# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8df5639b-f50e-4c5f-93a0-12fb611964ad/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 Sm3SiCuS7 / P6_3 (173) / materials id 554097](https://mdr.nims.go.jp/datasets/d973094f-b482-4e7f-8104-b6ef7d130b35) ## 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: - [ 9.938155200000001, -0.000000040000000, 0.000000000000000 ] # a - [ -4.969077580000000, 8.606694890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.651553730000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.769224140000000, 0.126269480000000, 0.749803610000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.873730520000000, 0.642954660000000, 0.749803610000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.230775860000000, 0.873730520000000, 0.249803610000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.126269480000000, 0.357045340000000, 0.249803610000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.357045340000000, 0.230775860000000, 0.749803610000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.642954660000000, 0.769224140000000, 0.249803610000000 ] mass: 150.360000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.724247590000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224247590000000 ] mass: 63.546000 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835276480000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335276480000000 ] mass: 28.085500 - symbol: S # 11 coordinates: [ 0.090009240000000, 0.254896210000000, 0.735601780000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.414871160000000, 0.522198650000000, 0.982049300000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.522198650000000, 0.107327510000000, 0.482049300000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.477801350000000, 0.892672490000000, 0.982049300000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.892672490000000, 0.414871160000000, 0.482049300000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.909990760000000, 0.745103790000000, 0.235601780000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.463399490000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.254896210000000, 0.164886970000000, 0.235601780000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.963399490000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.107327510000000, 0.585128840000000, 0.982049300000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.745103790000000, 0.835113030000000, 0.735601780000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.164886970000000, 0.909990760000000, 0.735601780000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.585128840000000, 0.477801350000000, 0.482049300000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.835113030000000, 0.090009240000000, 0.235601780000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.100622296814581, 0.058094309783234, 0.000000000000000 ] # a* - [ 0.000000000467647, 0.116188620034115, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176942491883555 ] # c*unit_cell: lattice: - [ 9.938155200000001, -0.000000040000000, 0.000000000000000 ] # a - [ -4.969077580000000, 8.606694890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.651553730000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.769224140000000, 0.126269480000000, 0.749803610000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.873730520000000, 0.642954660000000, 0.749803610000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.230775860000000, 0.873730520000000, 0.249803610000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.126269480000000, 0.357045340000000, 0.249803610000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.357045340000000, 0.230775860000000, 0.749803610000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.642954660000000, 0.769224140000000, 0.249803610000000 ] mass: 150.360000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.724247590000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.224247590000000 ] mass: 63.546000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835276480000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335276480000000 ] mass: 28.085500 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.090009240000000, 0.254896210000000, 0.735601780000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.414871160000000, 0.522198650000000, 0.982049300000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.522198650000000, 0.107327510000000, 0.482049300000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.477801350000000, 0.892672490000000, 0.982049300000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.892672490000000, 0.414871160000000, 0.482049300000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.909990760000000, 0.745103790000000, 0.235601780000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.463399490000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.254896210000000, 0.164886970000000, 0.235601780000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.963399490000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.107327510000000, 0.585128840000000, 0.982049300000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.745103790000000, 0.835113030000000, 0.735601780000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.164886970000000, 0.909990760000000, 0.735601780000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.585128840000000, 0.477801350000000, 0.482049300000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.835113030000000, 0.090009240000000, 0.235601780000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.938155200000001, -0.000000040000000, 0.000000000000000 ] # a - [ -4.969077580000000, 8.606694890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.303107460000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.769224140000000, 0.126269480000000, 0.374901805000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.769224140000000, 0.126269480000000, 0.874901805000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.873730520000000, 0.642954660000000, 0.374901805000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.873730520000000, 0.642954660000000, 0.874901805000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.230775860000000, 0.873730520000000, 0.124901805000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.230775860000000, 0.873730520000000, 0.624901805000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.126269480000000, 0.357045340000000, 0.124901805000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.126269480000000, 0.357045340000000, 0.624901805000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.357045340000000, 0.230775860000000, 0.374901805000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.357045340000000, 0.230775860000000, 0.874901805000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.642954660000000, 0.769224140000000, 0.124901805000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.642954660000000, 0.769224140000000, 0.624901805000000 ] mass: 150.360000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362123795000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862123795000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.112123795000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612123795000000 ] mass: 63.546000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417638240000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.917638240000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.167638240000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.667638240000000 ] mass: 28.085500 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.090009240000000, 0.254896210000000, 0.367800890000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.090009240000000, 0.254896210000000, 0.867800890000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.414871160000000, 0.522198650000000, 0.491024650000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.414871160000000, 0.522198650000000, 0.991024650000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.522198650000000, 0.107327510000000, 0.241024650000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.522198650000000, 0.107327510000000, 0.741024650000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.477801350000000, 0.892672490000000, 0.491024650000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.477801350000000, 0.892672490000000, 0.991024650000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.892672490000000, 0.414871160000000, 0.241024650000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.892672490000000, 0.414871160000000, 0.741024650000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.909990760000000, 0.745103790000000, 0.117800890000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.909990760000000, 0.745103790000000, 0.617800890000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.231699745000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.731699745000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.254896210000000, 0.164886970000000, 0.117800890000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.254896210000000, 0.164886970000000, 0.617800890000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.481699745000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.981699745000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.107327510000000, 0.585128840000000, 0.491024650000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.107327510000000, 0.585128840000000, 0.991024650000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.745103790000000, 0.835113030000000, 0.367800890000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.745103790000000, 0.835113030000000, 0.867800890000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.164886970000000, 0.909990760000000, 0.367800890000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.164886970000000, 0.909990760000000, 0.867800890000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.585128840000000, 0.477801350000000, 0.241024650000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.585128840000000, 0.477801350000000, 0.741024650000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.835113030000000, 0.090009240000000, 0.117800890000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.835113030000000, 0.090009240000000, 0.617800890000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Sm) - [ 4.681822390000000, -0.646359360000000, 0.291105580000000 ] - [ -0.543143440000000, 3.626500660000000, -0.555066280000000 ] - [ -0.000729710000000, -0.236282080000000, 3.668684390000000 ]- # 2 (Sm) - [ 3.375261271295574, -0.211199971372247, 0.335148709695644 ] - [ -0.107984055822292, 4.933061778704427, 0.529637968279740 ] - [ 0.204991138738971, 0.117509092254507, 3.668684390000000 ]- # 3 (Sm) - [ 4.681822390000000, -0.646359360000000, -0.291105580000000 ] - [ -0.543143440000000, 3.626500660000000, 0.555066280000000 ] - [ 0.000729710000000, 0.236282080000000, 3.668684390000000 ]- # 4 (Sm) - [ 3.375261271295574, -0.211199971372247, -0.335148709695644 ] - [ -0.107984055822292, 4.933061778704427, -0.529637968279740 ] - [ -0.204991138738971, -0.117509092254507, 3.668684390000000 ]- # 5 (Sm) - [ 4.405400913967799, 0.702735454074098, -0.626254289695644 ] - [ 0.805951373118729, 3.902922136032200, 0.025428311720260 ] - [ -0.204261428738971, 0.118772987745493, 3.668684390000000 ]- # 6 (Sm) - [ 4.405400913967799, 0.702735454074098, 0.626254289695644 ] - [ 0.805951373118729, 3.902922136032200, -0.025428311720260 ] - [ 0.204261428738971, -0.118772987745493, 3.668684390000000 ]- # 7 (Cu) - [ 0.088131760000000, -0.020753260000000, 0.000000000000000 ] - [ 0.020753260000000, 0.088131760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.506910700000000 ]- # 8 (Cu) - [ 0.088131760053055, -0.020753259969598, 0.000000000000000 ] - [ 0.020753260030402, 0.088131759946945, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.506910700000000 ]- # 9 (Si) - [ 2.742248350000000, 0.238757640000000, 0.000000000000000 ] - [ -0.238757640000000, 2.742248350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.344712560000000 ]- # 10 (Si) - [ 2.742248349389624, 0.238757639650239, 0.000000000000000 ] - [ -0.238757640349761, 2.742248350610376, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.344712560000000 ]- # 11 (S) - [ -2.729635160000000, -0.187028700000000, -0.052016410000000 ] - [ -0.302185060000000, -1.483437770000000, 0.076930380000000 ] - [ 0.065631290000000, 0.128179730000000, -2.528394510000000 ]- # 12 (S) - [ -2.085787330000000, 0.033857810000000, -0.196503810000000 ] - [ 0.145920220000000, -2.662717910000000, -0.162427960000000 ] - [ -0.077659750000000, -0.204680710000000, -1.587592510000000 ]- # 13 (S) - [ -2.440639094345598, -0.350793981066445, -0.238918644356168 ] - [ -0.238731572269483, -2.307866145654403, 0.088963311160199 ] - [ -0.216088569638065, -0.035085038346541, -1.587592510000000 ]- # 14 (S) - [ -2.440639094345598, -0.350793981066445, 0.238918644356168 ] - [ -0.238731572269483, -2.307866145654403, -0.088963311160199 ] - [ 0.216088569638065, 0.035085038346541, -1.587592510000000 ]- # 15 (S) - [ -2.596331435368455, 0.148842557536167, 0.042414834356168 ] - [ 0.260904965797902, -2.152173804631545, -0.251391271160199 ] - [ 0.138428819638065, -0.169595671653459, -1.587592510000000 ]- # 16 (S) - [ -2.729635160000000, -0.187028700000000, 0.052016410000000 ] - [ -0.302185060000000, -1.483437770000000, -0.076930380000000 ] - [ -0.065631290000000, -0.128179730000000, -2.528394510000000 ]- # 17 (S) - [ -1.850497450000000, -0.067821400000000, 0.000000000000000 ] - [ 0.067821400000000, -1.850497450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.509715370000000 ]- # 18 (S) - [ -2.006822889667649, 0.719500917626006, 0.040615458479790 ] - [ 0.604344560075162, -2.206250040332352, 0.083512722586753 ] - [ 0.143822547526305, 0.007251500387706, -2.528394510000000 ]- # 19 (S) - [ -1.850497449826617, -0.067821399900647, 0.000000000000000 ] - [ 0.067821400099353, -1.850497450173383, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.509715370000000 ]- # 20 (S) - [ -2.596331435368455, 0.148842557536167, -0.042414834356168 ] - [ 0.260904965797902, -2.152173804631545, 0.251391271160199 ] - [ -0.138428819638065, 0.169595671653459, -1.587592510000000 ]- # 21 (S) - [ -2.006822889667649, 0.719500917626006, -0.040615458479790 ] - [ 0.604344560075162, -2.206250040332352, -0.083512722586753 ] - [ -0.143822547526305, -0.007251500387706, -2.528394510000000 ]- # 22 (S) - [ -1.583151345626194, -0.359737680800890, 0.092631868479790 ] - [ -0.474894036898369, -2.629921584373806, 0.006582342586753 ] - [ 0.078191257526305, -0.120928229612294, -2.528394510000000 ]- # 23 (S) - [ -2.085787330000000, 0.033857810000000, 0.196503810000000 ] - [ 0.145920220000000, -2.662717910000000, 0.162427960000000 ] - [ 0.077659750000000, 0.204680710000000, -1.587592510000000 ]- # 24 (S) - [ -1.583151345626194, -0.359737680800890, -0.092631868479790 ] - [ -0.474894036898369, -2.629921584373806, -0.006582342586753 ] - [ -0.078191257526305, 0.120928229612294, -2.528394510000000 ]dielectric_constant: - [ 8.152503879999999, -0.000028340000000, 0.000000000000000 ] - [ 0.000028340000000, 8.152503879999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.706129230000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000402489, 0.0000000000000000 ] forces: - [ -0.0936358900000000, 0.0041281000000000, -0.0083012200000000 ] - [ -0.0017903600000000, 0.0010547200000000, 0.0007112000000000 ] - [ 0.0024789000000000, -0.0074832200000000, 0.0010240100000000 ] - [ -0.0001051200000000, -0.0016739900000000, -0.0001386300000000 ] - [ 0.0037709200000000, 0.0022803700000000, 0.0005795400000000 ] - [ 0.0037856500000000, -0.0003663800000000, -0.0008699700000000 ] - [ -0.0009488000000000, 0.0036344100000000, -0.0058495900000000 ] - [ 0.0010501000000000, 0.0032886000000000, 0.0054583100000000 ] - [ 0.0139455700000000, 0.0008662000000000, -0.0007062500000000 ] - [ 0.0013636800000000, 0.0008316500000000, 0.0000234300000000 ] - [ -0.0016097000000000, -0.0017346700000000, -0.0017770000000000 ] - [ -0.0032288800000000, -0.0022861700000000, 0.0014590400000000 ] - [ 0.0088154500000000, -0.0045123800000000, -0.0007144400000000 ] - [ 0.0001251300000000, -0.0000612100000000, -0.0002492300000000 ] - [ 0.0002384300000000, 0.0000675400000000, -0.0014756400000000 ] - [ 0.0003417300000000, -0.0002118600000000, 0.0008565800000000 ] - [ 0.0005818400000000, 0.0073821800000000, 0.0037159800000000 ] - [ -0.0000351800000000, 0.0001077500000000, -0.0004723000000000 ] - [ -0.0005138500000000, -0.0111163800000000, 0.0054029700000000 ] - [ -0.0010622700000000, 0.0012292500000000, -0.0085258600000000 ] - [ 0.0221644800000000, 0.0075899600000000, -0.0000123300000000 ] - [ -0.0003849800000000, 0.0001810700000000, -0.0000315200000000 ] - [ 0.0005049500000000, -0.0026125000000000, -0.0011009600000000 ] - [ 0.0000303400000000, -0.0001970200000000, 0.0005082000000000 ] - [ 0.0200475300000000, 0.0053904100000000, 0.0123570200000000 ] - [ 0.0001899800000000, -0.0006079100000000, 0.0010624300000000 ] - [ 0.0045723900000000, 0.0005898900000000, -0.0034740100000000 ] - [ 0.0003594100000000, -0.0004654800000000, 0.0000110900000000 ] - [ 0.0044371300000000, 0.0025817000000000, -0.0009565000000000 ] - [ 0.0015093500000000, -0.0003856300000000, 0.0008620600000000 ] - [ -0.0010990700000000, 0.0002524500000000, 0.0005396200000000 ] - [ -0.0005057300000000, 0.0005414000000000, -0.0005259500000000 ] - [ 0.0003479500000000, -0.0018730000000000, -0.0001180700000000 ] - [ 0.0001495500000000, -0.0005222900000000, 0.0004817600000000 ] - [ -0.0021639400000000, 0.0008044800000000, 0.0012221300000000 ] - [ -0.0014345100000000, 0.0003940700000000, -0.0009181000000000 ] - [ 0.0069673400000000, -0.0048799300000000, -0.0008374800000000 ] - [ 0.0004081100000000, 0.0017470100000000, -0.0016970500000000 ] - [ -0.0013962500000000, -0.0022571300000000, -0.0005443400000000 ] - [ 0.0004500200000000, -0.0002687500000000, 0.0001874600000000 ] - [ 0.0074863000000000, -0.0074233900000000, -0.0006693400000000 ] - [ -0.0003576300000000, 0.0006599000000000, -0.0002370400000000 ] - [ -0.0017166800000000, 0.0005503600000000, 0.0007110600000000 ] - [ -0.0001313400000000, 0.0001667700000000, 0.0002971900000000 ] - [ -0.0014584300000000, 0.0034515200000000, -0.0004849600000000 ] - [ -0.0010052300000000, 0.0008598800000000, 0.0017698900000000 ] - [ 0.0036980700000000, -0.0002385100000000, -0.0005239000000000 ] - [ 0.0047635300000000, 0.0005461600000000, 0.0019707200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000402489, 0.0000000000000000 ] forces: - [ 0.0933478200000000, -0.0042729900000000, 0.0085258300000000 ] - [ 0.0018078000000000, -0.0011065800000000, -0.0008531100000000 ] - [ -0.0024242700000000, 0.0074619300000000, -0.0011753800000000 ] - [ 0.0001445500000000, 0.0016927600000000, 0.0000029500000000 ] - [ -0.0037764400000000, -0.0022391500000000, -0.0007234000000000 ] - [ -0.0037594500000000, 0.0003896300000000, 0.0007301200000000 ] - [ 0.0008870200000000, -0.0036338400000000, 0.0056554700000000 ] - [ -0.0011092200000000, -0.0032986800000000, -0.0055283900000000 ] - [ -0.0139511100000000, -0.0008042800000000, 0.0005687800000000 ] - [ -0.0014033900000000, -0.0007935400000000, -0.0001588500000000 ] - [ 0.0016517900000000, 0.0017254700000000, 0.0016372400000000 ] - [ 0.0032719200000000, 0.0022863300000000, -0.0015976300000000 ] - [ -0.0084977600000000, 0.0043364100000000, -0.0000472500000000 ] - [ -0.0001348500000000, 0.0000393600000000, -0.0004936500000000 ] - [ -0.0002402900000000, -0.0000453000000000, 0.0007277600000000 ] - [ -0.0003481000000000, 0.0002370500000000, -0.0016014200000000 ] - [ -0.0006107700000000, -0.0073668200000000, -0.0036402900000000 ] - [ 0.0000363700000000, -0.0001192200000000, 0.0005141600000000 ] - [ 0.0005749500000000, 0.0112293600000000, -0.0053814200000000 ] - [ 0.0010485900000000, -0.0012275900000000, 0.0085940100000000 ] - [ -0.0210494000000000, -0.0071255200000000, 0.0001325800000000 ] - [ 0.0003391900000000, -0.0002034400000000, 0.0002201300000000 ] - [ -0.0005271100000000, 0.0024248000000000, 0.0011675300000000 ] - [ -0.0000489600000000, 0.0000114200000000, -0.0004349100000000 ] - [ -0.0210906400000000, -0.0056455700000000, -0.0128870200000000 ] - [ -0.0003643300000000, 0.0005276200000000, -0.0009996700000000 ] - [ -0.0046010900000000, -0.0007607500000000, 0.0036635900000000 ] - [ -0.0001881800000000, 0.0005586000000000, 0.0000692200000000 ] - [ -0.0043272300000000, -0.0026898600000000, 0.0010354100000000 ] - [ -0.0013572400000000, 0.0002747200000000, -0.0007980100000000 ] - [ 0.0011536400000000, -0.0002180000000000, -0.0003532900000000 ] - [ 0.0005686000000000, -0.0005144700000000, 0.0007159600000000 ] - [ -0.0003454900000000, 0.0018694300000000, 0.0004564400000000 ] - [ -0.0001482600000000, 0.0005256800000000, -0.0001512000000000 ] - [ 0.0020720500000000, -0.0007625100000000, -0.0010275000000000 ] - [ 0.0013592400000000, -0.0003525500000000, 0.0010834800000000 ] - [ -0.0072123900000000, 0.0051324000000000, 0.0013230500000000 ] - [ -0.0004185800000000, -0.0017730300000000, 0.0020420900000000 ] - [ 0.0012260000000000, 0.0023266600000000, 0.0006055300000000 ] - [ -0.0006039200000000, 0.0003773100000000, -0.0001125700000000 ] - [ -0.0073368100000000, 0.0072103400000000, 0.0008554400000000 ] - [ 0.0004330700000000, -0.0007059900000000, 0.0004245400000000 ] - [ 0.0017688300000000, -0.0004729300000000, -0.0005259900000000 ] - [ 0.0001425100000000, -0.0000945500000000, -0.0001096700000000 ] - [ 0.0014841900000000, -0.0032920100000000, 0.0005655700000000 ] - [ 0.0010250200000000, -0.0006726500000000, -0.0016896600000000 ] - [ -0.0036979300000000, 0.0001755700000000, 0.0006387700000000 ] - [ -0.0047699000000000, -0.0006210200000000, -0.0016653700000000 ]- atom: 1 displacement: [ -0.0049999999761718, 0.0086602540516016, 0.0000000000000000 ] forces: - [ 0.0502471800000000, -0.0639229900000000, 0.0115066600000000 ] - [ 0.0018393400000000, -0.0004762300000000, -0.0006238700000000 ] - [ -0.0064501400000000, 0.0123470900000000, 0.0003472000000000 ] - [ 0.0002968000000000, 0.0017624800000000, -0.0002635500000000 ] - [ -0.0022055400000000, -0.0015953900000000, -0.0002998600000000 ] - [ 0.0000875500000000, -0.0002833000000000, -0.0011017900000000 ] - [ 0.0028630200000000, -0.0021124700000000, -0.0000604100000000 ] - [ 0.0012008600000000, -0.0011863800000000, 0.0004881100000000 ] - [ -0.0074865500000000, -0.0017264900000000, -0.0007870800000000 ] - [ -0.0016815300000000, -0.0007785800000000, -0.0000041700000000 ] - [ 0.0004206000000000, 0.0036607500000000, 0.0071158000000000 ] - [ 0.0003761200000000, 0.0028692400000000, -0.0061915300000000 ] - [ -0.0077411400000000, 0.0006918500000000, 0.0007125800000000 ] - [ -0.0000614800000000, 0.0000165700000000, -0.0004560100000000 ] - [ -0.0001830800000000, 0.0001841500000000, 0.0006748400000000 ] - [ -0.0003984000000000, 0.0000885900000000, -0.0013193000000000 ] - [ 0.0022041600000000, 0.0027933600000000, -0.0007631800000000 ] - [ 0.0004662000000000, -0.0001882600000000, -0.0004586600000000 ] - [ -0.0093367800000000, 0.0021608000000000, -0.0062534700000000 ] - [ 0.0017871300000000, -0.0012878900000000, 0.0113600600000000 ] - [ -0.0028832900000000, 0.0020863100000000, -0.0018322200000000 ] - [ 0.0005138100000000, 0.0001745300000000, 0.0000875700000000 ] - [ -0.0006589600000000, -0.0011328500000000, 0.0007945200000000 ] - [ 0.0000710100000000, -0.0005727700000000, -0.0003085900000000 ] - [ -0.0062400300000000, 0.0012745100000000, -0.0050565800000000 ] - [ -0.0003761800000000, 0.0013087100000000, -0.0011314300000000 ] - [ 0.0003616000000000, 0.0021073300000000, -0.0003678600000000 ] - [ -0.0003165700000000, 0.0004114900000000, -0.0000155500000000 ] - [ 0.0001687100000000, 0.0108969300000000, -0.0055352900000000 ] - [ -0.0012790200000000, 0.0001814300000000, -0.0009849100000000 ] - [ 0.0018791600000000, -0.0010648400000000, -0.0009919500000000 ] - [ 0.0010978200000000, -0.0006967400000000, 0.0013604300000000 ] - [ -0.0012930100000000, -0.0007099400000000, -0.0005307800000000 ] - [ -0.0003404600000000, 0.0000268300000000, 0.0009172400000000 ] - [ 0.0005630000000000, 0.0000502900000000, -0.0000107900000000 ] - [ 0.0007029600000000, 0.0002924100000000, -0.0000593000000000 ] - [ -0.0076603800000000, 0.0077051400000000, 0.0002471700000000 ] - [ 0.0011850500000000, -0.0000767400000000, 0.0020779200000000 ] - [ -0.0013221300000000, -0.0012390400000000, 0.0007008400000000 ] - [ -0.0010268600000000, -0.0001544100000000, 0.0001068300000000 ] - [ -0.0113818000000000, 0.0214513800000000, 0.0005426900000000 ] - [ 0.0004846200000000, -0.0001292000000000, 0.0003763200000000 ] - [ 0.0014317800000000, 0.0007891300000000, -0.0005825300000000 ] - [ 0.0001515600000000, 0.0002375800000000, 0.0004610800000000 ] - [ 0.0029131300000000, -0.0022856800000000, 0.0004105200000000 ] - [ 0.0011657500000000, -0.0011774700000000, -0.0023143300000000 ] - [ -0.0014956800000000, 0.0037995700000000, 0.0002264800000000 ] - [ -0.0026599300000000, 0.0034292300000000, -0.0022098700000000 ]- atom: 1 displacement: [ 0.0049999999761718, -0.0086602540516016, 0.0000000000000000 ] forces: - [ -0.0505265800000000, 0.0645659100000000, -0.0113464900000000 ] - [ -0.0018308500000000, 0.0004229500000000, 0.0004929900000000 ] - [ 0.0065227800000000, -0.0123756400000000, -0.0005092300000000 ] - [ -0.0002586500000000, -0.0017525700000000, 0.0001302900000000 ] - [ 0.0022240500000000, 0.0016491700000000, 0.0001602900000000 ] - [ -0.0000540200000000, 0.0003236700000000, 0.0009672400000000 ] - [ -0.0028993400000000, 0.0020696300000000, -0.0000572300000000 ] - [ -0.0012535000000000, 0.0011610500000000, -0.0006368800000000 ] - [ 0.0074371700000000, 0.0017721100000000, 0.0006376800000000 ] - [ 0.0016402100000000, 0.0008136700000000, -0.0001288600000000 ] - [ -0.0003866800000000, -0.0037098700000000, -0.0073444800000000 ] - [ -0.0003630100000000, -0.0029108900000000, 0.0061243500000000 ] - [ 0.0079653400000000, -0.0007447000000000, -0.0014882500000000 ] - [ 0.0000521300000000, -0.0000370300000000, -0.0002882700000000 ] - [ 0.0001802800000000, -0.0001573800000000, -0.0014352600000000 ] - [ 0.0004014400000000, -0.0000613700000000, 0.0005644500000000 ] - [ -0.0022038100000000, -0.0027778700000000, 0.0008376000000000 ] - [ -0.0004605100000000, 0.0001840700000000, 0.0004981900000000 ] - [ 0.0092801800000000, -0.0021508600000000, 0.0062475000000000 ] - [ -0.0017938500000000, 0.0012975100000000, -0.0112640700000000 ] - [ 0.0027846700000000, -0.0021487000000000, 0.0020228600000000 ] - [ -0.0005619800000000, -0.0001957300000000, 0.0000974000000000 ] - [ 0.0006586700000000, 0.0009628000000000, -0.0007326800000000 ] - [ -0.0000869300000000, 0.0003887700000000, 0.0003832300000000 ] - [ 0.0060261300000000, -0.0014236100000000, 0.0050730200000000 ] - [ 0.0002039600000000, -0.0013835900000000, 0.0011905600000000 ] - [ -0.0002017800000000, -0.0020753700000000, 0.0004465000000000 ] - [ 0.0004890800000000, -0.0003308300000000, 0.0000920800000000 ] - [ -0.0000760200000000, -0.0104221900000000, 0.0052750100000000 ] - [ 0.0014319100000000, -0.0002911100000000, 0.0010461900000000 ] - [ -0.0018412700000000, 0.0010987000000000, 0.0011966600000000 ] - [ -0.0010489100000000, 0.0007181500000000, -0.0011874200000000 ] - [ 0.0012979200000000, 0.0007137400000000, 0.0008648600000000 ] - [ 0.0003421700000000, -0.0000252400000000, -0.0005810800000000 ] - [ -0.0006257900000000, -0.0000112700000000, 0.0001892900000000 ] - [ -0.0007554400000000, -0.0002530300000000, 0.0002476300000000 ] - [ 0.0071990500000000, -0.0073149400000000, 0.0003215200000000 ] - [ -0.0011735700000000, 0.0000812000000000, -0.0017403500000000 ] - [ 0.0011371100000000, 0.0013166700000000, -0.0006285100000000 ] - [ 0.0008592000000000, 0.0002617700000000, -0.0000299700000000 ] - [ 0.0121436300000000, -0.0228684400000000, -0.0003746200000000 ] - [ -0.0004165700000000, 0.0000802900000000, -0.0001906000000000 ] - [ -0.0014006700000000, -0.0007434400000000, 0.0007693700000000 ] - [ -0.0001370800000000, -0.0001737300000000, -0.0002780700000000 ] - [ -0.0028869500000000, 