# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd950913-bc38-49e2-be65-57160c940f84/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 Cd3(PO4)2 / Cmce (64) / materials id 27600](https://mdr.nims.go.jp/datasets/d6e239b2-12df-44b7-b3b2-721d08010c26) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.702435175000000, -5.658904740000000, 0.000000000000000 ] # a - [ 7.702435175000000, 5.658904740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.664368420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.103002710000000, 0.896997290000000, 0.126614040000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.396997290000000, 0.603002710000000, 0.626614040000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.603002710000000, 0.396997290000000, 0.373385960000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.896997290000000, 0.103002710000000, 0.873385960000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.116806590000000, 0.883193410000000, 0.470750150000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.383193410000000, 0.616806590000000, 0.970750150000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.616806590000000, 0.383193410000000, 0.029249850000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.883193410000000, 0.116806590000000, 0.529249850000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.093192800000000, 0.373218160000000, 0.916654140000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.406807200000000, 0.126781840000000, 0.416654140000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.126781840000000, 0.406807200000000, 0.583345860000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.373218160000000, 0.093192800000000, 0.083345860000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.906807200000000, 0.626781840000000, 0.083345860000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.593192800000000, 0.873218160000000, 0.583345860000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.873218160000000, 0.593192800000000, 0.416654140000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.626781840000000, 0.906807200000000, 0.916654140000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.178648570000000, 0.155090510000000, 0.726954980000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.321351430000000, 0.344909490000000, 0.226954980000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.344909490000000, 0.321351430000000, 0.773045020000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.155090510000000, 0.178648570000000, 0.273045020000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.827235460000000, 0.342490140000000, 0.704218510000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.672764540000000, 0.157509860000000, 0.204218510000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.157509860000000, 0.672764540000000, 0.795781490000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.342490140000000, 0.827235460000000, 0.295781490000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.172764540000000, 0.657509860000000, 0.295781490000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.327235460000000, 0.842490140000000, 0.795781490000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.842490140000000, 0.327235460000000, 0.204218510000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.657509860000000, 0.172764540000000, 0.704218510000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.844909490000000, 0.821351430000000, 0.726954980000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.655090510000000, 0.678648570000000, 0.226954980000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.678648570000000, 0.655090510000000, 0.773045020000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.821351430000000, 0.844909490000000, 0.273045020000000 ] mass: 15.999400 - symbol: P # 33 coordinates: [ 0.182087640000000, 0.817912360000000, 0.294785910000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.317912360000000, 0.682087640000000, 0.794785910000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.682087640000000, 0.317912360000000, 0.205214090000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.817912360000000, 0.182087640000000, 0.705214090000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.185793870000000, 0.314206130000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.314206130000000, 0.185793870000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.814206130000000, 0.685793870000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.685793870000000, 0.814206130000000, 0.750000000000000 ] mass: 30.973762 - symbol: Cd # 41 coordinates: [ 0.108172720000000, 0.108172720000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 42 coordinates: [ 0.391827280000000, 0.391827280000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 43 coordinates: [ 0.891827280000000, 0.891827280000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 44 coordinates: [ 0.608172720000000, 0.608172720000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 45 coordinates: [ 0.686209830000000, 0.031813250000000, 0.443612430000000 ] mass: 112.411000 - symbol: Cd # 46 coordinates: [ 0.813790170000000, 0.468186750000000, 0.943612430000000 ] mass: 112.411000 - symbol: Cd # 47 coordinates: [ 0.468186750000000, 0.813790170000000, 0.056387570000000 ] mass: 112.411000 - symbol: Cd # 48 coordinates: [ 0.031813250000000, 0.686209830000000, 0.556387570000000 ] mass: 112.411000 - symbol: Cd # 49 coordinates: [ 0.313790170000000, 0.968186750000000, 0.556387570000000 ] mass: 112.411000 - symbol: Cd # 50 coordinates: [ 0.186209830000000, 0.531813250000000, 0.056387570000000 ] mass: 112.411000 - symbol: Cd # 51 coordinates: [ 0.531813250000000, 0.186209830000000, 0.943612430000000 ] mass: 112.411000 - symbol: Cd # 52 coordinates: [ 0.968186750000000, 0.313790170000000, 0.443612430000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.064914535291756, -0.088356320343360, 0.000000000000000 ] # a* - [ 0.064914535291756, 0.088356320343360, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130473894938365 ] # c*unit_cell: lattice: - [ 15.404870349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.317809479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.664368420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.896997290000000, 0.126614040000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.603002710000000, 0.626614040000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.396997290000000, 0.373385960000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.103002710000000, 0.873385960000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.883193410000000, 0.470750150000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.616806590000000, 0.970750150000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.383193410000000, 0.029249850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.116806590000000, 0.529249850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.733205480000000, 0.640012680000000, 0.916654140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.766794520000000, 0.359987320000000, 0.416654140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.766794520000000, 0.640012680000000, 0.583345860000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.733205480000000, 0.359987320000000, 0.083345860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.266794520000000, 0.359987320000000, 0.083345860000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.233205480000000, 0.640012680000000, 0.583345860000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.233205480000000, 0.359987320000000, 0.416654140000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.266794520000000, 0.640012680000000, 0.916654140000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.666869540000000, 0.488220970000000, 0.726954980000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.833130460000000, 0.511779030000000, 