -0.0007284500000000, 0.0001824300000000 ] - [ -0.0013519300000000, -0.0002499500000000, 0.0009489900000000 ] - [ 0.0035895200000000, -0.0026302900000000, 0.0006136700000000 ] - [ 0.0001411400000000, 0.0006591300000000, 0.0001827900000000 ] - [ 0.0118286100000000, -0.0103457200000000, 0.0013370000000000 ] - [ 0.0000516200000000, 0.0002281400000000, 0.0000539900000000 ] - [ 0.0004641600000000, 0.0001656200000000, 0.0007379400000000 ] - [ 0.0002166100000000, -0.0000819200000000, -0.0012905600000000 ] - [ 0.0500778800000000, 0.0204486500000000, -0.0018377800000000 ] - [ 0.0001121100000000, 0.0000002400000000, -0.0003930700000000 ] - [ 0.0001222000000000, 0.0000775100000000, -0.0010354000000000 ] - [ 0.0013856700000000, 0.0026001200000000, -0.0007176100000000 ] - [ -0.0004508700000000, -0.0007703500000000, -0.0000059800000000 ] - [ -0.0002217200000000, -0.0001452400000000, -0.0003871400000000 ] - [ 0.0000120400000000, 0.0000652000000000, 0.0000663500000000 ] - [ 0.0008265200000000, -0.0015402800000000, -0.0006834100000000 ] - [ 0.0001009800000000, 0.0000373900000000, 0.0004076600000000 ] - [ 0.0024046500000000, 0.0013497200000000, 0.0014119600000000 ] - [ -0.0997842900000000, -0.0043319300000000, -0.0031577600000000 ] - [ -0.0005734900000000, 0.0003983600000000, 0.0003906200000000 ] - [ 0.0072291600000000, 0.0014578400000000, -0.0027482100000000 ] - [ 0.0005847200000000, -0.0000853100000000, 0.0001799100000000 ] - [ 0.0000383500000000, 0.0039582800000000, -0.0018268800000000 ] - [ -0.0002709000000000, 0.0001598400000000, 0.0002670500000000 ] - [ -0.0002494300000000, 0.0004153400000000, 0.0000498500000000 ] - [ -0.0005281500000000, 0.0002485900000000, -0.0007229000000000 ] - [ -0.0002846300000000, -0.0003388900000000, -0.0001138100000000 ] - [ 0.0000367700000000, 0.0003612100000000, 0.0002238200000000 ] - [ 0.0005302600000000, -0.0008523800000000, 0.0037250500000000 ] - [ 0.0006206000000000, -0.0009115700000000, -0.0032508700000000 ] - [ 0.0096197300000000, -0.0005485700000000, -0.0005651100000000 ] - [ -0.0001136200000000, -0.0000157100000000, -0.0002461600000000 ] - [ -0.0002183000000000, -0.0001783100000000, 0.0001725500000000 ] - [ 0.0031388100000000, -0.0059088900000000, 0.0029419900000000 ] - [ 0.0038593400000000, 0.0038206700000000, -0.0001861500000000 ] - [ 0.0002229900000000, -0.0001909400000000, -0.0001414600000000 ] - [ 0.0002741900000000, -0.0014495700000000, 0.0013589100000000 ] - [ -0.0000431000000000, -0.0006348000000000, 0.0006418400000000 ] - [ 0.0003100500000000, -0.0005360800000000, 0.0003008000000000 ] - [ 0.0013313100000000, -0.0014602300000000, -0.0006677200000000 ] - [ -0.0001106800000000, -0.0004494300000000, -0.0002424800000000 ] - [ -0.0001087800000000, -0.0001414400000000, -0.0002017400000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000408572, 0.0000000000000000 ] forces: - [ 0.0005711400000000, 0.0003370300000000, 0.0002398500000000 ] - [ 0.0002454400000000, 0.0005858200000000, -0.0000574500000000 ] - [ -0.0033478300000000, 0.0009016500000000, -0.0011500700000000 ] - [ -0.0049324300000000, 0.0000709000000000, -0.0015646500000000 ] - [ 0.0017883000000000, 0.0004269300000000, -0.0000659100000000 ] - [ 0.0004150200000000, -0.0002753300000000, 0.0002055700000000 ] - [ 0.0016176800000000, -0.0001138100000000, 0.0001197000000000 ] - [ 0.0009346800000000, -0.0006011800000000, -0.0006514100000000 ] - [ -0.0031705900000000, 0.0033841700000000, -0.0003349700000000 ] - [ 0.0002769300000000, 0.0001856000000000, 0.0001142900000000 ] - [ -0.0125624800000000, 0.0098484000000000, -0.0010163600000000 ] - [ -0.0009856500000000, -0.0002862800000000, 0.0002431500000000 ] - [ -0.0004541500000000, -0.0001997000000000, -0.0015153100000000 ] - [ -0.0002057800000000, 0.0000484100000000, 0.0005051400000000 ] - [ -0.0475295100000000, -0.0192136900000000, 0.0009253800000000 ] - [ -0.0001246400000000, 0.0000353500000000, -0.0003875000000000 ] - [ -0.0001209300000000, -0.0000760600000000, 0.0002484400000000 ] - [ -0.0014026900000000, -0.0026037900000000, -0.0000721400000000 ] - [ 0.0004422600000000, 0.0007719800000000, -0.0007860200000000 ] - [ 0.0002221900000000, 0.0001427900000000, -0.0003983400000000 ] - [ 0.0003230100000000, 0.0003989300000000, 0.0000708800000000 ] - [ -0.0005117500000000, 0.0020254000000000, 0.0008273400000000 ] - [ -0.0000984900000000, -0.0000360100000000, 0.0003098800000000 ] - [ -0.0024356800000000, -0.0013840900000000, -0.0007181300000000 ] - [ 0.0969150500000000, 0.0043978900000000, 0.0031047300000000 ] - [ 0.0005598200000000, 0.0003317200000000, -0.0005494100000000 ] - [ -0.0067770400000000, -0.0015255000000000, 0.0029554100000000 ] - [ -0.0000077400000000, 0.0000337300000000, -0.0000381400000000 ] - [ -0.0003598200000000, -0.0044111800000000, 0.0019557700000000 ] - [ -0.0000663300000000, -0.0006254500000000, -0.0001295200000000 ] - [ 0.0008741400000000, -0.0000340900000000, -0.0002124000000000 ] - [ 0.0011564800000000, 0.0001332500000000, 0.0005806000000000 ] - [ 0.0000440800000000, 0.0008589600000000, 0.0002570200000000 ] - [ -0.0002770600000000, 0.0001600500000000, -0.0000835100000000 ] - [ -0.0011655400000000, 0.0012124700000000, -0.0038509600000000 ] - [ -0.0012510300000000, 0.0012693800000000, 0.0030625600000000 ] - [ -0.0100768800000000, 0.0001199800000000, 0.0004035600000000 ] - [ -0.0005114900000000, -0.0003658900000000, 0.0000906800000000 ] - [ -0.0003506300000000, 0.0002288600000000, -0.0000291100000000 ] - [ -0.0037328400000000, 0.0060345600000000, -0.0028464600000000 ] - [ -0.0031969700000000, -0.0041454700000000, 0.0000328800000000 ] - [ 0.0004206800000000, -0.0001848100000000, -0.0000164500000000 ] - [ -0.0002724000000000, 0.0014338500000000, -0.0006343400000000 ] - [ 0.0000423300000000, 0.0006388100000000, 0.0000697100000000 ] - [ -0.0000690100000000, 0.0000100300000000, -0.0001570300000000 ] - [ -0.0010824700000000, 0.0009197800000000, 0.0008140600000000 ] - [ 0.0001153000000000, -0.0002742800000000, 0.0000775800000000 ] - [ 0.0001153400000000, -0.0005900800000000, 0.0000513700000000 ]- atom: 25 displacement: [ -0.0049999999650037, 0.0086602540580495, 0.0000000000000000 ] forces: - [ -0.0010287300000000, -0.0010873100000000, 0.0001191000000000 ] - [ -0.0003216300000000, -0.0006431300000000, 0.0009056300000000 ] - [ -0.0017487000000000, 0.0040669000000000, -0.0008279000000000 ] - [ -0.0032191800000000, 