0.0024763300000000, -0.0003287300000000 ] - [ -0.0011444000000000, 0.0013623400000000, 0.0023908900000000 ] - [ 0.0014825200000000, -0.0038800200000000, -0.0001113800000000 ] - [ 0.0026285500000000, -0.0035010600000000, 0.0024148100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0082911400000000, 0.0082535300000000, -0.0694695800000000 ] - [ 0.0007835200000000, -0.0002166000000000, 0.0085066500000000 ] - [ 0.0013612900000000, 0.0000508600000000, -0.0037391300000000 ] - [ -0.0001332800000000, 0.0000206200000000, 0.0019280000000000 ] - [ 0.0008115600000000, 0.0016838600000000, 0.0012449500000000 ] - [ -0.0006348200000000, -0.0000959900000000, 0.0012360600000000 ] - [ -0.0046317600000000, -0.0044195200000000, 0.0015722400000000 ] - [ 0.0055281600000000, 0.0051885400000000, 0.0016162400000000 ] - [ 0.0004008800000000, -0.0014971100000000, -0.0037377700000000 ] - [ -0.0002136500000000, 0.0002144800000000, 0.0019285700000000 ] - [ -0.0005390800000000, 0.0066136700000000, 0.0016155200000000 ] - [ 0.0000098100000000, -0.0066970400000000, 0.0015709400000000 ] - [ -0.0005208300000000, -0.0002995400000000, -0.0015299200000000 ] - [ 0.0000982200000000, -0.0000568800000000, 0.0003361100000000 ] - [ -0.0016149400000000, 0.0005903300000000, -0.0009685400000000 ] - [ 0.0018868400000000, -0.0007257000000000, -0.0013364500000000 ] - [ 0.0006966800000000, -0.0033337100000000, -0.0046396000000000 ] - [ -0.0002093800000000, 0.0006981700000000, 0.0017731800000000 ] - [ 0.0050205300000000, -0.0053489000000000, 0.0056381200000000 ] - [ -0.0019210600000000, 0.0012811700000000, 0.0035534900000000 ] - [ -0.0009821200000000, -0.0012462200000000, 0.0052378800000000 ] - [ 0.0000882500000000, -0.0000025200000000, -0.0031868000000000 ] - [ -0.0003870600000000, 0.0009870300000000, 0.0014142000000000 ] - [ -0.0000010900000000, -0.0002083700000000, -0.0008176000000000 ] - [ 0.0123502700000000, 0.0017123900000000, 0.0116838200000000 ] - [ 0.0000644200000000, -0.0003629100000000, -0.0011560800000000 ] - [ -0.0045334900000000, -0.0030966500000000, 0.0059866600000000 ] - [ 0.0000234300000000, -0.0008179800000000, -0.0006978300000000 ] - [ -0.0007855300000000, -0.0066069900000000, 0.0081167500000000 ] - [ 0.0006633600000000, -0.0007236700000000, -0.0013174500000000 ] - [ 0.0000802800000000, 0.0000830900000000, -0.0002392800000000 ] - [ -0.0007238300000000, 0.0004591100000000, 0.0007391100000000 ] - [ 0.0000758900000000, 0.0002567300000000, 0.0020450800000000 ] - [ 0.0001183300000000, -0.0002519000000000, -0.0012917500000000 ] - [ 0.0000645900000000, 0.0000333600000000, -0.0003829300000000 ] - [ -0.0009531400000000, 0.0003139900000000, 0.0005862500000000 ] - [ -0.0027125400000000, 0.0018462300000000, 0.0053779500000000 ] - [ -0.0007262000000000, 0.0005959300000000, -0.0016967900000000 ] - [ 0.0005898100000000, 0.0010419600000000, 0.0007932500000000 ] - [ 0.0000375700000000, -0.0000241400000000, -0.0006568900000000 ] - [ -0.0011785800000000, 0.0017718200000000, 0.0053056700000000 ] - [ -0.0002259000000000, -0.0000017300000000, -0.0031445600000000 ] - [ -0.0001382500000000, -0.0004243800000000, 0.0011423500000000 ] - [ 0.0000310000000000, 0.0000567300000000, -0.0009377500000000 ] - [ -0.0012909700000000, 0.0013875500000000, 0.0007793600000000 ] - [ 0.0001321500000000, 0.0003104000000000, -0.0009081700000000 ] - [ 0.0001319400000000, 0.0007664300000000, 0.0033502300000000 ] - [ 0.0022998500000000, 0.0002404500000000, 0.0167762400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0085237800000000, -0.0084191000000000, 0.0691305900000000 ] - [ -0.0007923800000000, 0.0001758400000000, -0.0086426300000000 ] - [ -0.0013374400000000, -0.0000485300000000, 0.0035910100000000 ] - [ 0.0001744900000000, -0.0000254600000000, -0.0020604000000000 ] - [ -0.0007791300000000, -0.0016342000000000, -0.0013717800000000 ] - [ 0.0006773600000000, 0.0001202100000000, -0.0013808700000000 ] - [ 0.0046265000000000, 0.0044667500000000, -0.0017083100000000 ] - [ -0.0055185400000000, -0.0051213600000000, -0.0017532700000000 ] - [ -0.0004451200000000, 0.0015442800000000, 0.0035922500000000 ] - [ 0.0001909600000000, -0.0001691900000000, -0.0020599900000000 ] - [ 0.0005771400000000, -0.0067282200000000, -0.0017539400000000 ] - [ -0.0000018500000000, 0.0065842300000000, -0.0017097300000000 ] - [ 0.0004871600000000, 0.0002891500000000, 0.0007875100000000 ] - [ -0.0001071200000000, 0.0000349600000000, -0.0010848400000000 ] - [ 0.0016341700000000, -0.0005719800000000, 0.0002194100000000 ] - [ -0.0018603900000000, 0.0007394900000000, 0.0005924500000000 ] - [ -0.0006858500000000, 0.0033264500000000, 0.0047009500000000 ] - [ 0.0002144700000000, -0.0007081000000000, -0.0017287400000000 ] - [ -0.0050586800000000, 0.0053864700000000, -0.0055911100000000 ] - [ 0.0018837700000000, -0.0012515600000000, -0.0035508600000000 ] - [ 0.0009079000000000, 0.0012302700000000, -0.0050562400000000 ] - [ -0.0001480600000000, -0.0000114900000000, 0.0033728000000000 ] - [ 0.0003687500000000, -0.0011699400000000, -0.0013279100000000 ] - [ -0.0000187600000000, 0.0000197800000000, 0.0008929300000000 ] - [ -0.0129215900000000, -0.0018259400000000, -0.0117896300000000 ] - [ -0.0002334400000000, 0.0002732400000000, 0.0012313300000000 ] - [ 0.0046248800000000, 0.0030662600000000, -0.0058940100000000 ] - [ 0.0001526600000000, 0.0009112300000000, 0.0007742700000000 ] - [ 0.0009265400000000, 0.0067565500000000, -0.0081495100000000 ] - [ -0.0004919200000000, 0.0006049200000000, 0.0013930500000000 ] - [ -0.0000392500000000, -0.0000569000000000, 0.0004142400000000 ] - [ 0.0007697300000000, -0.0004306500000000, -0.0005439500000000 ] - [ -0.0000735400000000, -0.0002559400000000, -0.0017133600000000 ] - [ -0.0001142800000000, 0.0002531800000000, 0.0016253500000000 ] - [ -0.0001518300000000, 0.0000140400000000, 0.0005538700000000 ] - [ 0.0008727500000000, -0.0002644900000000, -0.0003922200000000 ] - [ 0.0025925100000000, -0.0017479900000000, -0.0049705800000000 ] - [ 0.0007363000000000, -0.0006033800000000, 0.0020251200000000 ] - [ -0.0007526900000000, -0.0009387000000000, -0.0007140900000000 ] - [ -0.0001973700000000, 0.0001345900000000, 0.0007296200000000 ] - [ 0.0012257800000000, -0.0017998400000000, -0.0051048100000000 ] - [ 0.0002823700000000, -0.0000400600000000, 0.0033327700000000 ] - [ 0.0001933400000000, 0.0004822700000000, -0.0009561000000000 ] - [ -0.0000028800000000, 0.0000063100000000, 0.0011223300000000 ] - [ 0.0013156400000000, -0.0011999000000000, -0.0007059300000000 ] - [ -0.0001184000000000, -0.0001153800000000, 0.0009986300000000 ] - [ -0.0000433000000000, -0.0008877100000000, -0.0037347000000000 ] - [ -0.0020651200000000, -0.0003944400000000, -0.0156309800000000 ]- atom: 13 displacement: [ 0.0100000000000000, -0.0000000000402489, 0.0000000000000000 ] forces: - [ 0.0084239700000000, -0.0040245900000000, -0.0005598600000000 ] - [ 0.0001135100000000, -0.0000111200000000, 0.0000352800000000 ] - [ -0.0027848100000000, -0.0022017900000000, 0.0004424100000000 ] - [ 0.0000347000000000, -0.0000139300000000, -0.0000778200000000 ] - [ 0.0003552300000000, -0.0002460400000000, -0.0019185500000000 ] - [ 0.0002502400000000, -0.0000537100000000, 0.0015468300000000 ] - [ -0.0001825500000000, -0.0000569800000000, 0.0002199200000000 ] - [ 0.0002014000000000, -0.0000591000000000, -0.0003634300000000 ] - [ 0.0046615100000000, 0.0069016800000000, -0.0000539700000000 ] - [ 0.0000352700000000, 0.0001157100000000, -0.0001583400000000 ] - [ 0.0002734500000000, 0.0002452200000000, 0.0015121900000000 ] - [ 0.0002467700000000, -0.0000771800000000, -0.0013868100000000 ] - [ -0.0959263000000000, 0.0011900600000000, -0.0005876400000000 ] - [ -0.0000536000000000, -0.0000119900000000, -0.0003725000000000 ] - [ 0.0003063700000000, -0.0000670300000000, -0.0003730100000000 ] - [ 0.0003054800000000, 0.0000898800000000, -0.0003639500000000 ] - [ 0.0014187800000000, -0.0007681300000000, 0.0000182400000000 ] - [ 0.0000019800000000, -0.0000564400000000, 0.0000245600000000 ] - [ -0.0003204300000000, 0.0004489600000000, 0.0000232800000000 ] - [ 0.0001353900000000, -0.0000370800000000, 0.0000222200000000 ] - [ 0.0008470900000000, -0.0090539900000000, -0.0001816500000000 ] - [ 0.0000898800000000, -0.0000353700000000, 0.0001246100000000 ] - [ -0.0002414800000000, -0.0000569000000000, 0.0005634400000000 ] - [ -0.0000320500000000, -0.0002110600000000, -0.0000272600000000 ] - [ 0.0004473700000000, -0.0001201300000000, 0.0003976400000000 ] - [ -0.0001662000000000, -0.0000822000000000, 0.0000083400000000 ] - [ -0.0003558800000000, 0.0001593400000000, -0.0000836800000000 ] - [ -0.0001067300000000, 0.0000058100000000, 0.0000670600000000 ] - [ 0.0005160100000000, -0.0002732100000000, -0.0000403500000000 ] - [ 0.0000843600000000, -0.0000090500000000, 0.0001240200000000 ] - [ 0.0002455800000000, 0.0000561700000000, -0.0000064000000000 ] - [ 0.0001887400000000, -0.0000816200000000, 0.0003140200000000 ] - [ -0.0006555600000000, 0.0003341000000000, 0.0001684800000000 ] - [ -0.0001325100000000, 0.0000765000000000, 0.0001710600000000 ] - [ 0.0003426600000000, 0.0001831600000000, -0.0003377500000000 ] - [ 0.0001229700000000, -0.0000355500000000, 0.0005338800000000 ] - [ 0.0005126600000000, -0.0003164400000000, 0.0001742800000000 ] - [ 0.0000251600000000, -0.0001047100000000, 0.0001730100000000 ] - [ -0.0003655500000000, 0.0003321500000000, -0.0003654500000000 ] - [ -0.0001181200000000, 0.0001283400000000, 0.0000791100000000 ] - [ 0.0312035300000000, 0.0262703200000000, -0.0012172100000000 ] - [ 0.0001452900000000, -0.0000173200000000, 0.0000199600000000 ] - [ 0.0488073600000000, -0.0183947200000000, 0.0017517600000000 ] - [ 0.0001497000000000, 0.0000258600000000, 0.0001395800000000 ] - [ 0.0003699700000000, 0.0000444600000000, -0.0002304400000000 ] - [ 0.0000475200000000, 0.0000246100000000, -0.0000137500000000 ] - [ 0.0003628800000000, -0.0000619500000000, 0.0006149300000000 ] - [ 0.0001690300000000, -0.0000930200000000, -0.0005503000000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000402489, 0.0000000000000000 ] forces: - [ -0.0088831000000000, 0.0041194700000000, 0.0004492900000000 ] - [ -0.0001391700000000, -0.0000275100000000, -0.0001691300000000 ] - [ 0.0028367700000000, 0.0021862000000000, -0.0005702700000000 ] - [ 0.0000091400000000, 0.0000145600000000, -0.0000536700000000 ] - [ -0.0003281000000000, 0.0002789300000000, 0.0018300800000000 ] - [ -0.0002213200000000, 0.0000894300000000, -0.0017007800000000 ] - [ 0.0001395800000000, 0.0000746600000000, -0.0003829800000000 ] - [ -0.0002414500000000, 0.0000708300000000, 0.0002542000000000 ] - [ -0.0044278000000000, -0.0066892000000000, -0.0000480200000000 ] - [ -0.0000599000000000, -0.0000748400000000, 0.0000250900000000 ] - [ -0.0002513400000000, -0.0002959900000000, -0.0016282800000000 ] - [ -0.0002253500000000, 0.0000347700000000, 0.0012446900000000 ] - [ 0.0945946200000000, 0.0011731600000000, -0.0005852900000000 ] - [ 0.0000454700000000, -0.0000106000000000, -0.0003689600000000 ] - [ -0.0002988200000000, 0.0000919600000000, -0.0003761500000000 ] - [ -0.0002984100000000, -0.0000674800000000, -0.0003634300000000 ] - [ -0.0014182300000000, 0.0007913500000000, 0.0000182900000000 ] - [ 0.0000035600000000, 0.0000557600000000, 0.0000242700000000 ] - [ 0.0003068900000000, -0.0004590300000000, 0.0000223400000000 ] - [ -0.0001401000000000, 0.0000430900000000, 0.0000220900000000 ] - [ -0.0007863200000000, 0.0088647700000000, 0.0003729400000000 ] - [ -0.0001445700000000, 0.0000034500000000, 0.0000691900000000 ] - [ 0.0002139100000000, -0.0001636100000000, -0.0005001200000000 ] - [ 0.0000156800000000, 0.0000177800000000, 0.0001020500000000 ] - [ -0.0006286200000000, 0.0000323400000000, -0.0003220200000000 ] - [ -0.0000058300000000, -0.0000016300000000, 0.0000655800000000 ] - [ 0.0005517900000000, -0.0000702900000000, 0.0001623900000000 ] - [ 0.0002809500000000, 0.0000811300000000, 0.0000075500000000 ] - [ -0.0003378000000000, 0.0001735600000000, 0.0001289500000000 ] - [ 0.0000803000000000, -0.0000999800000000, -0.0000488900000000 ] - [ -0.0001892600000000, -0.0000410700000000, 0.0001947200000000 ] - [ -0.0001363300000000, 0.0000985300000000, -0.0001138000000000 ] - [ 0.0006590200000000, -0.0003479100000000, 0.0001670700000000 ] - [ 0.0001330700000000, -0.0000771600000000, 0.0001701400000000 ] - [ -0.0004155700000000, -0.0001238900000000, 0.0005215000000000 ] - [ -0.0001908200000000, 0.0000824600000000, -0.0003353100000000 ] - [ -0.0005133400000000, 0.0003268800000000, 0.0001751300000000 ] - [ -0.0000222900000000, 0.0001067100000000, 0.0001723500000000 ] - [ 0.0001986500000000, -0.0002352500000000, 0.0004443400000000 ] - [ -0.0000447500000000, -0.0000225200000000, -0.0000034900000000 ] - [ -0.0323895700000000, -0.0276958900000000, 0.0014637700000000 ] - [ -0.0000706300000000, -0.0000123200000000, 0.0001726200000000 ] - [ -0.0461623700000000, 0.0172922600000000, -0.0014781400000000 ] - [ -0.0001439000000000, 0.0000458200000000, 0.0000535400000000 ] - [ -0.0003522300000000, 0.0001561200000000, 0.0003013900000000 ] - [ -0.0000322500000000, 0.0001659500000000, 0.0000891100000000 ] - [ -0.0003870500000000, 0.0000056100000000, -0.0004275700000000 ] - [ -0.0001828000000000, 0.0000386200000000, 0.0007516100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003265600000000, 0.0010516200000000, -0.0012340200000000 ] - [ 0.0001085000000000, -0.0000469500000000, 0.0006461000000000 ] - [ -0.0007474500000000, -0.0008086200000000, -0.0012340200000000 ] - [ -0.0000135900000000, 0.0001174300000000, 0.0006461000000000 ] - [ -0.0012175000000000, 0.0003949200000000, -0.0010138900000000 ] - [ 0.0011224300000000, -0.0005702900000000, -0.0006818400000000 ] - [ 0.0002667400000000, -0.0012518500000000, -0.0010138900000000 ] - [ -0.0000673300000000, 0.0012572000000000, -0.0006818400000000 ] - [ 0.0010740100000000, -0.0002430000000000, -0.0012340200000000 ] - [ -0.0000949000000000, -0.0000704900000000, 0.0006461000000000 ] - [ 0.0009507600000000, 0.0008569300000000, -0.0010138900000000 ] - [ -0.0010551100000000, -0.0006869100000000, -0.0006818400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0219506400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002180800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022586100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025464900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007685700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001325500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001118000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001042800000000 ] - [ -0.0013163500000000, 0.0003570600000000, 0.0053625000000000 ] - [ 0.0000280300000000, 0.0000161700000000, -0.0002121400000000 ] - [ -0.0000320900000000, -0.0000618900000000, 0.0003746700000000 ] - [ -0.0000533300000000, -0.0001157700000000, -0.0000508200000000 ] - [ -0.0003198200000000, -0.0001812300000000, 0.0002180900000000 ] - [ -0.0001272900000000, -0.0000387500000000, -0.0001414400000000 ] - [ 0.0000696400000000, 0.0000031500000000, 0.0003746700000000 ] - [ 0.0001269300000000, 0.0000117000000000, -0.0000508200000000 ] - [ 0.0003168600000000, -0.0001863500000000, 0.0002180900000000 ] - [ 0.0000972000000000, -0.0000908600000000, -0.0001414400000000 ] - [ -0.0001697800000000, 0.0011335100000000, 0.0009515700000000 ] - [ 0.0002380700000000, -0.0009342800000000, 0.0008859600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004809300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000217100000000 ] - [ -0.0008967600000000, -0.0007137900000000, 0.0009515700000000 ] - [ 0.0006900700000000, 0.0006733200000000, 0.0008859600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001091700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001078400000000 ] - [ -0.0000375500000000, 0.0000587400000000, 0.0003746700000000 ] - [ -0.0000736000000000, 0.0001040800000000, -0.0000508200000000 ] - [ 0.0003489500000000, -0.0013185200000000, 0.0053625000000000 ] - [ -0.0000280200000000, 0.0000161900000000, -0.0002121400000000 ] - [ 0.0009674000000000, 0.0009614600000000, 0.0053625000000000 ] - [ -0.0000000100000000, -0.0000323600000000, -0.0002121400000000 ] - [ 0.0000029600000000, 0.0003675800000000, 0.0002180900000000 ] - [ 0.0000300900000000, 0.0001296100000000, -0.0001414400000000 ] - [ 0.0010665400000000, -0.0004197300000000, 0.0009515700000000 ] - [ -0.0009281400000000, 0.0002609600000000, 0.0008859600000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003456100000000, -0.0011064200000000, 0.0010885700000000 ] - [ -0.0001314500000000, 0.0000059500000000, -0.0007863900000000 ] - [ 0.0007853800000000, 0.0008525100000000, 0.0010885700000000 ] - [ 0.0000605700000000, -0.0001168200000000, -0.0007863900000000 ] - [ 0.0012428800000000, -0.0003580700000000, 0.0009251000000000 ] - [ -0.0010933300000000, 0.0006013400000000, 0.0005051100000000 ] - [ -0.0003113500000000, 0.0012554000000000, 0.0009251000000000 ] - [ 0.0000258900000000, -0.0012475200000000, 0.0005051100000000 ] - [ -0.0011309900000000, 0.0002539000000000, 0.0010885700000000 ] - [ 0.0000708800000000, 0.0001108700000000, -0.0007863900000000 ] - [ -0.0009315400000000, -0.0008973300000000, 0.0009251000000000 ] - [ 0.0010674400000000, 0.0006461800000000, 0.0005051100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0213670300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009535800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032716000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029807000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007412600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000952100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001588300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000687800000000 ] - [ 0.0012702800000000, -0.0004986900000000, -0.0051978600000000 ] - [ -0.0000895500000000, -0.0000577400000000, 0.0003925000000000 ] - [ 0.0000100900000000, -0.0001401000000000, -0.0002932400000000 ] - [ 0.0000361700000000, -0.0000790800000000, 0.0001166600000000 ] - [ 0.0001404500000000, 0.0001002500000000, -0.0001533600000000 ] - [ -0.0000479600000000, -0.0000395700000000, 0.0002091100000000 ] - [ 0.0001162800000000, 0.0000787900000000, -0.0002932400000000 ] - [ 0.0000504100000000, 0.0000708600000000, 0.0001166600000000 ] - [ -0.0001570400000000, 0.0000715100000000, -0.0001533600000000 ] - [ 0.0000582500000000, -0.0000217500000000, 0.0002091100000000 ] - [ 0.0002363600000000, -0.0011047300000000, -0.0007784200000000 ] - [ -0.0001767900000000, 0.0009645600000000, -0.0006954300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001661700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003102800000000 ] - [ 0.0008385500000000, 0.0007570600000000, -0.0007784200000000 ] - [ -0.0007469400000000, -0.0006353900000000, -0.0006954300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002238100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002202900000000 ] - [ -0.0001263700000000, 0.0000613100000000, -0.0002932400000000 ] - [ -0.0000865700000000, 0.0000082200000000, 0.0001166600000000 ] - [ -0.0002032700000000, 0.0013494400000000, -0.0051978600000000 ] - [ 0.0000947800000000, -0.0000486800000000, 0.0003925000000000 ] - [ -0.0010670200000000, -0.0008507500000000, -0.0051978600000000 ] - [ -0.0000052300000000, 0.0001064300000000, 0.0003925000000000 ] - [ 0.0000165900000000, -0.0001717500000000, -0.0001533600000000 ] - [ -0.0000102900000000, 0.0000613200000000, 0.0002091100000000 ] - [ -0.0010749000000000, 0.0003476700000000, -0.0007784200000000 ] - [ 0.0009237300000000, -0.0003291700000000, -0.0006954300000000 ]- atom: 17 displacement: [ 0.0100000000000000, -0.0000000000402489, 0.0000000000000000 ] forces: - [ 0.0005583000000000, 0.0028734400000000, 0.0006323700000000 ] - [ -0.0000528500000000, 0.0004950700000000, -0.0002819700000000 ] - [ 0.0102135100000000, -0.0018520700000000, 0.0024808600000000 ] - [ 0.0001743200000000, -0.0000107500000000, -0.0005725500000000 ] - [ -0.0010286800000000, 0.0014729800000000, 0.0018268000000000 ] - [ -0.0005164900000000, -0.0110207500000000, -0.0050954700000000 ] - [ 0.0002956600000000, -0.0004196800000000, 0.0000776300000000 ] - [ -0.0127571800000000, 0.0041437300000000, -0.0022060200000000 ] - [ 0.0013118500000000, -0.0077615500000000, -0.0032886200000000 ] - [ -0.0004012700000000, 0.0001160300000000, 0.0006445000000000 ] - [ -0.0020140800000000, -0.0006953500000000, -0.0021272900000000 ] - [ 0.0065388600000000, 0.0070826800000000, 0.0071254600000000 ] - [ 0.0014193700000000, 0.0007759700000000, -0.0003741100000000 ] - [ -0.0000027200000000, 0.0000448300000000, -0.0003699300000000 ] - [ 0.0001458100000000, 0.0000503700000000, -0.0003600600000000 ] - [ -0.0003064200000000, -0.0004415800000000, -0.0003789300000000 ] - [ -0.1676951400000000, 0.0018550500000000, -0.0017364800000000 ] - [ 0.0020352700000000, -0.0000030800000000, 0.0000323300000000 ] - [ 0.0022030400000000, -0.0003005900000000, 0.0000212600000000 ] - [ 0.0022043700000000, 0.0002958600000000, 0.0000190300000000 ] - [ 0.0013301700000000, 0.0000053700000000, 0.0002410800000000 ] - [ -0.0000626500000000, -0.0000508100000000, 0.0005047300000000 ] - [ 0.0615572100000000, -0.0385638900000000, 0.0245676600000000 ] - [ 0.0003330500000000, -0.0009783800000000, -0.0010848400000000 ] - [ -0.0007374200000000, -0.0003825500000000, 0.0002811400000000 ] - [ -0.0001727000000000, -0.0004519800000000, -0.0007584600000000 ] - [ 0.0141391600000000, 0.0121001200000000, 0.0028568300000000 ] - [ -0.0002169000000000, 0.0003329200000000, -0.0002164500000000 ] - [ -0.0014040600000000, -0.0006206800000000, -0.0002489700000000 ] - [ -0.0014283000000000, -0.0009942100000000, 0.0013832400000000 ] - [ 0.0001588100000000, 0.0000433000000000, 0.0000296200000000 ] - [ -0.0022272600000000, 0.0006327700000000, 0.0008509200000000 ] - [ 0.0120738300000000, 0.0000338000000000, 0.0004820200000000 ] - [ 0.0003407700000000, 0.0001693600000000, 0.0001455800000000 ] - [ 0.0002804400000000, -0.0000702900000000, -0.0001366000000000 ] - [ 0.0000512700000000, 0.0031110000000000, -0.0014057200000000 ] - [ -0.0017299800000000, -0.0011307300000000, 0.0001654800000000 ] - [ -0.0006490800000000, -0.0000054300000000, 0.0001702800000000 ] - [ 0.0787272000000000, 0.0269530800000000, -0.0259212300000000 ] - [ 0.0009491800000000, 0.0003203700000000, 0.0013979600000000 ] - [ -0.0016264300000000, -0.0002083300000000, 0.0005143900000000 ] - [ -0.0001813300000000, -0.0001734000000000, -0.0005159500000000 ] - [ -0.0002976700000000, 0.0025480400000000, -0.0004636700000000 ] - [ -0.0002086100000000, 0.0000893700000000, 0.0002872500000000 ] - [ -0.0012525700000000, 0.0003655800000000, 0.0000823000000000 ] - [ -0.0012377200000000, 0.0006528600000000, -0.0005059300000000 ] - [ 0.0001142600000000, -0.0002271900000000, 0.0003991700000000 ] - [ 0.0010518000000000, -0.0002006700000000, 0.0008293700000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000402489, 0.0000000000000000 ] forces: - [ -0.0006271500000000, -0.0029080900000000, -0.0007496000000000 ] - [ 0.0000221300000000, -0.0005353800000000, 0.0001427000000000 ] - [ -0.0101857400000000, 0.0018153700000000, -0.0025968000000000 ] - [ -0.0001277600000000, 0.0000052500000000, 0.0004327300000000 ] - [ 0.0010795800000000, -0.0014416800000000, -0.0019784400000000 ] - [ 0.0005674600000000, 0.0111065300000000, 0.0049849100000000 ] - [ -0.0003275000000000, 0.0004556700000000, -0.0002133700000000 ] - [ 0.0127129800000000, -0.0041302300000000, 0.0020508100000000 ] - [ -0.0013134400000000, 0.0078091200000000, 0.0031709800000000 ] - [ 0.0003805900000000, -0.0000720700000000, -0.0007846200000000 ] - [ 0.0020189200000000, 0.0006546400000000, 0.0019682500000000 ] - [ -0.0064990500000000, -0.0071010200000000, -0.0072110700000000 ] - [ -0.0014247300000000, -0.0007831600000000, -0.0003673700000000 ] - [ -0.0000063900000000, -0.0000667600000000, -0.0003728700000000 ] - [ -0.0001392400000000, -0.0000308300000000, -0.0003795100000000 ] - [ 0.0003128400000000, 0.0004669100000000, -0.0003685000000000 ] - [ 0.1696304500000000, 0.0018552700000000, -0.0017521800000000 ] - [ -0.0020325400000000, -0.0000031200000000, 0.0000304900000000 ] - [ -0.0022125400000000, 0.0002906000000000, 0.0000194100000000 ] - [ -0.0022111300000000, -0.0002951200000000, 0.0000172000000000 ] - [ -0.0013766100000000, -0.0000260200000000, -0.0000362000000000 ] - [ 0.0000071300000000, 0.0000269600000000, -0.0003294300000000 ] - [ -0.0598799000000000, 0.0365630800000000, -0.0233487200000000 ] - [ -0.0003470500000000, 0.0007854200000000, 0.0011509100000000 ] - [ 0.0005648500000000, 0.0003084800000000, -0.0002074600000000 ] - [ -0.0000032100000000, 0.0003764600000000, 0.0008378200000000 ] - [ -0.0141180900000000, -0.0123313700000000, -0.0028829700000000 ] - [ 0.0003941400000000, -0.0002470900000000, 0.0002790400000000 ] - [ 0.0015718900000000, 0.0005160600000000, 0.0003316900000000 ] - [ 0.0015911200000000, 0.0008812000000000, -0.0013000900000000 ] - [ -0.0001022800000000, -0.0000128600000000, 0.0001641100000000 ] - [ 0.0022830200000000, -0.0005952400000000, -0.0006728100000000 ] - [ -0.0121044300000000, -0.0000971200000000, 0.0004812200000000 ] - [ -0.0003469500000000, -0.0001796100000000, 0.0001448300000000 ] - [ -0.0003510100000000, 0.0001049300000000, 0.0003277600000000 ] - [ -0.0001272400000000, -0.0030830000000000, 0.0015922300000000 ] - [ 0.0017302900000000, 0.0011318000000000, 0.0001645400000000 ] - [ 0.0006501900000000, 0.0000086600000000, 0.0001695300000000 ] - [ -0.0823586600000000, -0.0284230900000000, 0.0277532100000000 ] - [ -0.0011163600000000, -0.0002077500000000, -0.0013279600000000 ] - [ 0.0016717700000000, 0.0001339800000000, -0.0003269200000000 ] - [ 0.0002473500000000, 0.0001356600000000, 0.0007036500000000 ] - [ 0.0003302500000000, -0.0025003700000000, 0.0006551000000000 ] - [ 0.0002263700000000, -0.0000229700000000, -0.0001012400000000 ] - [ 0.0012690200000000, -0.0001678600000000, -0.0000028900000000 ] - [ 0.0012615700000000, -0.0004623200000000, 0.0005865900000000 ] - [ -0.0001303300000000, 0.0001530200000000, -0.0002068800000000 ] - [ -0.0010545900000000, 0.0001390400000000, -0.0006418400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0036631400000000, 0.0011826900000000, -0.0047221500000000 ] - [ -0.0005089200000000, -0.0008551500000000, 0.0016785900000000 ] - [ -0.0028558100000000, 0.0025810300000000, -0.0047221500000000 ] - [ 0.0009950400000000, -0.0000131700000000, 0.0016785900000000 ] - [ 0.0085570900000000, -0.0080872100000000, 0.0034649700000000 ] - [ -0.0053937400000000, 0.0041406600000000, 0.0055451900000000 ] - [ 0.0027251800000000, 0.0114542600000000, 0.0034649700000000 ] - [ -0.0008890400000000, -0.0067414400000000, 0.0055451900000000 ] - [ -0.0008073300000000, -0.0037637200000000, -0.0047221500000000 ] - [ -0.0004861200000000, 0.0008683100000000, 0.0016785900000000 ] - [ -0.0112822700000000, -0.0033670500000000, 0.0034649700000000 ] - [ 0.0062827800000000, 0.0026007900000000, 0.0055451900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003897100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002605800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002839700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005019900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2111563600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074083400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020260900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020260300000000 ] - [ -0.0005886500000000, -0.0007721700000000, 0.0022628700000000 ] - [ 0.0000961300000000, -0.0000213900000000, -0.0018872700000000 ] - [ 0.0248385100000000, -0.0178011000000000, 0.0239480100000000 ] - [ 0.0007004200000000, -0.0014508800000000, -0.0036684400000000 ] - [ -0.0000450500000000, 0.0000571700000000, 0.0006068800000000 ] - [ -0.0005756500000000, 0.0003758800000000, -0.0002542300000000 ] - [ 0.0029969500000000, 0.0304113400000000, 0.0239480100000000 ] - [ 0.0009062900000000, 0.0013320200000000, -0.0036684400000000 ] - [ -0.0000269900000000, -0.0000676000000000, 0.0006068800000000 ] - [ -0.0000377000000000, -0.0006864700000000, -0.0002542300000000 ] - [ 0.0006597800000000, -0.0003792900000000, 0.0006266100000000 ] - [ 