0.226954980000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.833130460000000, 0.488220970000000, 0.773045020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.666869540000000, 0.511779030000000, 0.273045020000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.084862800000000, 0.257627340000000, 0.704218510000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.915137200000000, 0.242372660000000, 0.204218510000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.915137200000000, 0.757627340000000, 0.795781490000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.084862800000000, 0.742372660000000, 0.295781490000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.915137200000000, 0.742372660000000, 0.295781490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.084862800000000, 0.757627340000000, 0.795781490000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.084862800000000, 0.242372660000000, 0.204218510000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.915137200000000, 0.257627340000000, 0.704218510000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.333130460000000, 0.488220970000000, 0.726954980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.166869540000000, 0.511779030000000, 0.226954980000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.166869540000000, 0.488220970000000, 0.773045020000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333130460000000, 0.511779030000000, 0.273045020000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.396997290000000, 0.126614040000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.103002710000000, 0.626614040000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.896997290000000, 0.373385960000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.603002710000000, 0.873385960000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.383193410000000, 0.470750150000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.116806590000000, 0.970750150000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.883193410000000, 0.029249850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.616806590000000, 0.529249850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 41 coordinates: [ 0.233205480000000, 0.140012680000000, 0.916654140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.266794520000000, 0.859987320000000, 0.416654140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 43 coordinates: [ 0.266794520000000, 0.140012680000000, 0.583345860000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 44 coordinates: [ 0.233205480000000, 0.859987320000000, 0.083345860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 45 coordinates: [ 0.766794520000000, 0.859987320000000, 0.083345860000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.733205480000000, 0.140012680000000, 0.583345860000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 47 coordinates: [ 0.733205480000000, 0.859987320000000, 0.416654140000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 48 coordinates: [ 0.766794520000000, 0.140012680000000, 0.916654140000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 49 coordinates: [ 0.166869540000000, 0.988220970000000, 0.726954980000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.333130460000000, 0.011779030000000, 0.226954980000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 51 coordinates: [ 0.333130460000000, 0.988220970000000, 0.773045020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 52 coordinates: [ 0.166869540000000, 0.011779030000000, 0.273045020000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 53 coordinates: [ 0.584862800000000, 0.757627340000000, 0.704218510000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.415137200000000, 0.742372660000000, 0.204218510000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 55 coordinates: [ 0.415137200000000, 0.257627340000000, 0.795781490000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 56 coordinates: [ 0.584862800000000, 0.242372660000000, 0.295781490000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 57 coordinates: [ 0.415137200000000, 0.242372660000000, 0.295781490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.584862800000000, 0.257627340000000, 0.795781490000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 59 coordinates: [ 0.584862800000000, 0.742372660000000, 0.204218510000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 60 coordinates: [ 0.415137200000000, 0.757627340000000, 0.704218510000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 61 coordinates: [ 0.833130460000000, 0.988220970000000, 0.726954980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.666869540000000, 0.011779030000000, 0.226954980000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 63 coordinates: [ 0.666869540000000, 0.988220970000000, 0.773045020000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 64 coordinates: [ 0.833130460000000, 0.011779030000000, 0.273045020000000 ] mass: 15.999400 reduced_to: 32 - symbol: P # 65 coordinates: [ 0.000000000000000, 0.817912360000000, 0.294785910000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.000000000000000, 0.682087640000000, 0.794785910000000 ] mass: 30.973762 reduced_to: 66 - symbol: P # 67 coordinates: [ 0.000000000000000, 0.317912360000000, 0.205214090000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 68 coordinates: [ 0.000000000000000, 0.182087640000000, 0.705214090000000 ] mass: 30.973762 reduced_to: 68 - symbol: P # 69 coordinates: [ 0.750000000000000, 0.564206130000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.750000000000000, 0.435793870000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 71 coordinates: [ 0.250000000000000, 0.435793870000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 71 - symbol: P # 72 coordinates: [ 0.250000000000000, 0.564206130000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 72 - symbol: P # 73 coordinates: [ 0.500000000000000, 0.317912360000000, 0.294785910000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 74 coordinates: [ 0.500000000000000, 0.182087640000000, 0.794785910000000 ] mass: 30.973762 reduced_to: 66 - symbol: P # 75 coordinates: [ 0.500000000000000, 0.817912360000000, 0.205214090000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 76 coordinates: [ 0.500000000000000, 0.682087640000000, 0.705214090000000 ] mass: 30.973762 reduced_to: 68 - symbol: P # 77 coordinates: [ 0.250000000000000, 0.064206130000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 78 coordinates: [ 0.250000000000000, 0.935793870000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 79 coordinates: [ 0.750000000000000, 0.935793870000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 71 - symbol: P # 80 coordinates: [ 0.750000000000000, 0.064206130000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 72 - symbol: Cd # 81 coordinates: [ 0.608172720000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 82 coordinates: [ 0.891827280000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 83 coordinates: [ 0.391827280000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 83 - symbol: Cd # 84 coordinates: [ 0.108172720000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 84 - symbol: Cd # 85 coordinates: [ 0.859011540000000, 0.172801710000000, 0.443612430000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 86 coordinates: [ 0.140988460000000, 0.327198290000000, 0.943612430000000 ] mass: 112.411000 reduced_to: 86 - symbol: Cd # 87 coordinates: [ 0.140988460000000, 0.672801710000000, 0.056387570000000 ] mass: 112.411000 reduced_to: 87 - symbol: Cd # 88 coordinates: [ 0.859011540000000, 0.827198290000000, 0.556387570000000 ] mass: 112.411000 reduced_to: 88 - symbol: Cd # 89 coordinates: [ 0.140988460000000, 0.827198290000000, 0.556387570000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 90 coordinates: [ 0.859011540000000, 0.672801710000000, 0.056387570000000 ] mass: 112.411000 reduced_to: 90 - symbol: Cd # 91 coordinates: [ 0.859011540000000, 0.327198290000000, 0.943612430000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 92 coordinates: [ 0.140988460000000, 0.172801710000000, 0.443612430000000 ] mass: 112.411000 reduced_to: 92 - symbol: Cd # 93 coordinates: [ 0.108172720000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 94 coordinates: [ 0.391827280000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 95 coordinates: [ 0.891827280000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 83 - symbol: Cd # 96 coordinates: [ 0.608172720000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 84 - symbol: Cd # 97 coordinates: [ 0.359011540000000, 0.672801710000000, 0.443612430000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 98 coordinates: [ 0.640988460000000, 0.827198290000000, 0.943612430000000 ] mass: 112.411000 reduced_to: 86 - symbol: Cd # 99 coordinates: [ 0.640988460000000, 0.172801710000000, 0.056387570000000 ] mass: 112.411000 reduced_to: 87 - symbol: Cd # 100 coordinates: [ 0.359011540000000, 0.327198290000000, 0.556387570000000 ] mass: 112.411000 reduced_to: 88 - symbol: Cd # 101 coordinates: [ 0.640988460000000, 0.327198290000000, 0.556387570000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 102 coordinates: [ 0.359011540000000, 0.172801710000000, 0.056387570000000 ] mass: 112.411000 reduced_to: 90 - symbol: Cd # 103 coordinates: [ 0.359011540000000, 0.827198290000000, 0.943612430000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 104 coordinates: [ 0.640988460000000, 0.672801710000000, 0.443612430000000 ] mass: 112.411000 reduced_to: 92supercell: lattice: - [ 15.404870349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.317809479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.664368420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.896997290000000, 0.126614040000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.603002710000000, 0.626614040000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.396997290000000, 0.373385960000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.103002710000000, 0.873385960000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.883193410000000, 0.470750150000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.616806590000000, 0.970750150000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.383193410000000, 0.029249850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.116806590000000, 0.529249850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.733205480000000, 0.640012680000000, 0.916654140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.766794520000000, 0.359987320000000, 0.416654140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.766794520000000, 0.640012680000000, 0.583345860000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.733205480000000, 0.359987320000000, 0.083345860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.266794520000000, 0.359987320000000, 0.083345860000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.233205480000000, 0.640012680000000, 0.583345860000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.233205480000000, 0.359987320000000, 0.416654140000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.266794520000000, 0.640012680000000, 0.916654140000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.666869540000000, 0.488220970000000, 0.726954980000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.833130460000000, 0.511779030000000, 0.226954980000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.833130460000000, 0.488220970000000, 0.773045020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.666869540000000, 0.511779030000000, 0.273045020000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.084862800000000, 0.257627340000000, 0.704218510000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.915137200000000, 0.242372660000000, 0.204218510000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.915137200000000, 0.757627340000000, 0.795781490000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.084862800000000, 0.742372660000000, 0.295781490000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.915137200000000, 0.742372660000000, 0.295781490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.084862800000000, 0.757627340000000, 0.795781490000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.084862800000000, 0.242372660000000, 0.204218510000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.915137200000000, 0.257627340000000, 0.704218510000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.333130460000000, 0.488220970000000, 0.726954980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.166869540000000, 0.511779030000000, 0.226954980000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.166869540000000, 0.488220970000000, 0.773045020000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333130460000000, 0.511779030000000, 0.273045020000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.396997290000000, 0.126614040000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.103002710000000, 0.626614040000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.896997290000000, 0.373385960000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.603002710000000, 0.873385960000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.383193410000000, 0.470750150000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.116806590000000, 0.970750150000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.883193410000000, 0.029249850000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.616806590000000, 0.529249850000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 41 coordinates: [ 0.233205480000000, 0.140012680000000, 0.916654140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.266794520000000, 0.859987320000000, 0.416654140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 43 coordinates: [ 0.266794520000000, 0.140012680000000, 0.583345860000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 44 coordinates: [ 0.233205480000000, 0.859987320000000, 0.083345860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 45 coordinates: [ 0.766794520000000, 0.859987320000000, 0.083345860000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.733205480000000, 0.140012680000000, 0.583345860000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 47 coordinates: [ 0.733205480000000, 0.859987320000000, 0.416654140000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 48 coordinates: [ 0.766794520000000, 0.140012680000000, 0.916654140000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 49 coordinates: [ 0.166869540000000, 0.988220970000000, 0.726954980000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.333130460000000, 0.011779030000000, 0.226954980000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 51 coordinates: [ 0.333130460000000, 0.988220970000000, 0.773045020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 52 coordinates: [ 0.166869540000000, 0.011779030000000, 0.273045020000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 53 coordinates: [ 0.584862800000000, 0.757627340000000, 0.704218510000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.415137200000000, 0.742372660000000, 0.204218510000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 55 coordinates: [ 0.415137200000000, 0.257627340000000, 0.795781490000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 56 coordinates: [ 0.584862800000000, 0.242372660000000, 0.295781490000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 57 coordinates: [ 0.415137200000000, 0.242372660000000, 0.295781490000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.584862800000000, 0.257627340000000, 0.795781490000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 59 coordinates: [ 0.584862800000000, 0.742372660000000, 0.204218510000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 60 coordinates: [ 0.415137200000000, 0.757627340000000, 