0.0040860300000000, -0.0013125500000000 ] - [ 0.0005625800000000, 0.0008292600000000, -0.0004316600000000 ] - [ 0.0002453400000000, -0.0000686200000000, 0.0002073600000000 ] - [ 0.0015437500000000, -0.0005992100000000, 0.0001668800000000 ] - [ 0.0008409500000000, -0.0003583800000000, -0.0005234600000000 ] - [ -0.0021246400000000, 0.0212878700000000, 0.0014667500000000 ] - [ 0.0006633400000000, 0.0003426500000000, 0.0000260800000000 ] - [ -0.0170489300000000, 0.0206836000000000, -0.0023423800000000 ] - [ -0.0009369700000000, -0.0007101100000000, -0.0000444700000000 ] - [ -0.0001984100000000, 0.0001141800000000, -0.0006543000000000 ] - [ -0.0000109300000000, 0.0001511100000000, -0.0002077900000000 ] - [ -0.0073627700000000, -0.0044569400000000, 0.0009851200000000 ] - [ -0.0000710300000000, 0.0001093700000000, -0.0004519100000000 ] - [ 0.0001666000000000, 0.0000881600000000, 0.0002691900000000 ] - [ -0.0007510200000000, -0.0028722500000000, -0.0002661900000000 ] - [ -0.0015808300000000, 0.0002117400000000, 0.0000310100000000 ] - [ 0.0000926100000000, 0.0000421700000000, -0.0004807000000000 ] - [ 0.0001777500000000, 0.0003686800000000, 0.0001758800000000 ] - [ -0.0002307400000000, 0.0028237200000000, 0.0010293600000000 ] - [ -0.0001230900000000, 0.0000246900000000, 0.0004647700000000 ] - [ 0.0001979100000000, 0.0000685100000000, 0.0003951900000000 ] - [ 0.0450445500000000, -0.0714285000000000, 0.0057405100000000 ] - [ 0.0003301500000000, -0.0001216800000000, -0.0000394400000000 ] - [ -0.0028906700000000, -0.0014255700000000, 0.0012004900000000 ] - [ 0.0005059400000000, 0.0000173100000000, 0.0002390800000000 ] - [ 0.0041412900000000, 0.0056494100000000, -0.0037070200000000 ] - [ 0.0000109700000000, -0.0004066400000000, 0.0000552600000000 ] - [ 0.0018405300000000, 0.0021223400000000, 0.0044602700000000 ] - [ 0.0007234400000000, 0.0013763500000000, -0.0032373700000000 ] - [ 0.0009709000000000, 0.0028005400000000, 0.0012461400000000 ] - [ -0.0001075700000000, 0.0004697600000000, 0.0000924300000000 ] - [ -0.0015580200000000, 0.0004995400000000, -0.0042442800000000 ] - [ -0.0027593900000000, 0.0015216500000000, 0.0044047600000000 ] - [ -0.0073755800000000, -0.0001726300000000, -0.0001621800000000 ] - [ -0.0006672500000000, -0.0004788900000000, 0.0002094300000000 ] - [ -0.0004872500000000, 0.0000950800000000, -0.0001412000000000 ] - [ -0.0056442700000000, 0.0061062200000000, -0.0035207800000000 ] - [ 0.0038503000000000, 0.0030887800000000, -0.0003895600000000 ] - [ 0.0007486800000000, -0.0001755800000000, -0.0001438400000000 ] - [ -0.0010062500000000, 0.0029510700000000, -0.0007863600000000 ] - [ -0.0001195300000000, 0.0007894800000000, -0.0000923700000000 ] - [ -0.0003163900000000, 0.0003436000000000, -0.0001152600000000 ] - [ -0.0031664800000000, 0.0033604200000000, 0.0003141700000000 ] - [ 0.0002341800000000, -0.0006649800000000, 0.0000116300000000 ] - [ -0.0000355100000000, -0.0008197800000000, -0.0000935100000000 ]- atom: 25 displacement: [ 0.0049999999650037, -0.0086602540580495, 0.0000000000000000 ] forces: - [ 0.0019576200000000, 0.0011485800000000, 0.0001814900000000 ] - [ 0.0012686300000000, 0.0007054600000000, -0.0006048000000000 ] - [ 0.0012259600000000, -0.0032831700000000, 0.0011616500000000 ] - [ 0.0026920600000000, -0.0033086900000000, 0.0016087400000000 ] - [ -0.0000240300000000, -0.0016020200000000, 0.0007330000000000 ] - [ 0.0002808700000000, -0.0007103100000000, 0.0000895500000000 ] - [ -0.0019614000000000, -0.0002560800000000, 0.0001264300000000 ] - [ -0.0012617800000000, -0.0004963500000000, 0.0008267200000000 ] - [ 0.0024515900000000, -0.0191234500000000, -0.0011128000000000 ] - [ -0.0002519400000000, 0.0005045800000000, 0.0002684900000000 ] - [ 0.0171774000000000, -0.0221245800000000, 0.0027583600000000 ] - [ 0.0000038500000000, 0.0006444300000000, 0.0003370400000000 ] - [ 0.0002091300000000, -0.0001485000000000, -0.0001265000000000 ] - [ 0.0000206100000000, -0.0001862300000000, -0.0005695600000000 ] - [ 0.0071356900000000, 0.0044882800000000, -0.0017600600000000 ] - [ 0.0000595700000000, -0.0000733200000000, -0.0003250800000000 ] - [ -0.0001672200000000, -0.0000908900000000, -0.0010882200000000 ] - [ 0.0007581600000000, 0.0029047300000000, -0.0005154500000000 ] - [ 0.0015481900000000, -0.0002190600000000, -0.0008031900000000 ] - [ -0.0000942100000000, -0.0000482300000000, -0.0003127600000000 ] - [ 0.0001504800000000, 0.0000941800000000, -0.0000320200000000 ] - [ 0.0005444200000000, -0.0023694800000000, -0.0008958600000000 ] - [ 0.0001279500000000, -0.0000223400000000, 0.0002472600000000 ] - [ -0.0001802900000000, -0.0000609500000000, 0.0003178600000000 ] - [ -0.0457793800000000, 0.0722291700000000, -0.0060751200000000 ] - [ -0.0003251900000000, 0.0008587000000000, -0.0001158900000000 ] - [ 0.0034564600000000, 0.0013736100000000, -0.0010542500000000 ] - [ 0.0000739700000000, -0.0000688700000000, -0.0000846500000000 ] - [ -0.0044834400000000, -0.0061073600000000, 0.0038532800000000 ] - [ -0.0003430500000000, -0.0000454900000000, 0.0000917300000000 ] - [ -0.0011872300000000, -0.0017587600000000, -0.0046024500000000 ] - [ -0.0000796900000000, -0.0010165000000000, 0.0030679200000000 ] - [ -0.0011886200000000, -0.0022442900000000, -0.0010869900000000 ] - [ -0.0001287900000000, 0.0000494100000000, 0.0000572300000000 ] - [ 0.0009158300000000, -0.0000988600000000, 0.0041234800000000 ] - [ 0.0021155800000000, -0.0011222600000000, -0.0045919000000000 ] - [ 0.0067619300000000, -0.0001879300000000, 0.0000057200000000 ] - [ 0.0000218300000000, 0.0001118200000000, -0.0003633100000000 ] - [ -0.0000722200000000, -0.0000515700000000, 0.0002929900000000 ] - [ 0.0050115800000000, -0.0060323100000000, 0.0036171400000000 ] - [ -0.0032050400000000, -0.0035109000000000, 0.0002315700000000 ] - [ -0.0001071700000000, -0.0002254200000000, -0.0000151000000000 ] - [ 0.0009939900000000, -0.0029857300000000, 0.0015300500000000 ] - [ 0.0001185100000000, -0.0007910600000000, 0.0007968400000000 ] - [ 0.0005572700000000, -0.0008606100000000, 0.0002632800000000 ] - [ 0.0034151100000000, -0.0038918800000000, -0.0002135100000000 ] - [ -0.0002420200000000, -0.0000732800000000, -0.0001708000000000 ] - [ 0.0000284900000000, 0.0000838400000000, -0.0000675300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004614600000000, -0.0007825200000000, -0.0003249900000000 ] - [ 0.0014887900000000, 0.0004954700000000, 0.0006647200000000 ] - [ 0.0005683000000000, 0.0009913100000000, -0.0011641700000000 ] - [ 0.0008927700000000, 0.0018153700000000, 0.0161824700000000 ] - [ -0.0003390700000000, -0.0008638900000000, 0.0012811400000000 ] - [ 0.0000067600000000, 0.0001022700000000, -0.0009004900000000 ] - [ -0.0014345000000000, -0.0004759900000000, -0.0002990200000000 ] - [ 0.0010983200000000, -0.0003694700000000, 0.0008996200000000 ] - [ 0.0020326700000000, 0.0013920000000000, 0.0053248700000000 ] - [ 0.0002482700000000, 0.0005823000000000, -0.0031469600000000 ] - [ -0.0005650600000000, -0.0008584400000000, 0.0053260100000000 ] - [ -0.0005605200000000, -0.0003561200000000, -0.0030770800000000 ] - [ 0.0005780600000000, 0.0001934600000000, 0.0006092500000000 ] - [ -0.0006613700000000, -0.0001398100000000, 0.0004510400000000 ] - [ -0.0022673800000000, -0.0009164800000000, 0.0045075400000000 ] - [ -0.0000522800000000, -0.0000296100000000, -0.0006941800000000 ] - [ 0.0003213300000000, 0.0001935800000000, -0.0000362500000000 ] - [ 0.0008349000000000, 0.0011722700000000, -0.0007983500000000 ] - [ 0.0004072200000000, 0.0001329600000000, 0.0016942700000000 ] - [ -0.0002056900000000, -0.0005501600000000, -0.0021896100000000 ] - [ 0.0002649100000000, 0.0003455700000000, 0.0003225700000000 ] - [ 0.0004020100000000, -0.0002874100000000, -0.0002181700000000 ] - [ -0.0004879200000000, -0.0004529800000000, 0.0012439700000000 ] - [ 0.0013201900000000, 0.0007997100000000, -0.0007449700000000 ] - [ -0.0027809200000000, 0.0055016400000000, -0.0499567000000000 ] - [ 0.0004935600000000, 0.0006911500000000, 0.0040673900000000 ] - [ -0.0029256900000000, -0.0006210400000000, 0.0001405800000000 ] - [ 0.0025997300000000, -0.0004585200000000, 0.0011681400000000 ] - [ -0.0024341400000000, -0.0054587600000000, 0.0014312100000000 ] - [ 0.0000465700000000, 0.0009472700000000, 0.0007969700000000 ] - [ 0.0016762200000000, 0.0046273300000000, 0.0048605600000000 ] - [ -0.0000600600000000, -0.0043957700000000, 0.0049134900000000 ] - [ -0.0002547800000000, 0.0001850800000000, -0.0003558300000000 ] - [ -0.0004094600000000, 0.0001769500000000, 0.0005397800000000 ] - [ 0.0028582400000000, -0.0023860100000000, 0.0049640700000000 ] - [ -0.0048267300000000, 0.0029618900000000, 0.0048156100000000 ] - [ 0.0000647100000000, -0.0000634800000000, -0.0025465700000000 ] - [ -0.0002051100000000, -0.0001751000000000, 0.0011268500000000 ] - [ -0.0007543100000000, 0.0005364000000000, 0.0003849200000000 ] - [ 0.0022101700000000, -0.0035292800000000, 0.0004911500000000 ] - [ 0.0002161800000000, 0.0003830000000000, -0.0025507600000000 ] - [ 0.0006058400000000, -0.0001825600000000, 0.0011282100000000 ] - [ -0.0000433900000000, 0.0003966000000000, -0.0000597300000000 ] - [ 0.0000371800000000, -0.0000358100000000, 0.0006675100000000 ] - [ 0.0000975700000000, -0.0007829800000000, 0.0006668300000000 ] - [ 0.0001048000000000, 0.0002177900000000, -0.0010934500000000 ] - [ 0.0001118300000000, -0.0002832900000000, -0.0002604700000000 ] - [ 0.0001427500000000, -0.0003858900000000, -0.0002530000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013884900000000, 