0.0002481500000000, -0.0001494700000000, -0.0003487300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1199200900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016827100000000 ] - [ -0.0000014100000000, 0.0007610300000000, 0.0006266100000000 ] - [ 0.0000053700000000, 0.0002896400000000, -0.0003487300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000529600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004113900000000 ] - [ -0.0278354600000000, -0.0126102300000000, 0.0239480100000000 ] - [ -0.0016067100000000, 0.0001188600000000, -0.0036684400000000 ] - [ 0.0009630500000000, -0.0001237000000000, 0.0022628700000000 ] - [ -0.0000295400000000, 0.0000939400000000, -0.0018872700000000 ] - [ -0.0003743900000000, 0.0008958700000000, 0.0022628700000000 ] - [ -0.0000665900000000, -0.0000725600000000, -0.0018872700000000 ] - [ 0.0000720400000000, 0.0000104300000000, 0.0006068800000000 ] - [ 0.0006133500000000, 0.0003105900000000, -0.0002542300000000 ] - [ -0.0006583700000000, -0.0003817400000000, 0.0006266100000000 ] - [ -0.0002535200000000, -0.0001401700000000, -0.0003487300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0036856600000000, -0.0012174000000000, 0.0046170300000000 ] - [ 0.0004878100000000, 0.0008165200000000, -0.0018252600000000 ] - [ 0.0028971300000000, -0.0025831800000000, 0.0046170300000000 ] - [ -0.0009510300000000, 0.0000141900000000, -0.0018252600000000 ] - [ -0.0085709300000000, 0.0081554900000000, -0.0036388800000000 ] - [ 0.0053830900000000, -0.0040641800000000, -0.0056859900000000 ] - [ -0.0027774000000000, -0.0115003900000000, -0.0036388800000000 ] - [ 0.0008281400000000, 0.0066939800000000, -0.0056859900000000 ] - [ 0.0007885300000000, 0.0038005700000000, 0.0046170300000000 ] - [ 0.0004632200000000, -0.0008307100000000, -0.0018252600000000 ] - [ 0.0113483300000000, 0.0033449000000000, -0.0036388800000000 ] - [ -0.0062112300000000, -0.0026298000000000, -0.0056859900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011247000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004897400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004725400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002307000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2181037800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073184000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019997300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019988500000000 ] - [ 0.0005286000000000, 0.0007532600000000, -0.0020844500000000 ] - [ -0.0001565600000000, -0.0000219700000000, 0.0020837500000000 ] - [ -0.0244933000000000, 0.0173267200000000, -0.0240040400000000 ] - [ -0.0007180200000000, 0.0012513500000000, 0.0037416900000000 ] - [ -0.0001344700000000, -0.0001478800000000, -0.0005266600000000 ] - [ 0.0003989700000000, -0.0004508800000000, 0.0003367000000000 ] - [ -0.0027587300000000, -0.0298751800000000, -0.0240040400000000 ] - [ -0.0007246900000000, -0.0012475000000000, 0.0037416900000000 ] - [ 0.0001953000000000, -0.0000425200000000, -0.0005266600000000 ] - [ 0.0001909900000000, 0.0005709600000000, 0.0003367000000000 ] - [ -0.0006007500000000, 0.0004149900000000, -0.0004426800000000 ] - [ -0.0001911100000000, 0.0001940700000000, 0.0005401700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1261594800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020354000000000 ] - [ -0.0000590200000000, -0.0007277600000000, -0.0004426800000000 ] - [ -0.0000725200000000, -0.0002625400000000, 0.0005401700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003864200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000656100000000 ] - [ 0.0272520300000000, 0.0125484600000000, -0.0240040400000000 ] - [ 0.0014427100000000, -0.0000038500000000, 0.0037416900000000 ] - [ -0.0009166400000000, 0.0000811500000000, -0.0020844500000000 ] - [ 0.0000973100000000, -0.0001246000000000, 0.0020837500000000 ] - [ 0.0003880400000000, -0.0008344100000000, -0.0020844500000000 ] - [ 0.0000592600000000, 0.0001465700000000, 0.0020837500000000 ] - [ -0.0000608300000000, 0.0001904000000000, -0.0005266600000000 ] - [ -0.0005899600000000, -0.0001200800000000, 0.0003367000000000 ] - [ 0.0006597700000000, 0.0003127700000000, -0.0004426800000000 ] - [ 0.0002636300000000, 0.0000684700000000, 0.0005401700000000 ]- atom: 21 displacement: [ 0.0100000000000000, -0.0000000000402489, 0.0000000000000000 ] forces: - [ 0.0209842000000000, 0.0088728900000000, -0.0009970100000000 ] - [ -0.0003736000000000, 0.0003930600000000, 0.0000468400000000 ] - [ 0.0009644300000000, 0.0010377400000000, 0.0004076400000000 ] - [ 0.0003149300000000, 0.0001194200000000, -0.0001012600000000 ] - [ -0.0005261600000000, 0.0009560600000000, 0.0006795000000000 ] - [ -0.0011134700000000, 0.0015217500000000, -0.0001319300000000 ] - [ 0.0045484200000000, -0.0007020800000000, 0.0012958800000000 ] - [ 0.0042290100000000, 0.0005202200000000, 0.0007014600000000 ] - [ 0.0258640100000000, -0.0029431200000000, 0.0021190300000000 ] - [ -0.0003270000000000, -0.0007114900000000, 0.0000712300000000 ] - [ -0.0001094600000000, -0.0011260000000000, -0.0007756700000000 ] - [ -0.0002569200000000, -0.0018641600000000, -0.0000221100000000 ] - [ 0.0007648700000000, -0.0090390500000000, -0.0016683400000000 ] - [ 0.0001178800000000, -0.0000169200000000, -0.0003120300000000 ] - [ 0.0001680700000000, 0.0000689100000000, -0.0005805900000000 ] - [ 0.0002240800000000, -0.0000452500000000, -0.0001621000000000 ] - [ 0.0013509000000000, -0.0015453800000000, -0.0005255800000000 ] - [ -0.0000301400000000, 0.0000511200000000, 0.0001496600000000 ] - [ -0.0022683700000000, -0.0017549500000000, -0.0001906000000000 ] - [ 0.0001299000000000, 0.0001971400000000, -0.0006250100000000 ] - [ -0.0843520800000000, 0.0010870400000000, -0.0047425900000000 ] - [ -0.0006419800000000, 0.0000181700000000, 0.0000225000000000 ] - [ 0.0024148500000000, 0.0065264600000000, 0.0033976800000000 ] - [ -0.0002468000000000, -0.0000054700000000, 0.0000722700000000 ] - [ 0.0046054500000000, -0.0011670200000000, -0.0001794700000000 ] - [ 0.0005726000000000, -0.0001495200000000, 0.0002042900000000 ] - [ 0.0017073700000000, 0.0027509200000000, -0.0011121700000000 ] - [ 0.0002902800000000, 0.0001891500000000, -0.0000037700000000 ] - [ 0.0066198900000000, -0.0014136600000000, 0.0029950600000000 ] - [ 0.0002876000000000, -0.0001881200000000, 0.0003491700000000 ] - [ -0.0004476500000000, -0.0002190900000000, 0.0000810600000000 ] - [ -0.0004458000000000, 0.0000381100000000, 0.0000041200000000 ] - [ -0.0000559100000000, 0.0002287000000000, 0.0001491200000000 ] - [ 0.0000620800000000, -0.0000781900000000, 0.0000348100000000 ] - [ 0.0022912400000000, -0.0014755300000000, -0.0044660100000000 ] - [ 0.0009655200000000, -0.0009419000000000, 0.0045053000000000 ] - [ 0.0029114900000000, 0.0004564000000000, 0.0012443200000000 ] - [ 0.0006995000000000, 0.0002643300000000, 0.0005810500000000 ] - [ 0.0001362700000000, -0.0029999000000000, -0.0006853600000000 ] - [ -0.0001260800000000, 0.0002256100000000, -0.0000959100000000 ] - [ 0.0009234500000000, 0.0047913000000000, 0.0003426200000000 ] - [ -0.0001860800000000, 0.0003989300000000, 0.0001432600000000 ] - [ 0.0037557000000000, -0.0064408100000000, 0.0001737800000000 ] - [ -0.0001060900000000, -0.0004460200000000, -0.0001644500000000 ] - [ 0.0019917500000000, 0.0009769200000000, -0.0009608400000000 ] - [ 0.0001214500000000, 0.0002018300000000, -0.0001240300000000 ] - [ 0.0007465100000000, 0.0010741500000000, 0.0032745900000000 ] - [ 0.0008499100000000, 0.0023073200000000, -0.0044193900000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000402489, 0.0000000000000000 ] forces: - [ -0.0222319100000000, -0.0095297700000000, 0.0008938800000000 ] - [ 0.0003514100000000, -0.0004335700000000, -0.0001855500000000 ] - [ -0.0009223700000000, -0.0010436800000000, -0.0005426000000000 ] - [ -0.0002735300000000, -0.0001158000000000, -0.0000363700000000 ] - [ 0.0005491000000000, -0.0009021900000000, -0.0008112700000000 ] - [ 0.0011405400000000, -0.0014734900000000, -0.0000111600000000 ] - [ -0.0045872400000000, 0.0006959700000000, -0.0014326600000000 ] - [ -0.0042722200000000, -0.0005312100000000, -0.0008174600000000 ] - [ -0.0242776900000000, 0.0028084400000000, -0.0021764200000000 ] - [ 0.0003023500000000, 0.0007458300000000, -0.0002119500000000 ] - [ 0.0001473900000000, 0.0010842800000000, 0.0006410400000000 ] - [ 0.0002839300000000, 0.0018350400000000, -0.0001121500000000 ] - [ -0.0008786200000000, 0.0091486800000000, 0.0009177300000000 ] - [ -0.0001271100000000, -0.0000057900000000, -0.0004258500000000 ] - [ -0.0001633800000000, -0.0000443600000000, -0.0001649400000000 ] - [ -0.0002170600000000, 0.0000719700000000, -0.0005811500000000 ] - [ -0.0013549300000000, 0.0015784900000000, 0.0005877100000000 ] - [ 0.0000383700000000, -0.0000491500000000, -0.0001088700000000 ] - [ 0.0022428000000000, 0.0017288900000000, 0.0002432100000000 ] - [ -0.0001315400000000, -0.0001919400000000, 0.0006319800000000 ] - [ 0.0840067100000000, -0.0004617600000000, 0.0048181100000000 ] - [ 0.0005844700000000, -0.0000420100000000, 0.0001627300000000 ] - [ -0.0024470500000000, -0.0067114000000000, -0.0033251400000000 ] - [ 0.0002191700000000, -0.0001886400000000, 0.0000059400000000 ] - [ -0.0047615300000000, 0.0010886100000000, 0.0002061900000000 ] - [ -0.0007444700000000, 0.0000650800000000, -0.0001282700000000 ] - [ -0.0015562700000000, -0.0027094400000000, 0.0011983000000000 ] - [ -0.0001182700000000, -0.0001116500000000, 0.0000796500000000 ] - [ -0.0065012100000000, 0.0013454900000000, -0.0029584400000000 ] - [ -0.0001177100000000, 0.0000787400000000, -0.0002672500000000 ] - [ 0.0005017200000000, 0.0002526400000000, 0.0001000100000000 ] - [ 0.0005023500000000, -0.0000078600000000, 0.0001818000000000 ] - [ 0.0000570400000000, -0.0002473200000000, 0.0001847800000000 ] - [ -0.0000630400000000, 0.0000714500000000, 0.0002980800000000 ] - [ -0.0023671900000000, 0.0015063600000000, 0.0046209500000000 ] - [ -0.0010376000000000, 0.0009730500000000, -0.0042798000000000 ] - [ -0.0028905200000000, -0.0004318300000000, -0.0008775000000000 ] - [ -0.0006975100000000, -0.0002622900000000, -0.0002564600000000 ] - [ -0.0002944700000000, 0.0031064100000000, 0.0007587700000000 ] - [ -0.0000251500000000, -0.0001294500000000, 0.0001780800000000 ] - [ -0.0008381700000000, -0.0048180700000000, -0.0001553100000000 ] - [ 0.0002583300000000, -0.0004318100000000, 0.0000409100000000 ] - [ -0.0037290000000000, 0.0064728800000000, 0.0000143200000000 ] - [ 0.0001155300000000, 0.0005134100000000, 0.0003524400000000 ] - [ -0.0019745000000000, -0.0007682900000000, 0.0010277600000000 ] - [ -0.0001055700000000, -0.0000097200000000, 0.0002012000000000 ] - [ -0.0007435300000000, -0.0011384100000000, -0.0031018900000000 ] - [ -0.0008508200000000, -0.0023808300000000, 0.0046228800000000 ]- atom: 21 displacement: [ -0.0049999999761718, 0.0086602540516016, 0.0000000000000000 ] forces: - [ -0.0043894800000000, 0.0011982300000000, -0.0006772100000000 ] - [ 0.0003396200000000, 0.0000525900000000, -0.0001143500000000 ] - [ 0.0003579900000000, -0.0018358800000000, -0.0002312300000000 ] - [ 0.0000156100000000, -0.0001565400000000, -0.0000414000000000 ] - [ 0.0007364000000000, -0.0008856800000000, -0.0008220800000000 ] - [ 0.0007748600000000, -0.0016910000000000, -0.0000936800000000 ] - [ -0.0021364900000000, 0.0042635100000000, -0.0022259000000000 ] - [ -0.0022268900000000, 0.0029848600000000, -0.0001518200000000 ] - [ -0.0131160000000000, 0.0046814300000000, -0.0010066200000000 ] - [ -0.0001514900000000, 0.0005481800000000, 0.0000517500000000 ] - [ -0.0005884400000000, -0.0001059800000000, -0.0002746400000000 ] - [ -0.0003080400000000, -0.0002702600000000, 0.0000036100000000 ] - [ -0.0080316400000000, 0.0486918000000000, 0.0005992400000000 ] - [ -0.0000881700000000, 0.0001076800000000, -0.0003674800000000 ] - [ -0.0001552800000000, 0.0001325700000000, 0.0005578800000000 ] - [ -0.0000601800000000, 0.0004190900000000, -0.0014408200000000 ] - [ -0.0006638000000000, -0.0007439100000000, -0.0003780500000000 ] - [ -0.0000154600000000, -0.0002658100000000, -0.0000616600000000 ] - [ 0.0016609900000000, 0.0021897300000000, 0.0002609500000000 ] - [ -0.0000429800000000, 0.0001185600000000, 0.0006664700000000 ] - [ 0.0422886500000000, -0.0817858900000000, 0.0021910900000000 ] - [ 0.0003035800000000, -0.0006999100000000, -0.0003701800000000 ] - [ 0.0038878000000000, 0.0022304500000000, 0.0020725600000000 ] - [ 0.0003624100000000, 0.0000148500000000, -0.0001484400000000 ] - [ -0.0016506600000000, 0.0003101900000000, 0.0008398000000000 ] - [ -0.0003650300000000, -0.0000011000000000, -0.0001566200000000 ] - [ -0.0003379900000000, -0.0005224200000000, 0.0002447500000000 ] - [ 0.0000876700000000, 0.0002176500000000, -0.0000229900000000 ] - [ -0.0057534300000000, -0.0000459800000000, -0.0022367100000000 ] - [ -0.0001761200000000, -0.0001128900000000, -0.0000971500000000 ] - [ 0.0002819600000000, 0.0000349600000000, 0.0002183600000000 ] - [ 0.0000518900000000, -0.0000980600000000, 0.0002126900000000 ] - [ 0.0000513200000000, 0.0023481300000000, -0.0008294200000000 ] - [ 0.0000122900000000, 0.0001373100000000, 0.0001382200000000 ] - [ -0.0014022300000000, 0.0001992800000000, 0.0032398400000000 ] - [ -0.0013582800000000, 0.0001016200000000, -0.0037268200000000 ] - [ -0.0012450100000000, -0.0004071000000000, -0.0007209500000000 ] - [ -0.0004793200000000, -0.0003618200000000, -0.0001147100000000 ] - [ -0.0022384900000000, 0.0067100000000000, 0.0025060100000000 ] - [ -0.0002470900000000, 0.0002932400000000, -0.0000692700000000 ] - [ 0.0013867100000000, 0.0050757800000000, 0.0001518600000000 ] - [ 0.0001045300000000, -0.0001049400000000, 0.0001847800000000 ] - [ -0.0050481500000000, 0.0082372900000000, 0.0004766200000000 ] - [ 0.0000468900000000, 0.0002968600000000, 0.0002452900000000 ] - [ -0.0015465000000000, -0.0001385300000000, 0.0007817700000000 ] - [ -0.0000400200000000, -0.0001280200000000, 0.0000518900000000 ] - [ 0.0005875200000000, -0.0007544300000000, 0.0008444400000000 ] - [ 