0.704218510000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 61 coordinates: [ 0.833130460000000, 0.988220970000000, 0.726954980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.666869540000000, 0.011779030000000, 0.226954980000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 63 coordinates: [ 0.666869540000000, 0.988220970000000, 0.773045020000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 64 coordinates: [ 0.833130460000000, 0.011779030000000, 0.273045020000000 ] mass: 15.999400 reduced_to: 32 - symbol: P # 65 coordinates: [ 0.000000000000000, 0.817912360000000, 0.294785910000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.000000000000000, 0.682087640000000, 0.794785910000000 ] mass: 30.973762 reduced_to: 66 - symbol: P # 67 coordinates: [ 0.000000000000000, 0.317912360000000, 0.205214090000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 68 coordinates: [ 0.000000000000000, 0.182087640000000, 0.705214090000000 ] mass: 30.973762 reduced_to: 68 - symbol: P # 69 coordinates: [ 0.750000000000000, 0.564206130000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.750000000000000, 0.435793870000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 71 coordinates: [ 0.250000000000000, 0.435793870000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 71 - symbol: P # 72 coordinates: [ 0.250000000000000, 0.564206130000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 72 - symbol: P # 73 coordinates: [ 0.500000000000000, 0.317912360000000, 0.294785910000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 74 coordinates: [ 0.500000000000000, 0.182087640000000, 0.794785910000000 ] mass: 30.973762 reduced_to: 66 - symbol: P # 75 coordinates: [ 0.500000000000000, 0.817912360000000, 0.205214090000000 ] mass: 30.973762 reduced_to: 67 - symbol: P # 76 coordinates: [ 0.500000000000000, 0.682087640000000, 0.705214090000000 ] mass: 30.973762 reduced_to: 68 - symbol: P # 77 coordinates: [ 0.250000000000000, 0.064206130000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 78 coordinates: [ 0.250000000000000, 0.935793870000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 70 - symbol: P # 79 coordinates: [ 0.750000000000000, 0.935793870000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 71 - symbol: P # 80 coordinates: [ 0.750000000000000, 0.064206130000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 72 - symbol: Cd # 81 coordinates: [ 0.608172720000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 82 coordinates: [ 0.891827280000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 83 coordinates: [ 0.391827280000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 83 - symbol: Cd # 84 coordinates: [ 0.108172720000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 84 - symbol: Cd # 85 coordinates: [ 0.859011540000000, 0.172801710000000, 0.443612430000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 86 coordinates: [ 0.140988460000000, 0.327198290000000, 0.943612430000000 ] mass: 112.411000 reduced_to: 86 - symbol: Cd # 87 coordinates: [ 0.140988460000000, 0.672801710000000, 0.056387570000000 ] mass: 112.411000 reduced_to: 87 - symbol: Cd # 88 coordinates: [ 0.859011540000000, 0.827198290000000, 0.556387570000000 ] mass: 112.411000 reduced_to: 88 - symbol: Cd # 89 coordinates: [ 0.140988460000000, 0.827198290000000, 0.556387570000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 90 coordinates: [ 0.859011540000000, 0.672801710000000, 0.056387570000000 ] mass: 112.411000 reduced_to: 90 - symbol: Cd # 91 coordinates: [ 0.859011540000000, 0.327198290000000, 0.943612430000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 92 coordinates: [ 0.140988460000000, 0.172801710000000, 0.443612430000000 ] mass: 112.411000 reduced_to: 92 - symbol: Cd # 93 coordinates: [ 0.108172720000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 94 coordinates: [ 0.391827280000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 82 - symbol: Cd # 95 coordinates: [ 0.891827280000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 83 - symbol: Cd # 96 coordinates: [ 0.608172720000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 84 - symbol: Cd # 97 coordinates: [ 0.359011540000000, 0.672801710000000, 0.443612430000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 98 coordinates: [ 0.640988460000000, 0.827198290000000, 0.943612430000000 ] mass: 112.411000 reduced_to: 86 - symbol: Cd # 99 coordinates: [ 0.640988460000000, 0.172801710000000, 0.056387570000000 ] mass: 112.411000 reduced_to: 87 - symbol: Cd # 100 coordinates: [ 0.359011540000000, 0.327198290000000, 0.556387570000000 ] mass: 112.411000 reduced_to: 88 - symbol: Cd # 101 coordinates: [ 0.640988460000000, 0.327198290000000, 0.556387570000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 102 coordinates: [ 0.359011540000000, 0.172801710000000, 0.056387570000000 ] mass: 112.411000 reduced_to: 90 - symbol: Cd # 103 coordinates: [ 0.359011540000000, 0.827198290000000, 0.943612430000000 ] mass: 112.411000 reduced_to: 91 - symbol: Cd # 104 coordinates: [ 0.640988460000000, 0.672801710000000, 0.443612430000000 ] mass: 112.411000 reduced_to: 92displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1107260200000000, -0.0008069800000000, 0.0010886200000000 ] - [ -0.0026013500000000, -0.0002661900000000, -0.0000977200000000 ] - [ -0.0012052500000000, 0.0002732400000000, 0.0000996200000000 ] - [ -0.0036027700000000, -0.0002495900000000, 0.0000812300000000 ] - [ -0.0127059700000000, 0.0000564300000000, 0.0002675400000000 ] - [ -0.0030037600000000, -0.0000119800000000, 0.0003528800000000 ] - [ -0.0012670400000000, 0.0000185400000000, -0.0003456400000000 ] - [ -0.0013919400000000, -0.0000189000000000, -0.0003493700000000 ] - [ 0.0004393000000000, 0.0007163300000000, 0.0003419600000000 ] - [ 0.0002181200000000, 0.0000456200000000, -0.0002320300000000 ] - [ 0.0005217300000000, 0.0008559300000000, -0.0005307600000000 ] - [ 0.0004002400000000, 0.0000917200000000, 0.0002019300000000 ] - [ 0.0003242900000000, -0.0001594700000000, -0.0000890400000000 ] - [ 0.0005908200000000, -0.0007809200000000, 0.0006399100000000 ] - [ 0.0002901800000000, -0.0001114100000000, 0.0001183300000000 ] - [ 0.0003610200000000, -0.0006462900000000, -0.0004544900000000 ] - [ 0.0006850900000000, 0.0005178300000000, -0.0001245700000000 ] - [ 0.0005744200000000, 0.0012959800000000, -0.0001288200000000 ] - [ -0.0005026200000000, 0.0004646200000000, 0.0001089800000000 ] - [ 0.0006674000000000, 0.0000520400000000, 0.0001243100000000 ] - [ -0.0011592100000000, -0.0005447700000000, 0.0001707900000000 ] - [ -0.0018400100000000, -0.0012523000000000, -0.0000910600000000 ] - [ -0.0028784800000000, 0.0024491200000000, 0.0017262400000000 ] - [ 0.0045743900000000, -0.0210453700000000, 0.0191221800000000 ] - [ 0.0042262600000000, 0.0206490800000000, -0.0186958300000000 ] - [ -0.0025295000000000, -0.0022923000000000, -0.0014438300000000 ] - [ -0.0014843500000000, 0.0010991700000000, -0.0002106200000000 ] - [ -0.0015208900000000, 0.0007139800000000, -0.0004803900000000 ] - [ 0.0005914600000000, -0.0005516400000000, -0.0000631300000000 ] - [ 0.0006576400000000, -0.0012485300000000, -0.0000604500000000 ] - [ -0.0004146500000000, -0.0004980500000000, 0.0000772900000000 ] - [ 0.0005736600000000, -0.0000147000000000, 0.0000631100000000 ] - [ 0.0007102700000000, 0.0002706800000000, -0.0000988600000000 ] - [ 0.0009053400000000, -0.0002691500000000, -0.0000976200000000 ] - [ 0.0012598700000000, 0.0002685500000000, 0.0000974700000000 ] - [ 0.0007782300000000, -0.0002696300000000, 0.0000975700000000 ] - [ 0.0008496200000000, 0.0000160700000000, 0.0003455800000000 ] - [ 0.0010216500000000, -0.0000154900000000, 0.0003459500000000 ] - [ 0.0013750800000000, 0.0000147300000000, -0.0003453100000000 ] - [ 0.0009781700000000, -0.0000157600000000, -0.0003454800000000 ] - [ 0.0004645000000000, 0.0007352000000000, -0.0001581600000000 ] - [ 0.0018692800000000, -0.0009012900000000, 0.0009755700000000 ] - [ 0.0006825500000000, 0.0006938000000000, 0.0003149200000000 ] - [ 0.0038170300000000, -0.0006867800000000, 0.0004332800000000 ] - [ 0.0037077800000000, 0.0005961100000000, -0.0003103400000000 ] - [ 0.0007535500000000, -0.0006198600000000, -0.0001989600000000 ] - [ 0.0019465600000000, 0.0008135900000000, -0.0010743400000000 ] - [ 0.0003961000000000, -0.0006662900000000, 0.0000480800000000 ] - [ 0.0005673400000000, 0.0008320600000000, -0.0003377600000000 ] - [ 0.0027572800000000, 0.0008115000000000, -0.0001529200000000 ] - [ 0.0008078200000000, 0.0000059400000000, -0.0000192300000000 ] - [ 0.0081294700000000, 0.0019314500000000, 0.0053356800000000 ] - [ 0.0014159900000000, 0.0005115400000000, -0.0001881200000000 ] - [ 0.0014963900000000, 0.0001688100000000, -0.0000342000000000 ] - [ 0.0008674100000000, -0.0001759000000000, 0.0001421800000000 ] - [ 0.0012471000000000, -0.0005607100000000, 0.0001195500000000 ] - [ 0.0008892700000000, 0.0003988200000000, 0.0001838300000000 ] - [ 0.0012252300000000, 0.0003411000000000, 0.0001610500000000 ] - [ 0.0018528300000000, -0.0003343900000000, -0.0002671800000000 ] - [ 0.0010581000000000, -0.0003497800000000, -0.0001150400000000 ] - [ 0.0004728400000000, -0.0008679400000000, 0.0001393900000000 ] - [ 0.0028366700000000, -0.0007749400000000, -0.0000325900000000 ] - [ 0.0008966100000000, -0.0000431900000000, 0.0002060100000000 ] - [ 0.0079514900000000, -0.0018611400000000, -0.0050686900000000 ] - [ 0.0586968600000000, 0.0003358200000000, -0.0006803800000000 ] - [ 0.0071667800000000, 0.0001167600000000, -0.0000728300000000 ] - [ 0.0033987500000000, -0.0001228500000000, 0.0000664000000000 ] - [ 0.0007695300000000, 0.0001171100000000, 0.0000729400000000 ] - [ -0.0001799900000000, -0.0013961400000000, 0.0001526000000000 ] - [ -0.0012060800000000, -0.0004424700000000, 0.0001064500000000 ] - [ -0.0011959300000000, 0.0005392500000000, -0.0001054200000000 ] - [ -0.0001745300000000, 0.0012871500000000, -0.0001481300000000 ] - [ -0.0018813800000000, -0.0001160300000000, -0.0000677900000000 ] - [ -0.0017276300000000, 0.0001138500000000, -0.0000684900000000 ] - [ -0.0027008700000000, -0.0001139100000000, 0.0000684300000000 ] - [ -0.0021364000000000, 0.0001157000000000, 0.0000683300000000 ] - [ -0.0016122200000000, -0.0007771400000000, -0.0001596900000000 ] - [ -0.0066346700000000, 0.0019088500000000, -0.0006523200000000 ] - [ -0.0066091400000000, -0.0017809000000000, 0.0006374600000000 ] - [ -0.0016111700000000, 0.0006711700000000, 0.0001538000000000 ] - [ -0.0013633600000000, -0.0001305700000000, -0.0000051000000000 ] - [ 0.0014150300000000, -0.0016096700000000, 0.0009424300000000 ] - [ -0.0008377700000000, 0.0001297200000000, 0.0000059300000000 ] - [ 0.0008952800000000, 0.0015985800000000, -0.0009418900000000 ] - [ 0.0015841600000000, 0.0021896500000000, 0.0010886600000000 ] - [ 0.0008147300000000, -0.0003377300000000, 0.0000553200000000 ] - [ -0.0007614300000000, 0.0038396300000000, 0.0034045800000000 ] - [ 0.0008841800000000, 0.0010539700000000, 0.0027980200000000 ] - [ 0.0007591300000000, -0.0012285000000000, -0.0024330300000000 ] - [ -0.0006057600000000, -0.0036513300000000, -0.0030884500000000 ] - [ 0.0009960100000000, 0.0001441300000000, -0.0003940200000000 ] - [ 0.0014097400000000, -0.0020120300000000, -0.0014341300000000 ] - [ 0.0229642600000000, 0.0106221400000000, -0.0111789700000000 ] - [ -0.0017411300000000, -0.0001672200000000, -0.0004544700000000 ] - [ 0.0227505300000000, -0.0098639800000000, 0.0105170600000000 ] - [ -0.0022631800000000, 0.0001688900000000, 0.0004531300000000 ] - [ -0.0013789300000000, 0.0006231600000000, -0.0003141100000000 ] - [ -0.0023269200000000, -0.0005471400000000, -0.0007697500000000 ] - [ -0.0014667600000000, 0.0008656700000000, -0.0001331800000000 ] - [ -0.0008781900000000, -0.0002608400000000, 0.0001885200000000 ] - [ -0.0010589800000000, 0.0000724600000000, 0.0001513600000000 ] - [ -0.0012878400000000, -0.0006848700000000, 0.0004742500000000 ] - [ -0.0021515800000000, 0.0003672900000000, 0.0004352900000000 ] - [ -0.0015628100000000, -0.0004355900000000, -0.0000272900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1653782000000000, 0.1531523700000000 ] - [ 0.0000000000000000, 0.0005864200000000, -0.0003825000000000 ] - [ 0.0000000000000000, 0.0028426000000000, 0.0016135700000000 ] - [ 0.0000000000000000, 0.0096558400000000, -0.0109343100000000 ] - [ 0.0000000000000000, -0.0074303200000000, 0.0011785900000000 ] - [ 0.0000000000000000, 0.0013973600000000, 0.0036443900000000 ] - [ 0.0000000000000000, 0.0015666900000000, -0.0004136900000000 ] - [ 0.0000000000000000, 0.0003014100000000, -0.0016924400000000 ] - [ 0.0007129000000000, 0.0001624000000000, 0.0000451700000000 ] - [ 0.0001309900000000, 0.0012243300000000, -0.0005783800000000 ] - [ 0.0010910200000000, 0.0007558700000000, -0.0006902600000000 ] - [ 0.0002536300000000, 0.0010018200000000, 0.0005128300000000 ] - [ -0.0002536300000000, 0.0010018200000000, 0.0005128300000000 ] - [ -0.0010910200000000, 0.0007558700000000, -0.0006902600000000 ] - [ -0.0001309900000000, 0.0012243300000000, -0.0005783800000000 ] - [ -0.0007129000000000, 0.0001624000000000, 0.0000451700000000 ] - [ 0.0006493300000000, 0.0006935400000000, -0.0001654100000000 ] - [ 0.0015273300000000, 0.0025138300000000, -0.0002181600000000 ] - [ 0.0001282600000000, 0.0009694000000000, -0.0001515900000000 ] - [ 0.0004338900000000, 0.0004292200000000, 0.0001099200000000 ] - [ 0.0020817500000000, 0.0026569800000000, -0.0015305300000000 ] - [ 0.0000469300000000, 0.0024096400000000, 0.0001059200000000 ] - [ 0.0007995300000000, -0.0014206700000000, 0.0007977000000000 ] - [ -0.0172401400000000, 0.0148076300000000, -0.0228503400000000 ] - [ 0.0172401400000000, 0.0148076300000000, -0.0228503400000000 ] - [ -0.0007995300000000, -0.0014206700000000, 0.0007977000000000 ] - [ -0.0000469300000000, 0.0024096400000000, 0.0001059200000000 ] - [ -0.0020817500000000, 0.0026569800000000, -0.0015305300000000 ] - [ -0.0006493300000000, 0.0006935400000000, -0.0001654100000000 ] - [ -0.0015273300000000, 0.0025138300000000, -0.0002181600000000 ] - [ -0.0001282600000000, 0.0009694000000000, -0.0001515900000000 ] - [ -0.0004338900000000, 0.0004292200000000, 0.0001099200000000 ] - [ 0.0000000000000000, 0.0005728500000000, -0.0002722100000000 ] - [ 0.0000000000000000, -0.0001641600000000, -0.0000393800000000 ] - [ 0.0000000000000000, -0.0000337900000000, -0.0000116900000000 ] - [ 0.0000000000000000, -0.0003629900000000, 0.0001416300000000 ] - [ 0.0000000000000000, 0.0002001400000000, 0.0003637000000000 ] - [ 0.0000000000000000, 0.0000558500000000, 0.0003181100000000 ] - [ 0.0000000000000000, -0.0001984800000000, -0.0003246100000000 ] - [ 0.0000000000000000, -0.0000718400000000, -0.0003616800000000 ] - [ 0.0009022700000000, 0.0002121300000000, -0.0002977600000000 ] - [ -0.0005935400000000, -0.0026281700000000, 0.0011628700000000 ] - [ 0.0008142100000000, 0.0003189200000000, 0.0001194000000000 ] - [ 0.0008281900000000, -0.0027349100000000, 0.0002752800000000 ] - [ -0.0008281900000000, -0.0027349100000000, 0.0002752800000000 ] - [ -0.0008142100000000, 0.0003189200000000, 0.0001194000000000 ] - [ 0.0005935400000000, -0.0026281700000000, 0.0011628700000000 ] - [ -0.0009022700000000, 0.0002121300000000, -0.0002977600000000 ] - [ 0.0012768400000000, -0.0006435700000000, -0.0011811200000000 ] - [ 0.0011014800000000, -0.0007103700000000, -0.0001349800000000 ] - [ 0.0006815800000000, -0.0005552600000000, 0.0001151500000000 ] - [ 0.0073351600000000, -0.0017854200000000, 0.0046208400000000 ] - [ 0.0002453800000000, -0.0001696800000000, -0.0002194600000000 ] - [ -0.0002750800000000, -0.0003617400000000, -0.0000995500000000 ] - [ -0.0001318600000000, 0.0003436400000000, 0.0001101100000000 ] - [ 0.0000758100000000, 0.0001870900000000, 0.0001506900000000 ] - [ -0.0000758100000000, 0.0001870900000000, 0.0001506900000000 ] - [ 0.0001318600000000, 0.0003436400000000, 