0.0008180100000000, 0.0006400800000000 ] - [ -0.0005585000000000, -0.0004521200000000, -0.0003833400000000 ] - [ -0.0011744900000000, -0.0002367300000000, 0.0018945800000000 ] - [ -0.0016873800000000, -0.0011508200000000, -0.0169144600000000 ] - [ 0.0008622600000000, 0.0000778700000000, -0.0009806900000000 ] - [ 0.0005020700000000, -0.0009002200000000, 0.0012027100000000 ] - [ 0.0009912300000000, -0.0003616600000000, 0.0006157200000000 ] - [ -0.0015341600000000, -0.0004634100000000, -0.0006200300000000 ] - [ -0.0016234800000000, -0.0005796500000000, -0.0050244900000000 ] - [ 0.0001882800000000, 0.0002491600000000, 0.0034465100000000 ] - [ -0.0004296700000000, 0.0008381700000000, -0.0050535400000000 ] - [ -0.0003744300000000, 0.0003197600000000, 0.0033734500000000 ] - [ -0.0005610800000000, -0.0002267500000000, -0.0013801900000000 ] - [ 0.0006821000000000, 0.0001077800000000, -0.0012221900000000 ] - [ 0.0020655500000000, 0.0008754700000000, -0.0052260100000000 ] - [ 0.0000384300000000, 0.0000649000000000, -0.0000759600000000 ] - [ -0.0003195500000000, -0.0001917300000000, -0.0007283600000000 ] - [ -0.0008391400000000, -0.0011705900000000, 0.0000012600000000 ] - [ -0.0003981500000000, -0.0001245800000000, -0.0024976500000000 ] - [ 0.0002113800000000, 0.0005577400000000, 0.0014107300000000 ] - [ 0.0000755600000000, 0.0001140700000000, -0.0001863600000000 ] - [ -0.0000619800000000, 0.0007533900000000, 0.0003669800000000 ] - [ 0.0004788500000000, 0.0004422400000000, -0.0005330600000000 ] - [ -0.0013285600000000, -0.0008051700000000, 0.0014692400000000 ] - [ 0.0034827900000000, -0.0045246600000000, 0.0503757300000000 ] - [ -0.0004483800000000, 0.0000591700000000, -0.0042234400000000 ] - [ 0.0034819300000000, 0.0005623700000000, -0.0000083600000000 ] - [ -0.0020706200000000, 0.0004076700000000, -0.0010356300000000 ] - [ 0.0020978400000000, 0.0049878700000000, -0.0013083300000000 ] - [ -0.0003888700000000, -0.0014240800000000, -0.0006591400000000 ] - [ -0.0010064700000000, -0.0042117000000000, -0.0049754800000000 ] - [ 0.0007287400000000, 0.0048119000000000, -0.0051191700000000 ] - [ 0.0000183400000000, 0.0003233600000000, 0.0004944500000000 ] - [ 0.0001778000000000, 0.0003456700000000, -0.0003936900000000 ] - [ -0.0034478700000000, 0.0027597500000000, -0.0050686600000000 ] - [ 0.0042358700000000, -0.0025777300000000, -0.0050205900000000 ] - [ -0.0007721600000000, -0.0002982000000000, 0.0023870200000000 ] - [ -0.0004572200000000, -0.0001784900000000, -0.0012934000000000 ] - [ 0.0001848300000000, -0.0004701100000000, -0.0002440300000000 ] - [ -0.0027781400000000, 0.0035903100000000, -0.0003276200000000 ] - [ 0.0003846200000000, -0.0008283100000000, 0.0023827700000000 ] - [ 0.0000334600000000, -0.0002389500000000, -0.0012922200000000 ] - [ 0.0000447200000000, -0.0003855600000000, 0.0007571600000000 ] - [ -0.0000380200000000, 0.0000341900000000, 0.0000541300000000 ] - [ 0.0001341900000000, 0.0002569600000000, -0.0005223400000000 ] - [ 0.0001238300000000, -0.0007378900000000, 0.0012588500000000 ] - [ -0.0001411800000000, -0.0004602100000000, 0.0000899000000000 ] - [ -0.0001736400000000, -0.0003584300000000, 0.0000971600000000 ]