0.0005239700000000, -0.0004797000000000, -0.0001597100000000 ]- atom: 21 displacement: [ 0.0049999999761718, -0.0086602540516016, 0.0000000000000000 ] forces: - [ 0.0044565500000000, -0.0011889400000000, 0.0005172100000000 ] - [ -0.0003663900000000, -0.0000897200000000, -0.0000243700000000 ] - [ -0.0002900700000000, 0.0017941400000000, 0.0000948100000000 ] - [ 0.0000287500000000, 0.0001550200000000, -0.0000964300000000 ] - [ -0.0007026600000000, 0.0009245900000000, 0.0006849700000000 ] - [ -0.0007465500000000, 0.0017295400000000, -0.0000427200000000 ] - [ 0.0021076600000000, -0.0042804800000000, 0.0021236500000000 ] - [ 0.0021888400000000, -0.0029914200000000, 0.0000153700000000 ] - [ 0.0135060300000000, -0.0045917300000000, 0.0008785100000000 ] - [ 0.0001301700000000, -0.0005101100000000, -0.0001905100000000 ] - [ 0.0006014900000000, 0.0000593600000000, 0.0001268900000000 ] - [ 0.0003286100000000, 0.0002270100000000, -0.0001319300000000 ] - [ 0.0083363000000000, -0.0514979000000000, -0.0014424700000000 ] - [ 0.0000792500000000, -0.0001294600000000, -0.0003713700000000 ] - [ 0.0001600800000000, -0.0001090200000000, -0.0013066300000000 ] - [ 0.0000663400000000, -0.0003930900000000, 0.0007005000000000 ] - [ 0.0006590200000000, 0.0007411200000000, 0.0004095700000000 ] - [ 0.0000219900000000, 0.0002634400000000, 0.0001045400000000 ] - [ -0.0016664100000000, -0.0021752900000000, -0.0002235300000000 ] - [ 0.0000387800000000, -0.0001173400000000, -0.0006273100000000 ] - [ -0.0432361200000000, 0.0845510700000000, -0.0019218600000000 ] - [ -0.0003615200000000, 0.0006700000000000, 0.0005541800000000 ] - [ -0.0038994200000000, -0.0024407100000000, -0.0020067900000000 ] - [ -0.0003783900000000, -0.0002054900000000, 0.0002192800000000 ] - [ 0.0014943500000000, -0.0003952300000000, -0.0007635800000000 ] - [ 0.0001952500000000, -0.0000828300000000, 0.0002276200000000 ] - [ 0.0005140600000000, 0.0006056800000000, -0.0001722000000000 ] - [ 0.0000863000000000, -0.0001316400000000, 0.0000935900000000 ] - [ 0.0058484500000000, -0.0000673600000000, 0.0022715900000000 ] - [ 0.0003409800000000, 0.0000050200000000, 0.0001700100000000 ] - [ -0.0002247200000000, -0.0000083600000000, -0.0000251700000000 ] - [ -0.0000011100000000, 0.0001217600000000, -0.0000300900000000 ] - [ -0.0000382100000000, -0.0023092900000000, 0.0011427000000000 ] - [ -0.0000129600000000, -0.0001403900000000, 0.0001947000000000 ] - [ 0.0013630300000000, -0.0001599900000000, -0.0030812800000000 ] - [ 0.0013147400000000, -0.0000603500000000, 0.0039467300000000 ] - [ 0.0012566900000000, 0.0004111600000000, 0.0010642100000000 ] - [ 0.0004771100000000, 0.0003603400000000, 0.0004463900000000 ] - [ 0.0020294700000000, -0.0064932900000000, -0.0023737000000000 ] - [ 0.0000863900000000, -0.0001921000000000, 0.0001421700000000 ] - [ -0.0013615100000000, -0.0051635800000000, 0.0000397500000000 ] - [ -0.0000342800000000, 0.0000705600000000, 0.0000025000000000 ] - [ 0.0051941400000000, -0.0082931400000000, -0.0002957500000000 ] - [ -0.0000357100000000, -0.0002304900000000, -0.0000567200000000 ] - [ 0.0015436600000000, 0.0003354800000000, -0.0007049300000000 ] - [ 0.0000574700000000, 0.0003207200000000, 0.0000173400000000 ] - [ -0.0006097600000000, 0.0006873800000000, -0.0006449600000000 ] - [ -0.0005461500000000, 0.0004153600000000, 0.0003455100000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000785500000000, -0.0022668600000000, 0.0050801100000000 ] - [ -0.0001424400000000, -0.0000969000000000, -0.0033487800000000 ] - [ 0.0000830600000000, 0.0007314500000000, 0.0009818600000000 ] - [ -0.0005466900000000, -0.0001022100000000, -0.0010977600000000 ] - [ 0.0006376300000000, -0.0010951400000000, 0.0005610700000000 ] - [ -0.0004286500000000, 0.0010274300000000, -0.0003854100000000 ] - [ -0.0005312100000000, -0.0022269900000000, 0.0156482700000000 ] - [ -0.0004507200000000, 0.0005240800000000, 0.0037673500000000 ] - [ 0.0004307700000000, 0.0006575400000000, 0.0051269000000000 ] - [ 0.0002744700000000, 0.0002406400000000, -0.0033090500000000 ] - [ 0.0001576700000000, -0.0012645800000000, 0.0004096000000000 ] - [ 0.0001076400000000, 0.0012224500000000, -0.0005273200000000 ] - [ -0.0002948900000000, 0.0017874100000000, 0.0049301000000000 ] - [ 0.0000253800000000, 0.0000584600000000, -0.0006704800000000 ] - [ -0.0002097600000000, 0.0006337700000000, 0.0004213900000000 ] - [ 0.0001025000000000, -0.0005401300000000, 0.0004918100000000 ] - [ 0.0001389200000000, -0.0005735100000000, 0.0021871400000000 ] - [ 0.0004162500000000, 0.0004592500000000, -0.0019613800000000 ] - [ -0.0007656400000000, -0.0012867000000000, -0.0004273900000000 ] - [ 0.0000663600000000, -0.0003090100000000, 0.0005680700000000 ] - [ -0.0047484400000000, -0.0007618600000000, -0.0538842300000000 ] - [ -0.0000982000000000, -0.0005853000000000, 0.0044616200000000 ] - [ 0.0029206300000000, 0.0041732700000000, 0.0008252100000000 ] - [ -0.0007778700000000, -0.0008707300000000, 0.0008448400000000 ] - [ -0.0004258700000000, 0.0000416600000000, -0.0010882000000000 ] - [ 0.0003264500000000, 0.0001660600000000, 0.0005404800000000 ] - [ 0.0001015700000000, 0.0003450400000000, -0.0004027900000000 ] - [ 0.0000478200000000, 0.0002780100000000, 0.0005457700000000 ] - [ 0.0039154400000000, -0.0001879600000000, 0.0003224100000000 ] - [ -0.0006409300000000, 0.0000615700000000, 0.0003275300000000 ] - [ 0.0001176700000000, -0.0000865700000000, -0.0001063100000000 ] - [ 0.0000386500000000, -0.0001347500000000, -0.0001142800000000 ] - [ -0.0000569000000000, -0.0012957200000000, -0.0011302100000000 ] - [ 0.0002178100000000, 0.0008781700000000, 0.0012921200000000 ] - [ -0.0047697000000000, 0.0024780500000000, 0.0049768500000000 ] - [ 0.0039417100000000, -0.0013932700000000, 0.0051594500000000 ] - [ -0.0003839400000000, -0.0001684900000000, -0.0003948000000000 ] - [ 0.0000669300000000, 0.0000174500000000, 0.0005527600000000 ] - [ -0.0009115600000000, 0.0026458800000000, -0.0002934700000000 ] - [ 0.0011911000000000, -0.0018327700000000, 0.0012159600000000 ] - [ -0.0004401100000000, -0.0001771200000000, -0.0024186600000000 ] - [ 0.0001339500000000, -0.0002619800000000, 0.0012733600000000 ] - [ 0.0000635300000000, -0.0002686600000000, -0.0024154300000000 ] - [ 0.0001079300000000, -0.0000823600000000, 0.0012716500000000 ] - [ 0.0005880400000000, 0.0000971500000000, -0.0002775300000000 ] - [ -0.0001059800000000, 0.0000054500000000, 0.0003392400000000 ] - [ 0.0037931600000000, 0.0028083700000000, 0.0051078500000000 ] - [ -0.0032049800000000, -0.0034690300000000, 0.0050227000000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000759400000000, 0.0022634400000000, -0.0052148700000000 ] - [ 0.0001173100000000, 0.0000563500000000, 0.0032109400000000 ] - [ -0.0000332900000000, -0.0007514500000000, -0.0011178500000000 ] - [ 0.0005983100000000, 0.0000986700000000, 0.0009618700000000 ] - [ -0.0006107600000000, 0.0011335500000000, -0.0007200300000000 ] - [ 0.0004547600000000, -0.0009806500000000, 0.0002671600000000 ] - [ 0.0004569800000000, 0.0025398600000000, -0.0167570300000000 ] - [ 0.0003755400000000, -0.0003551800000000, -0.0033183200000000 ] - [ -0.0004950700000000, -0.0005813700000000, -0.0052840200000000 ] - [ -0.0002998200000000, -0.0002009800000000, 0.0031687100000000 ] - [ -0.0001428900000000, 0.0012276900000000, -0.0005667100000000 ] - [ -0.0000847000000000, -0.0012533100000000, 0.0004085300000000 ] - [ 0.0002573100000000, -0.0016226000000000, -0.0056293700000000 ] - [ -0.0000340600000000, -0.0000792600000000, -0.0000759600000000 ] - [ 0.0002194000000000, -0.0006202000000000, -0.0011740200000000 ] - [ -0.0000927600000000, 0.0005584700000000, -0.0012345000000000 ] - [ -0.0001381200000000, 0.0005581800000000, -0.0021621000000000 ] - [ -0.0004167200000000, -0.0004690600000000, 0.0020096000000000 ] - [ 0.0007590500000000, 0.0012934300000000, 0.0004588800000000 ] - [ -0.0000706700000000, 0.0003091800000000, -0.0005006400000000 ] - [ 0.0048120800000000, 0.0000007900000000, 0.0544378700000000 ] - [ 0.0000436300000000, 0.0005532200000000, -0.0042711400000000 ] - [ -0.0029277500000000, -0.0043595700000000, -0.0007722600000000 ] - [ 0.0007720300000000, 0.0006924400000000, -0.0007739200000000 ] - [ 0.0002500100000000, -0.0001222100000000, 0.0011840100000000 ] - [ -0.0004955100000000, -0.0002454100000000, -0.0004695400000000 ] - [ 0.0000810400000000, -0.0002503500000000, 0.0004696100000000 ] - [ 0.0001241000000000, -0.0001955600000000, -0.0004694500000000 ] - [ -0.0037643600000000, 0.0000807400000000, -0.0002311200000000 ] - [ 0.0007909500000000, -0.0001718600000000, -0.0002589300000000 ] - [ -0.0000602300000000, 0.0000999700000000, 0.0002990300000000 ] - [ 0.0000188300000000, 0.0001459700000000, 0.0002940000000000 ] - [ 0.0000569900000000, 0.0013070900000000, 0.0014756900000000 ] - [ -0.0002124000000000, -0.0008618100000000, -0.0009624200000000 ] - [ 0.0047709000000000, -0.0024554400000000, -0.0048345600000000 ] - [ -0.0039331900000000, 0.0014223200000000, -0.0049129400000000 ] - [ 0.0003767800000000, 0.0001612700000000, 0.0007097600000000 ] - [ -0.0000654900000000, -0.0000168700000000, -0.0002101400000000 ] - [ 0.0007472700000000, -0.0025223600000000, 0.0003554800000000 ] - [ -0.0013734600000000, 0.0019711600000000, -0.0011534700000000 ] - [ 0.0004947500000000, 0.0001763100000000, 0.0026004900000000 ] - [ -0.0000729500000000, 0.0002170300000000, -0.0010868400000000 ] - [ -0.0000496000000000, 0.0003734700000000, 0.0026037800000000 ] - [ -0.0000836600000000, 0.0001445800000000, -0.0010886600000000 ] - [ -0.0005746100000000, 0.0000876400000000, 0.0003594900000000 ] - [ 0.0001247700000000, 0.0001828800000000, -0.0002708600000000 ] - [ -0.0038730100000000, -0.0029095800000000, -0.0049673200000000 ] - [ 0.0031263900000000, 0.0033694300000000, -0.0047859200000000 ]- atom: 23 displacement: [ 0.0100000000000000, -0.0000000000402489, 0.0000000000000000 ] forces: - [ 0.0004988500000000, -0.0004818400000000, -0.0004454500000000 ] - [ 0.0000236800000000, 0.0000981300000000, -0.0000583500000000 ] - [ -0.0043508600000000, 0.0005208800000000, -0.0012497200000000 ] - [ -0.0006471900000000, -0.0003738400000000, -0.0000582500000000 ] - [ -0.0010042700000000, 0.0007704700000000, -0.0001945800000000 ] - [ -0.0014586300000000, 0.0025130400000000, 0.0012321100000000 ] - [ -0.0000662400000000, -0.0005208200000000, -0.0003577800000000 ] - [ 0.0135519100000000, 0.0026447900000000, -0.0061269100000000 ] - [ 0.0016733900000000, 0.0010196100000000, -0.0004478100000000 ] - [ 0.0005153100000000, 0.0003928300000000, -0.0007852400000000 ] - [ 0.0013230600000000, -0.0000495200000000, 0.0002833100000000 ] - [ 0.0042176500000000, 0.0039045300000000, 0.0047282400000000 ] - [ -0.0002271400000000, -0.0002590600000000, -0.0003982300000000 ] - [ -0.0000225200000000, -0.0000743800000000, -0.0004142400000000 ] - [ 0.0000461100000000, -0.0000158200000000, -0.0003919500000000 ] - [ 0.0003666900000000, 0.0001912800000000, -0.0003587200000000 ] - [ 0.0598840400000000, -0.0381769100000000, 0.0240998700000000 ] - [ 0.0003449700000000, -0.0006654200000000, 0.0007325400000000 ] - [ -0.0012530800000000, 0.0010901700000000, -0.0005884100000000 ] - [ -0.0012654900000000, 0.0007017000000000, -0.0000485500000000 ] - [ 0.0024037700000000, 0.0058710300000000, 0.0030098800000000 ] - [ -0.0002600900000000, 0.0002874200000000, -0.0006789800000000 ] - [ -0.1030026900000000, 0.0339005600000000, -0.0268034100000000 ] - [ -0.0003366500000000, 0.0001259800000000, 0.0000571400000000 ] - [ 0.0004269000000000, -0.0004451600000000, -0.0000411100000000 ] - [ 0.0000026300000000, -0.0004430300000000, -0.0000558200000000 ] - [ -0.0004550500000000, -0.0050354800000000, 0.0004511000000000 ] - [ -0.0001792400000000, -0.0004266400000000, 0.0001361700000000 ] - [ 0.0006458100000000, 0.0000717800000000, 0.0001787700000000 ] - [ 0.0011960400000000, 0.0000038500000000, -0.0002037100000000 ] - [ 0.0001425500000000, 0.0000110400000000, 0.0002100400000000 ] - [ 0.0020139500000000, -0.0006337700000000, -0.0004839600000000 ] - [ 0.0003897800000000, -0.0020151500000000, 0.0028634600000000 ] - [ -0.0002085200000000, -0.0006701500000000, -0.0028230700000000 ] - [ -0.0002185100000000, -0.0000710400000000, -0.0001612900000000 ] - [ -0.0008420700000000, -0.0028370300000000, 0.0018927900000000 ] - [ 0.0019128900000000, -0.0009948000000000, 0.0001182200000000 ] - [ 0.0005320400000000, -0.0004544300000000, -0.0001314500000000 ] - [ 0.0145458200000000, -0.0036475000000000, 0.0021916700000000 ] - [ 0.0002710300000000, 0.0001683400000000, 0.0000728300000000 ] - [ 0.0021419600000000, 0.0041520700000000, -0.0017380000000000 ] - [ 0.0002832300000000, -0.0000240200000000, 0.0010964500000000 ] - [ -0.0002599200000000, -0.0015969600000000, 0.0003479200000000 ] - [ 0.0001667300000000, -0.0000891300000000, 0.0003192100000000 ] - [ 0.0026498900000000, -0.0011294700000000, -0.0020597600000000 ] - [ 0.0026530200000000, -0.0008428000000000, 0.0031084000000000 ] - [ 0.0001564200000000, 0.0003588800000000, 0.0001209100000000 ] - [ 0.0010780200000000, 0.0031757800000000, -0.0001462800000000 ]- atom: 23 displacement: [ -0.0100000000000000, 0.0000000000402489, 0.0000000000000000 ] forces: - [ -0.0005309900000000, 0.0004432400000000, 0.0003088300000000 ] - [ -0.0000537900000000, -0.0001303200000000, -0.0000774100000000 ] - [ 0.0043723100000000, -0.0005380900000000, 0.0011357200000000 ] - [ 0.0006877300000000, 0.0003616800000000, -0.0000799200000000 ] - [ 0.0010246700000000, -0.0007250200000000, 0.0000536200000000 ] - [ 0.0014805700000000, -0.0024848100000000, -0.0013757000000000 ] - [ 0.0000193900000000, 0.0005208300000000, 0.0002135100000000 ] - [ -0.0139776300000000, -0.0029220600000000, 0.0063030200000000 ] - [ -0.0016690400000000, -0.0010003900000000, 0.0003087100000000 ] - [ -0.0005312000000000, -0.0003452700000000, 0.0006458300000000 ] - [ -0.0012977700000000, 0.0000095600000000, -0.0004184000000000 ] - [ -0.0042502600000000, -0.0039147600000000, -0.0048432300000000 ] - [ 0.0002168100000000, 0.0002389800000000, -0.0003537300000000 ] - [ 0.0000140000000000, 0.0000543900000000, -0.0003258800000000 ] - [ -0.0000376700000000, 