0.0001101100000000 ] - [ 0.0002750800000000, -0.0003617400000000, -0.0000995500000000 ] - [ -0.0002453800000000, -0.0001696800000000, -0.0002194600000000 ] - [ -0.0012768400000000, -0.0006435700000000, -0.0011811200000000 ] - [ -0.0011014800000000, -0.0007103700000000, -0.0001349800000000 ] - [ -0.0006815800000000, -0.0005552600000000, 0.0001151500000000 ] - [ -0.0073351600000000, -0.0017854200000000, 0.0046208400000000 ] - [ 0.0000000000000000, 0.1144175900000000, -0.0952391000000000 ] - [ 0.0000000000000000, 0.0022825900000000, -0.0032975000000000 ] - [ 0.0000000000000000, -0.0046234900000000, -0.0013187700000000 ] - [ 0.0000000000000000, -0.0059097300000000, 0.0079846100000000 ] - [ -0.0005435000000000, -0.0012942200000000, 0.0005402700000000 ] - [ -0.0018361600000000, -0.0021295000000000, 0.0002301200000000 ] - [ 0.0018361600000000, -0.0021295000000000, 0.0002301200000000 ] - [ 0.0005435000000000, -0.0012942200000000, 0.0005402700000000 ] - [ 0.0000000000000000, -0.0006316800000000, 0.0000653100000000 ] - [ 0.0000000000000000, -0.0000773700000000, -0.0001035800000000 ] - [ 0.0000000000000000, 0.0004085000000000, 0.0001417600000000 ] - [ 0.0000000000000000, 0.0002731300000000, 0.0000213700000000 ] - [ -0.0017190200000000, 0.0000901000000000, 0.0001614300000000 ] - [ -0.0041201200000000, 0.0058377000000000, 0.0000376900000000 ] - [ 0.0041201200000000, 0.0058377000000000, 0.0000376900000000 ] - [ 0.0017190200000000, 0.0000901000000000, 0.0001614300000000 ] - [ -0.0006091600000000, -0.0002885300000000, 0.0001138300000000 ] - [ -0.0003833900000000, -0.0036929500000000, 0.0008990700000000 ] - [ 0.0006091600000000, -0.0002885300000000, 0.0001138300000000 ] - [ 0.0003833900000000, -0.0036929500000000, 0.0008990700000000 ] - [ 0.0013365400000000, -0.0013012100000000, -0.0007384000000000 ] - [ -0.0011502400000000, -0.0023760200000000, -0.0004047100000000 ] - [ 0.0046513500000000, -0.0019433400000000, -0.0043116900000000 ] - [ -0.0032925300000000, 0.0045697700000000, 0.0042860700000000 ] - [ 0.0032925300000000, 0.0045697700000000, 0.0042860700000000 ] - [ -0.0046513500000000, -0.0019433400000000, -0.0043116900000000 ] - [ 0.0011502400000000, -0.0023760200000000, -0.0004047100000000 ] - [ -0.0013365400000000, -0.0013012100000000, -0.0007384000000000 ] - [ 0.0090191900000000, 0.0097315000000000, -0.0077973800000000 ] - [ -0.0000368400000000, 0.0004136700000000, 0.0000475900000000 ] - [ -0.0090191900000000, 0.0097315000000000, -0.0077973800000000 ] - [ 0.0000368400000000, 0.0004136700000000, 0.0000475900000000 ] - [ 0.0008178600000000, 0.0004349600000000, -0.0003807000000000 ] - [ -0.0000365500000000, 0.0006930400000000, -0.0000378800000000 ] - [ 0.0004103900000000, -0.0004203600000000, 0.0000253800000000 ] - [ 0.0000825300000000, -0.0008407000000000, 0.0002040200000000 ] - [ -0.0000825300000000, -0.0008407000000000, 0.0002040200000000 ] - [ -0.0004103900000000, -0.0004203600000000, 0.0000253800000000 ] - [ 0.0000365500000000, 0.0006930400000000, -0.0000378800000000 ] - [ -0.0008178600000000, 0.0004349600000000, -0.0003807000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1682379400000000, -0.1583520000000000 ] - [ 0.0000000000000000, -0.0011135700000000, 0.0001891000000000 ] - [ 0.0000000000000000, -0.0022975300000000, -0.0014148300000000 ] - [ 0.0000000000000000, -0.0100842300000000, 0.0110178900000000 ] - [ 0.0000000000000000, 0.0075807400000000, -0.0007221200000000 ] - [ 0.0000000000000000, -0.0014428800000000, -0.0029707900000000 ] - [ 0.0000000000000000, -0.0015322900000000, -0.0002787600000000 ] - [ 0.0000000000000000, -0.0003362600000000, 0.0009869500000000 ] - [ -0.0006375900000000, -0.0000888300000000, -0.0001553700000000 ] - [ -0.0002067300000000, -0.0012946600000000, 0.0004664200000000 ] - [ -0.0011681300000000, -0.0006845300000000, 0.0008050800000000 ] - [ -0.0001813000000000, -0.0010731300000000, -0.0004008700000000 ] - [ 0.0001813000000000, -0.0010731300000000, -0.0004008700000000 ] - [ 0.0011681300000000, -0.0006845300000000, 0.0008050800000000 ] - [ 0.0002067300000000, -0.0012946600000000, 0.0004664200000000 ] - [ 0.0006375900000000, -0.0000888300000000, -0.0001553700000000 ] - [ -0.0005609300000000, -0.0007311600000000, -0.0000207400000000 ] - [ -0.0016159900000000, -0.0024737700000000, 0.0000287200000000 ] - [ -0.0002185200000000, -0.0010037100000000, 0.0003392700000000 ] - [ -0.0003452600000000, -0.0003907200000000, 0.0000774600000000 ] - [ -0.0017116300000000, -0.0024805900000000, 0.0012173600000000 ] - [ -0.0004104800000000, -0.0025632300000000, -0.0004056300000000 ] - [ -0.0011528500000000, 0.0015960100000000, -0.0005029800000000 ] - [ 0.0179171000000000, -0.0151437600000000, 0.0235332800000000 ] - [ -0.0179171000000000, -0.0151437600000000, 0.0235332800000000 ] - [ 0.0011528500000000, 0.0015960100000000, -0.0005029800000000 ] - [ 0.0004104800000000, -0.0025632300000000, -0.0004056300000000 ] - [ 0.0017116300000000, -0.0024805900000000, 0.0012173600000000 ] - [ 0.0005609300000000, -0.0007311600000000, -0.0000207400000000 ] - [ 0.0016159900000000, -0.0024737700000000, 0.0000287200000000 ] - [ 0.0002185200000000, -0.0010037100000000, 0.0003392700000000 ] - [ 0.0003452600000000, -0.0003907200000000, 0.0000774600000000 ] - [ 0.0000000000000000, -0.0000330100000000, 0.0000759500000000 ] - [ 0.0000000000000000, -0.0003767500000000, -0.0001570600000000 ] - [ 0.0000000000000000, 0.0005721300000000, 0.0002062000000000 ] - [ 0.0000000000000000, -0.0001757500000000, 0.0000531900000000 ] - [ 0.0000000000000000, -0.0001701700000000, 0.0003291500000000 ] - [ 0.0000000000000000, -0.0000875800000000, 0.0003763000000000 ] - [ 0.0000000000000000, 0.0002279300000000, -0.0003681000000000 ] - [ 0.0000000000000000, 0.0000415700000000, -0.0003315400000000 ] - [ -0.0008303000000000, -0.0001462000000000, 0.0001869500000000 ] - [ 0.0005233300000000, 0.0025569300000000, -0.0012756200000000 ] - [ -0.0008875200000000, -0.0002492800000000, -0.0000064300000000 ] - [ -0.0007553200000000, 0.0026596100000000, -0.0001651300000000 ] - [ 0.0007553200000000, 0.0026596100000000, -0.0001651300000000 ] - [ 0.0008875200000000, -0.0002492800000000, -0.0000064300000000 ] - [ -0.0005233300000000, 0.0025569300000000, -0.0012756200000000 ] - [ 0.0008303000000000, -0.0001462000000000, 0.0001869500000000 ] - [ -0.0011841500000000, 0.0006001100000000, 0.0009875800000000 ] - [ -0.0011938400000000, 0.0007477500000000, -0.0000526400000000 ] - [ -0.0007688500000000, 0.0005151600000000, 0.0000728000000000 ] - [ -0.0072444600000000, 0.0018084800000000, -0.0044125100000000 ] - [ 0.0001128200000000, 0.0003328700000000, -0.0000826600000000 ] - [ -0.0000828300000000, 0.0001984400000000, -0.0002032800000000 ] - [ -0.0002261900000000, -0.0001806000000000, 0.0001926700000000 ] - [ 0.0002834800000000, -0.0003517300000000, 0.0001521100000000 ] - [ -0.0002834800000000, -0.0003517300000000, 0.0001521100000000 ] - [ 0.0002261900000000, -0.0001806000000000, 0.0001926700000000 ] - [ 0.0000828300000000, 0.0001984400000000, -0.0002032800000000 ] - [ -0.0001128200000000, 0.0003328700000000, -0.0000826600000000 ] - [ 0.0011841500000000, 0.0006001100000000, 0.0009875800000000 ] - [ 0.0011938400000000, 0.0007477500000000, -0.0000526400000000 ] - [ 0.0007688500000000, 0.0005151600000000, 0.0000728000000000 ] - [ 0.0072444600000000, 0.0018084800000000, -0.0044125100000000 ] - [ 0.0000000000000000, -0.1169851400000000, 0.1003134200000000 ] - [ 0.0000000000000000, -0.0020939600000000, 0.0031664800000000 ] - [ 0.0000000000000000, 0.0043764100000000, 0.0014516700000000 ] - [ 0.0000000000000000, 0.0061085200000000, -0.0077977800000000 ] - [ 0.0005437700000000, 0.0011861600000000, -0.0005425100000000 ] - [ 0.0018369600000000, 0.0022312800000000, -0.0002298600000000 ] - [ -0.0018369600000000, 0.0022312800000000, -0.0002298600000000 ] - [ -0.0005437700000000, 0.0011861600000000, -0.0005425100000000 ] - [ 0.0000000000000000, 0.0004018000000000, -0.0002021900000000 ] - [ 0.0000000000000000, 