0.0000371500000000, -0.0003486200000000 ] - [ -0.0003587800000000, -0.0001718400000000, -0.0003732000000000 ] - [ -0.0615536700000000, 0.0400700500000000, -0.0252403100000000 ] - [ -0.0003357700000000, 0.0006612300000000, -0.0006793700000000 ] - [ 0.0012469200000000, -0.0010846700000000, 0.0006212400000000 ] - [ 0.0012578000000000, -0.0006955700000000, 0.0000915400000000 ] - [ -0.0024580600000000, -0.0059392800000000, -0.0028399400000000 ] - [ 0.0002057100000000, -0.0003077800000000, 0.0008696700000000 ] - [ 0.1052244000000000, -0.0357882000000000, 0.0277595700000000 ] - [ 0.0003157400000000, -0.0003151100000000, 0.0000126900000000 ] - [ -0.0006067500000000, 0.0003614100000000, 0.0001163200000000 ] - [ -0.0001770200000000, 0.0003598200000000, 0.0001272700000000 ] - [ 0.0006403300000000, 0.0051532000000000, -0.0004002300000000 ] - [ 0.0003511600000000, 0.0005074200000000, -0.0000631500000000 ] - [ -0.0004833000000000, -0.0001829500000000, -0.0001052600000000 ] - [ -0.0010278000000000, -0.0001158200000000, 0.0002700500000000 ] - [ -0.0000848000000000, 0.0000070200000000, -0.0000227600000000 ] - [ -0.0019528200000000, 0.0006610000000000, 0.0006767600000000 ] - [ -0.0003576200000000, 0.0020144400000000, -0.0025246500000000 ] - [ 0.0002107700000000, 0.0006654200000000, 0.0031645900000000 ] - [ 0.0001576800000000, 0.0001129300000000, 0.0003503900000000 ] - [ 0.0007551000000000, 0.0028999900000000, -0.0017158800000000 ] - [ -0.0018867000000000, 0.0009721500000000, 0.0002148100000000 ] - [ -0.0005276300000000, 0.0004501400000000, 0.0004623800000000 ] - [ -0.0149399600000000, 0.0038189200000000, -0.0021291200000000 ] - [ -0.0004281100000000, -0.0000560400000000, 0.0000026000000000 ] - [ -0.0020747300000000, -0.0041410400000000, 0.0019068600000000 ] - [ -0.0002191600000000, -0.0000177800000000, -0.0009165700000000 ] - [ 0.0002819600000000, 0.0016665500000000, -0.0001588600000000 ] - [ -0.0001427800000000, 0.0001548800000000, -0.0001302200000000 ] - [ -0.0026148900000000, 0.0013055200000000, 0.0021040300000000 ] - [ -0.0026116200000000, 0.0010245100000000, -0.0029936500000000 ] - [ -0.0001818200000000, -0.0004207100000000, 0.0000642300000000 ] - [ -0.0010908900000000, -0.0032349200000000, 0.0003317900000000 ]- atom: 23 displacement: [ -0.0049999999761718, 0.0086602540516016, 0.0000000000000000 ] forces: - [ -0.0024682200000000, -0.0020926200000000, 0.0010525700000000 ] - [ -0.0001281500000000, -0.0006064100000000, -0.0001697600000000 ] - [ 0.0025620400000000, -0.0000561500000000, 0.0006038500000000 ] - [ 0.0004374600000000, 0.0008416100000000, 0.0000500800000000 ] - [ 0.0011834000000000, -0.0012393900000000, -0.0001893700000000 ] - [ 0.0036757600000000, -0.0019188800000000, -0.0018480900000000 ] - [ -0.0000992200000000, 0.0016131700000000, -0.0006445100000000 ] - [ -0.0045069400000000, 0.0024477900000000, 0.0007619600000000 ] - [ -0.0018760800000000, 0.0042074000000000, 0.0047312400000000 ] - [ -0.0001260100000000, -0.0002634400000000, 0.0007109900000000 ] - [ -0.0010107200000000, 0.0001586500000000, -0.0002692700000000 ] - [ 0.0019975600000000, 0.0163698100000000, 0.0078431700000000 ] - [ 0.0001529300000000, -0.0002447700000000, -0.0003229800000000 ] - [ -0.0000947100000000, -0.0001027200000000, -0.0003669500000000 ] - [ -0.0000768000000000, -0.0000278900000000, -0.0003927600000000 ] - [ -0.0002239900000000, 0.0003765100000000, -0.0006076300000000 ] - [ -0.0644297600000000, 0.0577848300000000, -0.0284530500000000 ] - [ -0.0009289200000000, 0.0006481400000000, -0.0014849300000000 ] - [ 0.0011073500000000, -0.0011086000000000, 0.0001426900000000 ] - [ 0.0008581100000000, -0.0012193800000000, 0.0001259600000000 ] - [ 0.0044778400000000, 0.0026879400000000, 0.0023259600000000 ] - [ 0.0001653700000000, 0.0000015600000000, -0.0002014700000000 ] - [ 0.0836428300000000, -0.1113634500000000, 0.0179575000000000 ] - [ 0.0003443600000000, -0.0005580000000000, 0.0000335900000000 ] - [ -0.0009962800000000, 0.0007121500000000, 0.0004402400000000 ] - [ -0.0001625200000000, 0.0005662100000000, 0.0003768200000000 ] - [ -0.0048645300000000, 0.0143630200000000, 0.0001502400000000 ] - [ 0.0003652700000000, 0.0006046600000000, 0.0001873500000000 ] - [ -0.0004070500000000, -0.0001222000000000, -0.0000241900000000 ] - [ -0.0001096500000000, -0.0000485300000000, -0.0000048600000000 ] - [ 0.0000617800000000, -0.0001596400000000, 0.0001110000000000 ] - [ -0.0002094800000000, 0.0005275000000000, 0.0003789300000000 ] - [ -0.0021264300000000, 0.0006456700000000, -0.0031741200000000 ] - [ -0.0008412800000000, -0.0001085300000000, 0.0048986900000000 ] - [ 0.0000181300000000, 0.0002833500000000, 0.0008036900000000 ] - [ -0.0007939200000000, 0.0071095900000000, -0.0037131700000000 ] - [ -0.0023398200000000, 0.0013734000000000, -0.0000686300000000 ] - [ -0.0004351900000000, 0.0003677800000000, 0.0002959900000000 ] - [ -0.0099507000000000, 0.0003131700000000, -0.0017091800000000 ] - [ -0.0007087100000000, -0.0002015100000000, 0.0001168700000000 ] - [ 0.0019541000000000, 0.0013353300000000, -0.0007300500000000 ] - [ 0.0002457200000000, 0.0000466500000000, 0.0013713200000000 ] - [ 0.0007070600000000, 0.0032855000000000, -0.0001673300000000 ] - [ -0.0001382800000000, 0.0003869700000000, -0.0000903600000000 ] - [ -0.0021206900000000, 0.0005492800000000, 0.0018095200000000 ] - [ -0.0023552300000000, 0.0003997200000000, -0.0031287300000000 ] - [ 0.0000988900000000, 0.0001764100000000, 0.0004759500000000 ] - [ 0.0004733300000000, 0.0012583500000000, 0.0000051900000000 ]- atom: 23 displacement: [ 0.0049999999761718, -0.0086602540516016, 0.0000000000000000 ] forces: - [ 0.0024266200000000, 0.0020512400000000, -0.0011923600000000 ] - [ 0.0001049600000000, 0.0005670000000000, 0.0000372100000000 ] - [ -0.0025209900000000, 0.0000560300000000, -0.0007378300000000 ] - [ -0.0003954800000000, -0.0008413600000000, -0.0001839300000000 ] - [ -0.0011722300000000, 0.0012889800000000, 0.0000551200000000 ] - [ -0.0036477900000000, 0.0019772700000000, 0.0016973100000000 ] - [ 0.0000567300000000, -0.0016215100000000, 0.0005115900000000 ] - [ 0.0045015200000000, -0.0024853100000000, -0.0009485600000000 ] - [ 0.0020155500000000, -0.0047084200000000, -0.0051880300000000 ] - [ 0.0001016100000000, 0.0002975100000000, -0.0008503600000000 ] - [ 0.0010432500000000, -0.0001964000000000, 0.0001331000000000 ] - [ -0.0017884400000000, -0.0162104200000000, -0.0078547100000000 ] - [ -0.0001593900000000, 0.0002207700000000, -0.0004186000000000 ] - [ 0.0000870000000000, 0.0000820800000000, -0.0003755100000000 ] - [ 0.0000860100000000, 0.0000498400000000, -0.0003488400000000 ] - [ 0.0002346300000000, -0.0003567900000000, -0.0001355700000000 ] - [ 0.0613678200000000, -0.0555910700000000, 0.0266596100000000 ] - [ 0.0009390000000000, -0.0006578600000000, 0.0015599100000000 ] - [ -0.0011089300000000, 0.0010973700000000, -0.0000905100000000 ] - [ -0.0008662800000000, 0.0012206200000000, -0.0001013700000000 ] - [ -0.0045509800000000, -0.0027245600000000, -0.0021407200000000 ] - [ -0.0002232000000000, -0.0000339500000000, 0.0003759200000000 ] - [ -0.0808480500000000, 0.1092593500000000, -0.0158728700000000 ] - [ -0.0003679300000000, 0.0003705900000000, 0.0000340700000000 ] - [ 0.0008375900000000, -0.0007922400000000, -0.0003772200000000 ] - [ -0.0000107200000000, -0.0006459800000000, -0.0003002200000000 ] - [ 0.0049568200000000, -0.0140177500000000, -0.0000788200000000 ] - [ -0.0001920100000000, -0.0005290400000000, -0.0001188800000000 ] - [ 0.0005663900000000, 0.0000102100000000, 0.0000952900000000 ] - [ 0.0002764800000000, -0.0000657300000000, 0.0000781400000000 ] - [ -0.0000108300000000, 0.0002062500000000, 0.0000733700000000 ] - [ 0.0002584100000000, -0.0004913800000000, -0.0001955600000000 ] - [ 0.0021179000000000, -0.0006579900000000, 0.0034865200000000 ] - [ 0.0008552900000000, 0.0000954800000000, -0.0045693300000000 ] - [ -0.0001040500000000, -0.0002587200000000, -0.0006278600000000 ] - [ 0.0007107200000000, -0.0071773600000000, 0.0039655600000000 ] - [ 0.0023765700000000, -0.0013810100000000, 0.0004116700000000 ] - [ 0.0004346200000000, -0.0003653000000000, 0.0000386300000000 ] - [ 0.0097162800000000, -0.0002161400000000, 0.0017644900000000 ] - [ 0.0005516700000000, 0.0003159900000000, -0.0000498000000000 ] - [ -0.0018663400000000, -0.0013618200000000, 0.0009278300000000 ] - [ -0.0001758100000000, -0.0000755800000000, -0.0011945100000000 ] - [ -0.0007173000000000, -0.0032420100000000, 0.0003573600000000 ] - [ 0.0001485700000000, -0.0003194800000000, 0.0002802200000000 ] - [ 0.0021328900000000, -0.0003390300000000, -0.0017375200000000 ] - [ 0.0023888000000000, -0.0002047300000000, 0.0032372000000000 ] - [ -0.0000970100000000, -0.0002529700000000, -0.0002906100000000 ] - [ -0.0004699500000000, -0.0013446900000000, 0.0001999900000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011360100000000, 0.0002052500000000, 0.0013024800000000 ] - [ 0.0004633700000000, -0.0001486800000000, -0.0009251500000000 ] - [ -0.0000693500000000, -0.0007066000000000, 0.0006849800000000 ] - [ -0.0001928500000000, 0.0000534800000000, -0.0007598300000000 ] - [ -0.0017182300000000, 0.0017353600000000, -0.0010252500000000 ] - [ 0.0005296400000000, -0.0001017800000000, 0.0006780800000000 ] - [ -0.0002101900000000, -0.0010684900000000, -0.0014251200000000 ] - [ -0.0065247800000000, -0.0026159100000000, 0.0081117400000000 ] - [ -0.0004107200000000, 0.0043169700000000, 0.0058798200000000 ] - [ -0.0000703200000000, 0.0000775600000000, -0.0008033500000000 ] - [ 0.0011746000000000, 0.0005057900000000, -0.0012638800000000 ] - [ 0.0051643800000000, 0.0117820100000000, 0.0117317300000000 ] - [ 0.0005253000000000, -0.0001733500000000, -0.0000327000000000 ] - [ -0.0000710300000000, -0.0000037400000000, -0.0004555800000000 ] - [ 0.0000567200000000, -0.0000553600000000, -0.0005500000000000 ] - [ 0.0002742600000000, 0.0002700300000000, -0.0001830700000000 ] - [ 0.0237457600000000, -0.0169980300000000, 0.0240784700000000 ] - [ -0.0011229600000000, 0.0009361400000000, -0.0036833100000000 ] - [ 0.0005497300000000, -0.0012319700000000, -0.0002775900000000 ] - [ -0.0000401700000000, 0.0003059900000000, 0.0005838000000000 ] - [ 0.0033229400000000, 0.0042755200000000, 0.0008941100000000 ] - [ 0.0000044400000000, -0.0002043700000000, 0.0008981500000000 ] - [ -0.0270489200000000, 0.0034822400000000, -0.0675472100000000 ] - [ 0.0000145300000000, -0.0000815300000000, 0.0006863400000000 ] - [ -0.0003661600000000, 0.0000724500000000, 0.0002208500000000 ] - [ -0.0000042200000000, -0.0001573800000000, 0.0000913500000000 ] - [ -0.0003320300000000, 0.0022789700000000, -0.0019719100000000 ] - [ -0.0000306700000000, 0.0000161900000000, 0.0017995500000000 ] - [ -0.0002561800000000, 0.0000351500000000, 0.0000944000000000 ] - [ -0.0003295800000000, 0.0000922900000000, 0.0002200200000000 ] - [ 0.0001902400000000, 0.0000852900000000, 0.0003968700000000 ] - [ 0.0010240700000000, -0.0002731400000000, -0.0002243300000000 ] - [ 0.0071357200000000, -0.0057743900000000, 0.0074700600000000 ] - [ -0.0026075500000000, 0.0020549400000000, 0.0077859600000000 ] - [ 0.0001408900000000, -0.0002335100000000, 0.0003858900000000 ] - [ 0.0006866500000000, -0.0030172400000000, 0.0003748000000000 ] - [ 0.0005521800000000, -0.0004107400000000, -0.0004062600000000 ] - [ -0.0003453300000000, 0.0003550900000000, 0.0010827400000000 ] - [ 0.0000381100000000, -0.0005029000000000, -0.0019665900000000 ] - [ 0.0000721800000000, -0.0001523300000000, 0.0017999100000000 ] - [ -0.0016842000000000, -0.0018466100000000, -0.0002325900000000 ] - [ 0.0002763300000000, -0.0000376500000000, 0.0012713800000000 ] - [ 0.0002237100000000, 0.0012477700000000, -0.0003437100000000 ] - [ -0.0000496200000000, 0.0001150300000000, 0.0006017200000000 ] - [ -0.0030188600000000, 0.0019963500000000, 0.0026763700000000 ] - [ 0.0021022100000000, -0.0007544700000000, 0.0027204000000000 ] - [ 0.0001832400000000, 0.0000472700000000, 0.0005981900000000 ] - [ -0.0008112700000000, 0.0002070500000000, -0.0010427200000000 ]- atom: 23 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011184900000000, -0.0002421400000000, -0.0014389500000000 ] - [ -0.0004907800000000, 0.0001106500000000, 0.0007866700000000 ] - [ 0.0001120800000000, 0.0007097900000000, -0.0008226000000000 ] - [ 0.0002449900000000, -0.0000531700000000, 0.0006278300000000 ] - [ 0.0017511900000000, -0.0017057200000000, 0.0008824300000000 ] - [ -0.0005097700000000, 0.0001395700000000, -0.0008067700000000 ] - [ 0.0001607300000000, 0.0010742900000000, 0.0012860700000000 ] - [ 0.0062741200000000, 0.0024853800000000, -0.0081544000000000 ] - [ 0.0004163100000000, -0.0043844700000000, -0.0060008800000000 ] - [ 0.0000472600000000, -0.0000449200000000, 0.0006696700000000 ] - [ -0.0011569700000000, -0.0005416900000000, 0.0011240500000000 ] - [ -0.0049769700000000, -0.0115182100000000, -0.0117420200000000 ] - [ -0.0005351600000000, 0.0001523200000000, -0.0007054000000000 ] - [ 0.0000625800000000, -0.0000166400000000, -0.0002879600000000 ] - [ -0.0000497100000000, 0.0000772400000000, -0.0001961900000000 ] - [ -0.0002640900000000, -0.0002433200000000, -0.0005600700000000 ] - [ -0.0241577700000000, 0.0172893700000000, -0.0238736100000000 ] - [ 0.0011111900000000, -0.0009238900000000, 0.0037259300000000 ] - [ -0.0005407000000000, 0.0012386800000000, 0.0003138500000000 ] - [ 0.0000470100000000, -0.0003113300000000, -0.0005497300000000 ] - [ -0.0034001300000000, -0.0043101600000000, -0.0007023000000000 ] - [ -0.0000637700000000, 0.0001949700000000, -0.0007202300000000 ] - [ 0.0275039000000000, -0.0040575900000000, 0.0672438200000000 ] - [ -0.0000294400000000, -0.0001084900000000, -0.0006148700000000 ] - [ 0.0001891100000000, -0.0001544300000000, -0.0001458300000000 ] - [ -0.0001698900000000, 0.0000750300000000, -0.0000213800000000 ] - [ 0.0005161700000000, -0.0022195400000000, 0.0020431200000000 ] - [ 0.0002077100000000, 0.0000733000000000, -0.0017212300000000 ] - [ 0.0004226800000000, -0.0001450400000000, -0.0000194000000000 ] - [ 0.0004888200000000, -0.0001984000000000, -0.0001454200000000 ] - [ -0.0001344200000000, -0.0000718100000000, -0.0002119300000000 ] - [ -0.0009634400000000, 0.0002838500000000, 0.0004111800000000 ] - [ -0.0072156500000000, 0.0058415100000000, -0.0072438500000000 ] - [ 0.0025556300000000, -0.0020098800000000, -0.0073641200000000 ] - [ -0.0002007200000000, 0.0002817700000000, -0.0001992100000000 ] - [ -0.0007488500000000, 0.0030297800000000, -0.0001801100000000 ] - [ -0.0005487500000000, 0.0004080800000000, 0.0007401100000000 ] - [ 0.0003452400000000, -0.0003570400000000, -0.0007573100000000 ] - [ -0.0001924800000000, 0.0006123500000000, 0.0020484500000000 ] - [ -0.0002360000000000, 0.0002552400000000, -0.0017208200000000 ] - [ 0.0017459700000000, 0.0018007600000000, 0.0004174000000000 ] - [ -0.0002197300000000, -0.0000095900000000, -0.0010975500000000 ] - [ -0.0001875900000000, -0.0011822000000000, 0.0005297100000000 ] - [ 0.0000794100000000, -0.0000537300000000, -0.0004131500000000 ] - [ 0.0030828400000000, -0.0018300200000000, -0.0026477500000000 ] - [ -0.0020617600000000, 0.0009386100000000, -0.0026027700000000 ] - [ -0.0002097200000000, -0.0001107200000000, -0.0004105100000000 ] - [ 0.0007808000000000, -0.0002683900000000, 0.0012280500000000 ]- atom: 33 displacement: [ 0.0100000000000000, -0.0000000000402489, 0.0000000000000000 ] forces: - [ 0.0003378400000000, -0.0013147500000000, -0.0000009200000000 ] - [ 0.0001351300000000, -0.0003373800000000, 0.0000529000000000 ] - [ -0.0026936600000000, 0.0001117800000000, -0.0003369400000000 ] - [ -0.0005101300000000, 0.0001419300000000, 0.0000966500000000 ] - [ 0.0070074000000000, -0.0043348100000000, 0.0024979100000000 ] - [ 0.0004184500000000, 0.0016274400000000, 0.0006672200000000 ] - [ 0.0019904100000000, 0.0020830300000000, 0.0001651600000000 ] - [ 0.0022309700000000, -0.0007079100000000, 0.0000919300000000 ] - [ 0.0000168700000000, 0.0020662400000000, 0.0001103000000000 ] - [ 0.0001771100000000, 0.0005152100000000, -0.0003416200000000 ] - [ 0.0104877000000000, 0.0032898500000000, -0.0030937600000000 ] - [ -0.0006372400000000, -0.0011555200000000, -0.0009487800000000 ] - [ -0.0006574100000000, -0.0003534800000000, -0.0003717600000000 ] - [ -0.0001340300000000, -0.0000885700000000, -0.0003685500000000 ] - [ 0.0005218600000000, 0.0003328800000000, -0.0003796600000000 ] - [ 0.0000323100000000, 0.0001169600000000, -0.0003708300000000 ] - [ 0.0121224500000000, -0.0000207500000000, -0.0002166700000000 ] - [ 0.0003548300000000, -0.0001616300000000, 0.0000409500000000 ] - [ -0.0017295900000000, 0.0011326500000000, 0.0000309100000000 ] - [ -0.0006540200000000, 0.0000056300000000, 0.0000205500000000 ] - [ -0.0000851700000000, 0.0000180000000000, 0.0000356900000000 ] - [ 0.0000357600000000, 0.0000377400000000, 0.0003067500000000 ] - [ 0.0003552100000000, -0.0023403600000000, 0.0072179600000000 ] - [ -0.0002176500000000, -0.0011998800000000, -0.0025510600000000 ] - [ 0.0000231100000000, -0.0000958700000000, -0.0000403900000000 ] - [ -0.0001124900000000, 0.0000914600000000, 0.0001697200000000 ] - [ -0.0019742600000000, 0.0006504100000000, 0.0014706100000000 ] - [ -0.0011007700000000, 0.0001563900000000, -0.0004588200000000 ] - [ 0.0024407200000000, 0.0006438400000000, 0.0006617600000000 ] - [ 0.0006174200000000, 0.0003966700000000, -0.0004467900000000 ] - [ 0.0029321600000000, 0.0002417200000000, 0.0004735000000000 ] - [ 0.0007292400000000, -0.0001341500000000, 0.0000254500000000 ] - [ -0.0423271100000000, -0.0003117800000000, 0.0006427100000000 ] - [ -0.0004414000000000, -0.0000023100000000, 0.0001638200000000 ] - [ 0.0008173300000000, -0.0016003000000000, -0.0002381400000000 ] - [ -0.0000115500000000, -0.0006339300000000, 0.0001410200000000 ] - [ 0.0002717800000000, 0.0000785800000000, 0.0001670200000000 ] - [ 0.0002711600000000, -0.0000768300000000, 0.0001659400000000 ] - [ 0.0015484700000000, 0.0013374300000000, -0.0085731400000000 ] - [ 0.0002593000000000, 0.0004064700000000, 0.0030921800000000 ] - [ 0.0022560100000000, 0.0010591000000000, 0.0012538200000000 ] - [ 0.0001292000000000, 0.0000739000000000, -0.0007772300000000 ] - [ 0.0019991500000000, -0.0013794700000000, -0.0009969900000000 ] - [ 0.0001198400000000, 0.0000783700000000, 0.0007336400000000 ] - [ 0.0019231700000000, -0.0015396800000000, -0.0005187000000000 ] - [ 0.0005370800000000, -0.0001007400000000, 0.0003782800000000 ] - [ 0.0002670100000000, 0.0010496700000000, 0.0000459300000000 ] - [ -0.0000799700000000, 0.0001467800000000, 0.0001104700000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000402489, 0.0000000000000000 ] forces: - [ -0.0003565200000000, 0.0012775200000000, -0.0001508400000000 ] - [ -0.0001630100000000, 0.0002794900000000, -0.0001801900000000 ] - [ 0.0027292700000000, -0.0001014900000000, 0.0001816100000000 ] - [ 0.0005449700000000, -0.0001255900000000, -0.0002243200000000 ] - [ -0.0071706500000000, 0.0046324000000000, -0.0028086200000000 ] - [ -0.0004075600000000, -0.0015736500000000, -0.0007960100000000 ] - [ -0.0020074600000000, -0.0020484500000000, -0.0002947000000000 ] - [ -0.0022723700000000, 0.0006898900000000, -0.0002156400000000 ] - [ -0.0000433400000000, -0.0020392300000000, -0.0002593900000000 ] - [ -0.0002086400000000, -0.0004820300000000, 0.0002120800000000 ] - [ -0.0099484600000000, -0.0031117300000000, 0.0026743700000000 ] - [ 0.0006777000000000, 0.0011264000000000, 0.0008206600000000 ] - [ 0.0006492100000000, 0.0003288800000000, -0.0003695600000000 ] - [ 0.0001235600000000, 0.0000650900000000, -0.0003720900000000 ] - [ -0.0005113300000000, -0.0003097600000000, -0.0003702500000000 ] - [ -0.0000226200000000, -0.0000942100000000, -0.0003756100000000 ] - [ -0.0120556100000000, 0.0001101500000000, -0.0002165100000000 ] - [ -0.0003335300000000, 0.0001873800000000, 0.0000410600000000 ] - [ 0.0017307200000000, -0.0011299700000000, 0.0000309600000000 ] - [ 0.0006455200000000, -0.0000085200000000, 0.0000205600000000 ] - [ 0.0000282600000000, -0.0000210600000000, 0.0001495300000000 ] - [ -0.0000885500000000, -0.0000663500000000, -0.0001231000000000 ] - [ -0.0003921200000000, 0.0021294500000000, -0.0071330700000000 ] - [ 0.0002009800000000, 0.0010020000000000, 0.0026117400000000 ] - [ -0.0001999900000000, 0.0000021800000000, 0.0001175300000000 ] - [ -0.0000585900000000, -0.0001700300000000, -0.0001021000000000 ] - [ 0.0021349800000000, -0.0005756100000000, -0.0014133100000000 ] - [ 0.0012908400000000, -0.0000414800000000, 0.0004793700000000 ] - [ -0.0023032100000000, -0.0007785500000000, -0.0005984900000000 ] - [ -0.0004526400000000, -0.0005023500000000, 0.0005149100000000 ] - [ -0.0028699500000000, -0.0002177600000000, -0.0002867300000000 ] - [ -0.0006673500000000, 0.0001632600000000, 0.0001580200000000 ] - [ 0.0418855000000000, -0.0003117600000000, 0.0006401900000000 ] - [ 0.0004394200000000, -0.0000023700000000, 0.0001641500000000 ] - [ -0.0008947800000000, 0.0016486700000000, 0.0004280500000000 ] - [ -0.0000622800000000, 0.0006697500000000, 0.0000451400000000 ] - [ -0.0002706400000000, -0.0000763800000000, 0.0001674800000000 ] - [ -0.0002713100000000, 0.0000781900000000, 0.0001662600000000 ] - [ -0.0017017900000000, -0.0012464200000000, 0.0086610900000000 ] - [ -0.0004120700000000, -0.0002987400000000, -0.0030097100000000 ] - [ -0.0021766000000000, -0.0010891300000000, -0.0010568100000000 ] - [ -0.0000537800000000, -0.0001085100000000, 0.0009449600000000 ] - [ -0.0019898800000000, 0.0014648300000000, 0.0012006200000000 ] - [ -0.0001102500000000, -0.0000111600000000, -0.0005578600000000 ] - [ -0.0018758500000000, 0.0017124700000000, 0.0005819700000000 ] - [ -0.0005217200000000, 0.0002915700000000, -0.0003126400000000 ] - [ -0.0002736100000000, -0.0010992500000000, 0.0001410400000000 ] - [ 0.0000671600000000, -0.0002180100000000, 0.0000742000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002996600000000, -0.0009955300000000, 0.0018253900000000 ] - [ 0.0003012500000000, 0.0010297400000000, -0.0015340100000000 ] - [ 0.0010119800000000, 0.0002382500000000, 0.0018253900000000 ] - [ -0.0010424000000000, -0.0002539800000000, -0.0015340100000000 ] - [ 0.0010284400000000, 0.0007316300000000, 0.0050815200000000 ] - [ 0.0018926700000000, -0.0011113500000000, -0.0019393900000000 ] - [ -0.0011478300000000, 0.0005248400000000, 0.0050815200000000 ] - [ 0.0000161200000000, 0.0021947700000000, -0.0019393900000000 ] - [ -0.0007123200000000, 0.0007572700000000, 0.0018253900000000 ] - [ 0.0007411500000000, -0.0007757600000000, -0.0015340100000000 ] - [ 0.0001193900000000, -0.0012564700000000, 0.0050815200000000 ] - [ -0.0019087900000000, -0.0010834200000000, -0.0019393900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000468800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005163000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004380200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004244100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1262840600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018743200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002113400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002621400000000 ] - [ -0.0000486900000000, -0.0011586300000000, -0.0012172300000000 ] - [ -0.0001640100000000, -0.0001110800000000, 0.0012305400000000 ] - [ 0.0027318200000000, -0.0024226200000000, 0.0074715600000000 ] - [ -0.0029680100000000, 0.0036095600000000, 0.0075703600000000 ] - [ -0.0003727000000000, -0.0001591000000000, -0.0005334800000000 ] - [ -0.0002540700000000, 0.0002049300000000, 0.0009607500000000 ] - [ 0.0007321400000000, 0.0035771400000000, 0.0074715600000000 ] - [ -0.0016419700000000, -0.0043751500000000, 0.0075703600000000 ] - [ 0.0003241300000000, -0.0002432200000000, -0.0005334800000000 ] - [ -0.0000504400000000, -0.0003225000000000, 0.0009607500000000 ] - [ -0.0010253400000000, 0.0004244200000000, -0.0004589400000000 ] - [ -0.0003871500000000, 0.0000833300000000, 0.0004756100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1823120300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018320000000000 ] - [ 0.0001451100000000, -0.0011001800000000, -0.0004589400000000 ] - [ 0.0001214100000000, -0.0003769400000000, 0.0004756100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003204200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003266600000000 ] - [ -0.0034639700000000, -0.0011545200000000, 0.0074715600000000 ] - [ 0.0046099700000000, 0.0007655900000000, 0.0075703600000000 ] - [ 0.0010277500000000, 0.0005371400000000, -0.0012172300000000 ] - [ 0.0001782000000000, -0.0000864900000000, 0.0012305400000000 ] - [ -0.0009790500000000, 0.0006214800000000, -0.0012172300000000 ] - [ -0.0000142000000000, 0.0001975800000000, 0.0012305400000000 ] - [ 0.0000485700000000, 0.0004023200000000, -0.0005334800000000 ] - [ 0.0003045100000000, 0.0001175700000000, 0.0009607500000000 ] - [ 0.0008802300000000, 0.0006757600000000, -0.0004589400000000 ] - [ 0.0002657400000000, 0.0002936100000000, 0.0004756100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002714200000000, 0.0009484500000000, -0.0019346700000000 ] - [ -0.0003359700000000, -0.0010640900000000, 0.0013812200000000 ] - [ -0.0009570900000000, -0.0002391600000000, -0.0019346700000000 ] - [ 0.0010895200000000, 0.0002410900000000, 0.0013812200000000 ] - [ -0.0011264000000000, -0.0006067300000000, -0.0052696400000000 ] - [ -0.0018410900000000, 0.0011373100000000, 0.0017808300000000 ] - [ 0.0010886400000000, -0.0006721300000000, -0.0052696400000000 ] - [ -0.0000643900000000, -0.0021630800000000, 0.0017808300000000 ] - [ 0.0006856700000000, -0.0007092900000000, -0.0019346700000000 ] - [ -0.0007535400000000, 0.0008230100000000, 0.0013812200000000 ] - [ 0.0000377600000000, 0.0012788600000000, -0.0052696400000000 ] - [ 0.0019054800000000, 0.0010257800000000, 0.0017808300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006890800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002298200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003134100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003190300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1197972400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018381500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002256700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002192700000000 ] - [ -0.0000153500000000, 0.0011462100000000, 0.0013876000000000 ] - [ 0.0000964700000000, 0.0001159200000000, -0.0010238800000000 ] - [ -0.0026614200000000, 0.0021587700000000, -0.0072426400000000 ] - [ 0.0030156000000000, -0.0038679500000000, -0.0075799200000000 ] - [ 0.0002011200000000, 0.0000654000000000, 0.0006123900000000 ] - [ 0.0000798900000000, -0.0002828100000000, -0.0008787600000000 ] - [ -0.0005388400000000, -0.0033842400000000, -0.0072426400000000 ] - [ 0.0018419500000000, 0.0045455600000000, -0.0075799200000000 ] - [ -0.0001572000000000, 0.0001414700000000, 0.0006123900000000 ] - [ 0.0002049700000000, 0.0002105900000000, -0.0008787600000000 ] - [ 0.0010974000000000, -0.0004135900000000, 0.0006450100000000 ] - [ 0.0004516800000000, -0.0000803500000000, -0.0002882200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1761889400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014737500000000 ] - [ -0.0001905200000000, 0.0011571700000000, 0.0006450100000000 ] - [ -0.0001562600000000, 0.0004313400000000, -0.0002882200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000073900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000134900000000 ] - [ 0.0032002600000000, 0.0012254700000000, -0.0072426400000000 ] - [ -0.0048575400000000, -0.0006776100000000, -0.0075799200000000 ] - [ -0.0009849700000000, -0.0005864000000000, 0.0013876000000000 ] - [ -0.0001486200000000, 0.0000255900000000, -0.0010238800000000 ] - [ 0.0010003200000000, -0.0005598100000000, 0.0013876000000000 ] - [ 0.0000521500000000, -0.0001415000000000, -0.0010238800000000 ] - [ -0.0000439200000000, -0.0002068800000000, 0.0006123900000000 ] - [ -0.0002848600000000, 0.0000722200000000, -0.0008787600000000 ] - [ -0.0009068800000000, -0.0007435800000000, 0.0006450100000000 ] - [ -0.0002954200000000, -0.0003509900000000, -0.0002882200000000 ]