0.0003080100000000, -0.0000334000000000 ] - [ 0.0000000000000000, -0.0006385300000000, -0.0000041800000000 ] - [ 0.0000000000000000, -0.0000442400000000, 0.0001164000000000 ] - [ 0.0017196700000000, -0.0001922800000000, -0.0001627900000000 ] - [ 0.0041329700000000, -0.0057404900000000, -0.0000332200000000 ] - [ -0.0041329700000000, -0.0057404900000000, -0.0000332200000000 ] - [ -0.0017196700000000, -0.0001922800000000, -0.0001627900000000 ] - [ 0.0000860400000000, 0.0002867700000000, -0.0001131400000000 ] - [ 0.0009057400000000, 0.0036909100000000, -0.0009018000000000 ] - [ -0.0000860400000000, 0.0002867700000000, -0.0001131400000000 ] - [ -0.0009057400000000, 0.0036909100000000, -0.0009018000000000 ] - [ -0.0011471300000000, 0.0014913400000000, 0.0003970000000000 ] - [ 0.0009633500000000, 0.0021852200000000, 0.0000658200000000 ] - [ -0.0048232700000000, 0.0021145200000000, 0.0046565500000000 ] - [ 0.0034276000000000, -0.0047747900000000, -0.0039456800000000 ] - [ -0.0034276000000000, -0.0047747900000000, -0.0039456800000000 ] - [ 0.0048232700000000, 0.0021145200000000, 0.0046565500000000 ] - [ -0.0009633500000000, 0.0021852200000000, 0.0000658200000000 ] - [ 0.0011471300000000, 0.0014913400000000, 0.0003970000000000 ] - [ -0.0090979400000000, -0.0095787300000000, 0.0074670100000000 ] - [ 0.0005607600000000, -0.0004132800000000, -0.0000461900000000 ] - [ 0.0090979400000000, -0.0095787300000000, 0.0074670100000000 ] - [ -0.0005607600000000, -0.0004132800000000, -0.0000461900000000 ] - [ -0.0006390400000000, -0.0002520900000000, 0.0000413400000000 ] - [ -0.0001445900000000, -0.0008777400000000, -0.0003027700000000 ] - [ -0.0005897800000000, 0.0006062900000000, 0.0003138100000000 ] - [ 0.0000965200000000, 0.0006558900000000, 0.0001356100000000 ] - [ -0.0000965200000000, 0.0006558900000000, 0.0001356100000000 ] - [ 0.0005897800000000, 0.0006062900000000, 0.0003138100000000 ] - [ 0.0001445900000000, -0.0008777400000000, -0.0003027700000000 ] - [ 0.0006390400000000, -0.0002520900000000, 0.0000413400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.1601090000000000, -0.2572973100000000 ] - [ 0.0000000000000000, 0.0000098200000000, 0.0026168600000000 ] - [ 0.0000000000000000, -0.0012478700000000, -0.0007522700000000 ] - [ 0.0000000000000000, -0.0112010400000000, 0.0113151100000000 ] - [ 0.0000000000000000, -0.0120762400000000, 0.0335196700000000 ] - [ 0.0000000000000000, 0.0009985100000000, -0.0004107900000000 ] - [ 0.0000000000000000, -0.0006758700000000, -0.0007002800000000 ] - [ 0.0000000000000000, 0.0009959400000000, 0.0023167800000000 ] - [ -0.0001613800000000, 0.0000507500000000, -0.0000683100000000 ] - [ -0.0002305100000000, -0.0008335900000000, 0.0003745000000000 ] - [ -0.0006122800000000, -0.0004712000000000, 0.0008273500000000 ] - [ -0.0001887100000000, -0.0007458900000000, -0.0003437000000000 ] - [ 0.0001887100000000, -0.0007458900000000, -0.0003437000000000 ] - [ 0.0006122800000000, -0.0004712000000000, 0.0008273500000000 ] - [ 0.0002305100000000, -0.0008335900000000, 0.0003745000000000 ] - [ 0.0001613800000000, 0.0000507500000000, -0.0000683100000000 ] - [ -0.0002487300000000, -0.0004318600000000, 0.0000225300000000 ] - [ -0.0013112500000000, -0.0019242500000000, -0.0001378700000000 ] - [ 0.0000594800000000, -0.0005539000000000, 0.0003462300000000 ] - [ -0.0002792500000000, -0.0002273600000000, 0.0000695000000000 ] - [ -0.0012945600000000, -0.0018200200000000, 0.0019615600000000 ] - [ -0.0002922200000000, -0.0012093000000000, -0.0006988100000000 ] - [ 0.0001883300000000, 0.0030487000000000, 0.0052440600000000 ] - [ 0.0119111000000000, -0.0173396600000000, 0.0062284400000000 ] - [ -0.0119111000000000, -0.0173396600000000, 0.0062284400000000 ] - [ -0.0001883300000000, 0.0030487000000000, 0.0052440600000000 ] - [ 0.0002922200000000, -0.0012093000000000, -0.0006988100000000 ] - [ 0.0012945600000000, -0.0018200200000000, 0.0019615600000000 ] - [ 0.0002487300000000, -0.0004318600000000, 0.0000225300000000 ] - [ 0.0013112500000000, -0.0019242500000000, -0.0001378700000000 ] - [ -0.0000594800000000, -0.0005539000000000, 0.0003462300000000 ] - [ 0.0002792500000000, -0.0002273600000000, 0.0000695000000000 ] - [ 0.0000000000000000, 0.0000957500000000, -0.0000093500000000 ] - [ 0.0000000000000000, -0.0003288600000000, -0.0001067500000000 ] - [ 0.0000000000000000, 0.0003780100000000, 0.0001211600000000 ] - [ 0.0000000000000000, -0.0002247800000000, 0.0000822700000000 ] - [ 0.0000000000000000, -0.0000859000000000, 0.0003608200000000 ] - [ 0.0000000000000000, -0.0000485200000000, 0.0003281200000000 ] - [ 0.0000000000000000, 0.0001352400000000, -0.0004294700000000 ] - [ 0.0000000000000000, 0.0000277900000000, -0.0003123000000000 ] - [ -0.0007149200000000, -0.0001695100000000, 0.0000365900000000 ] - [ 0.0008968400000000, 0.0013502400000000, -0.0008856100000000 ] - [ -0.0007652100000000, -0.0004745900000000, 0.0003757500000000 ] - [ -0.0015615400000000, 0.0014730100000000, -0.0014929300000000 ] - [ 0.0015615400000000, 0.0014730100000000, -0.0014929300000000 ] - [ 0.0007652100000000, -0.0004745900000000, 0.0003757500000000 ] - [ -0.0008968400000000, 0.0013502400000000, -0.0008856100000000 ] - [ 0.0007149200000000, -0.0001695100000000, 0.0000365900000000 ] - [ -0.0017857100000000, 0.0001324100000000, 0.0023014300000000 ] - [ -0.0000096600000000, 0.0002663800000000, -0.0004393200000000 ] - [ -0.0007240300000000, 0.0003038900000000, 0.0001168900000000 ] - [ -0.0011047500000000, 0.0013626400000000, -0.0038538600000000 ] - [ 0.0001475100000000, 0.0002360100000000, -0.0000619800000000 ] - [ -0.0001494800000000, 0.0000822700000000, -0.0002841100000000 ] - [ -0.0002382000000000, -0.0000709500000000, 0.0001665200000000 ] - [ 0.0002263200000000, -0.0002200100000000, 0.0001672900000000 ] - [ -0.0002263200000000, -0.0002200100000000, 0.0001672900000000 ] - [ 0.0002382000000000, -0.0000709500000000, 0.0001665200000000 ] - [ 0.0001494800000000, 0.0000822700000000, -0.0002841100000000 ] - [ -0.0001475100000000, 0.0002360100000000, -0.0000619800000000 ] - [ 0.0017857100000000, 0.0001324100000000, 0.0023014300000000 ] - [ 0.0000096600000000, 0.0002663800000000, -0.0004393200000000 ] - [ 0.0007240300000000, 0.0003038900000000, 0.0001168900000000 ] - [ 0.0011047500000000, 0.0013626400000000, -0.0038538600000000 ] - [ 0.0000000000000000, -0.1020193600000000, 0.1876116200000000 ] - [ 0.0000000000000000, -0.0042097500000000, -0.0038549700000000 ] - [ 0.0000000000000000, 0.0020752100000000, 0.0014349600000000 ] - [ 0.0000000000000000, 0.0045450800000000, -0.0103492700000000 ] - [ 0.0000317200000000, 0.0007362600000000, -0.0006792300000000 ] - [ 0.0014383500000000, 0.0014983200000000, -0.0001418200000000 ] - [ -0.0014383500000000, 0.0014983200000000, -0.0001418200000000 ] - [ -0.0000317200000000, 0.0007362600000000, -0.0006792300000000 ] - [ 0.0000000000000000, 0.0001613300000000, -0.0001473800000000 ] - [ 0.0000000000000000, 0.0001950200000000, -0.0000373900000000 ] - [ 0.0000000000000000, -0.0003168200000000, 0.0001372200000000 ] - [ 0.0000000000000000, 0.0000209000000000, 0.0000682800000000 ] - [ 0.0021056200000000, 0.0006276800000000, 0.0000696300000000 ] - [ 0.0008586300000000, -0.0014549000000000, 0.0019997900000000 ] - [ -0.0008586300000000, -0.0014549000000000, 0.0019997900000000 ] - [ -0.0021056200000000, 0.0006276800000000, 0.0000696300000000 ] - [ -0.0000773800000000, 0.0001279700000000, -0.0000033700000000 ] - [ 0.0006649700000000, 0.0026528600000000, -0.0012121100000000 ] - [ 0.0000773800000000, 0.0001279700000000, -0.0000033700000000 ] - [ -0.0006649700000000, 0.0026528600000000, -0.0012121100000000 ] - [ 0.0000472100000000, -0.0001752000000000, -0.0005314700000000 ] - [ 0.0007442700000000, 0.0014465000000000, 0.0002737900000000 ] - [ -0.0010975100000000, -0.0002214600000000, 0.0054450000000000 ] - [ 0.0075288500000000, -0.0009155700000000, -0.0057195800000000 ] - [ -0.0075288500000000, -0.0009155700000000, -0.0057195800000000 ] - [ 0.0010975100000000, -0.0002214600000000, 0.0054450000000000 ] - [ -0.0007442700000000, 0.0014465000000000, 0.0002737900000000 ] - [ -0.0000472100000000, -0.0001752000000000, -0.0005314700000000 ] - [ -0.0053222600000000, -0.0045825700000000, 0.0078919300000000 ] - [ 0.0003632700000000, -0.0003470400000000, -0.0002438000000000 ] - [ 0.0053222600000000, -0.0045825700000000, 0.0078919300000000 ] - [ -0.0003632700000000, -0.0003470400000000, -0.0002438000000000 ] - [ -0.0004776300000000, -0.0000078100000000, -0.0000729300000000 ] - [ -0.0003622300000000, -0.0005867000000000, -0.0002944900000000 ] - [ -0.0004090000000000, 0.0003483000000000, 0.0004096900000000 ] - [ 0.0000994700000000, 0.0003828700000000, 0.0000841700000000 ] - [ -0.0000994700000000, 0.0003828700000000, 0.0000841700000000 ] - [ 0.0004090000000000, 0.0003483000000000, 0.0004096900000000 ] - [ 0.0003622300000000, -0.0005867000000000, -0.0002944900000000 ] - [ 0.0004776300000000, -0.0000078100000000, -0.0000729300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.1514829300000000, 0.2470331100000000 ] - [ 0.0000000000000000, -0.0005610800000000, -0.0028160300000000 ] - [ 0.0000000000000000, 0.0017803800000000, 0.0009407300000000 ] - [ 0.0000000000000000, 0.0107497600000000, -0.0111583900000000 ] - [ 0.0000000000000000, 0.0118938600000000, -0.0319668400000000 ] - [ 0.0000000000000000, -0.0010359100000000, 0.0011170200000000 ] - [ 0.0000000000000000, 0.0007030200000000, 0.0000118600000000 ] - [ 0.0000000000000000, -0.0010197700000000, -0.0030209800000000 ] - [ 0.0002317100000000, 0.0000216000000000, -0.0000417400000000 ] - [ 0.0001547900000000, 0.0007595200000000, -0.0004851400000000 ] - [ 0.0005330800000000, 0.0005420500000000, -0.0007153200000000 ] - [ 0.0002613900000000, 0.0006717900000000, 0.0004553200000000 ] - [ -0.0002613900000000, 0.0006717900000000, 0.0004553200000000 ] - [ -0.0005330800000000, 0.0005420500000000, -0.0007153200000000 ] - [ -0.0001547900000000, 0.0007595200000000, -0.0004851400000000 ] - [ -0.0002317100000000, 0.0000216000000000, -0.0000417400000000 ] - [ 0.0003351500000000, 0.0003925200000000, -0.0002086800000000 ] - [ 0.0012179500000000, 0.0019567000000000, -0.0000495800000000 ] - [ -0.0001521100000000, 0.0005154700000000, -0.0001572000000000 ] - [ 0.0003672500000000, 0.0002651900000000, 0.0001183700000000 ] - [ 0.0016623000000000, 0.0019911000000000, -0.0022672900000000 ] - [ -0.0000700700000000, 0.0010373700000000, 0.0003974500000000 ] - [ -0.0005759400000000, -0.0029172600000000, -0.0049507700000000 ] - [ -0.0114543800000000, 0.0169486200000000, -0.0059998300000000 ] - [ 0.0114543800000000, 0.0169486200000000, -0.0059998300000000 ] - [ 0.0005759400000000, -0.0029172600000000, -0.0049507700000000 ] - [ 0.0000700700000000, 0.0010373700000000, 0.0003974500000000 ] - [ -0.0016623000000000, 0.0019911000000000, -0.0022672900000000 ] - [ -0.0003351500000000, 0.0003925200000000, -0.0002086800000000 ] - [ -0.0012179500000000, 0.0019567000000000, -0.0000495800000000 ] - [ 0.0001521100000000, 0.0005154700000000, -0.0001572000000000 ] - [ -0.0003672500000000, 0.0002651900000000, 0.0001183700000000 ] - [ 0.0000000000000000, 0.0004435900000000, -0.0001857500000000 ] - [ 0.0000000000000000, -0.0002117200000000, -0.0000892800000000 ] - [ 0.0000000000000000, 0.0001615000000000, 0.0000738800000000 ] - [ 0.0000000000000000, -0.0003131000000000, 0.0001129000000000 ] - [ 0.0000000000000000, 0.0001155600000000, 0.0003326800000000 ] - [ 0.0000000000000000, 0.0000169400000000, 0.0003678700000000 ] - [ 0.0000000000000000, -0.0001048700000000, -0.0002625900000000 ] - [ 0.0000000000000000, -0.0000574400000000, -0.0003810400000000 ] - [ 0.0007847600000000, 0.0002407300000000, -0.0001368200000000 ] - [ -0.0009730400000000, -0.0014108900000000, 0.0007654900000000 ] - [ 0.0006928400000000, 0.0005485400000000, -0.0002661700000000 ] - [ 0.0016250300000000, -0.0015355700000000, 0.0016061200000000 ] - [ -0.0016250300000000, -0.0015355700000000, 0.0016061200000000 ] - [ -0.0006928400000000, 0.0005485400000000, -0.0002661700000000 ] - [ 0.0009730400000000, -0.0014108900000000, 0.0007654900000000 ] - [ -0.0007847600000000, 0.0002407300000000, -0.0001368200000000 ] - [ 0.0019027500000000, -0.0001549000000000, -0.0024980300000000 ] - [ -0.0000897200000000, -0.0002274800000000, 0.0002536600000000 ] - [ 0.0006404100000000, -0.0003417800000000, 0.0000726200000000 ] - [ 0.0011419700000000, -0.0013239300000000, 0.0039993000000000 ] - [ 0.0002105400000000, -0.0000719100000000, -0.0002395000000000 ] - [ -0.0002088400000000, -0.0002440800000000, -0.0000182400000000 ] - [ -0.0001201500000000, 0.0002336300000000, 0.0001370600000000 ] - [ 0.0001335500000000, 0.0000548300000000, 0.0001357500000000 ] - [ -0.0001335500000000, 0.0000548300000000, 0.0001357500000000 ] - [ 0.0001201500000000, 0.0002336300000000, 0.0001370600000000 ] - [ 0.0002088400000000, -0.0002440800000000, -0.0000182400000000 ] - [ -0.0002105400000000, -0.0000719100000000, -0.0002395000000000 ] - [ -0.0019027500000000, -0.0001549000000000, -0.0024980300000000 ] - [ 0.0000897200000000, -0.0002274800000000, 0.0002536600000000 ] - [ -0.0006404100000000, -0.0003417800000000, 0.0000726200000000 ] - [ -0.0011419700000000, -0.0013239300000000, 0.0039993000000000 ] - [ 0.0000000000000000, 0.0937597300000000, -0.1780943800000000 ] - [ 0.0000000000000000, 0.0044823100000000, 0.0036986400000000 ] - [ 0.0000000000000000, -0.0022922800000000, -0.0012947100000000 ] - [ 0.0000000000000000, -0.0043248400000000, 0.0104897100000000 ] - [ -0.0000262800000000, -0.0008390400000000, 0.0006785600000000 ] - [ -0.0014338600000000, -0.0013901900000000, 0.0001425800000000 ] - [ 0.0014338600000000, -0.0013901900000000, 0.0001425800000000 ] - [ 0.0000262800000000, -0.0008390400000000, 0.0006785600000000 ] - [ 0.0000000000000000, -0.0003891700000000, 0.0000108400000000 ] - [ 0.0000000000000000, 0.0000365400000000, -0.0000994000000000 ] - [ 0.0000000000000000, 0.0000862200000000, 0.0000006000000000 ] - [ 0.0000000000000000, 0.0002080300000000, 0.0000704800000000 ] - [ -0.0021213700000000, -0.0007481900000000, -0.0000766400000000 ] - [ -0.0008204600000000, 0.0015283300000000, -0.0019965200000000 ] - [ 0.0008204600000000, 0.0015283300000000, -0.0019965200000000 ] - [ 0.0021213700000000, -0.0007481900000000, -0.0000766400000000 ] - [ -0.0004443400000000, -0.0001282000000000, 0.0000037400000000 ] - [ -0.0001381700000000, -0.0026451100000000, 0.0012123100000000 ] - [ 0.0004443400000000, -0.0001282000000000, 0.0000037400000000 ] - [ 0.0001381700000000, -0.0026451100000000, 0.0012123100000000 ] - [ 0.0001384500000000, 0.0003684200000000, 0.0002061500000000 ] - [ -0.0009258300000000, -0.0016292000000000, -0.0006160800000000 ] - [ 0.0009215300000000, 0.0003938600000000, -0.0051066600000000 ] - [ -0.0072921500000000, 0.0007493900000000, 0.0060660800000000 ] - [ 0.0072921500000000, 0.0007493900000000, 0.0060660800000000 ] - [ -0.0009215300000000, 0.0003938600000000, -0.0051066600000000 ] - [ 0.0009258300000000, -0.0016292000000000, -0.0006160800000000 ] - [ -0.0001384500000000, 0.0003684200000000, 0.0002061500000000 ] - [ 0.0051251300000000, 0.0048545900000000, -0.0079867900000000 ] - [ 0.0001614200000000, 0.0003471900000000, 0.0002481800000000 ] - [ -0.0051251300000000, 0.0048545900000000, -0.0079867900000000 ] - [ -0.0001614200000000, 0.0003471900000000, 0.0002481800000000 ] - [ 0.0006549300000000, 0.0001894300000000, -0.0002642900000000 ] - [ 0.0001806800000000, 0.0004001700000000, -0.0000486200000000 ] - [ 0.0002278300000000, -0.0001598800000000, -0.0000707500000000 ] - [ 0.0000793200000000, -0.0005656000000000, 0.0002564500000000 ] - [ -0.0000793200000000, -0.0005656000000000, 0.0002564500000000 ] - [ -0.0002278300000000, -0.0001598800000000, -0.0000707500000000 ] - [ -0.0001806800000000, 0.0004001700000000, -0.0000486200000000 ] - [ -0.0006549300000000, 0.0001894300000000, -0.0002642900000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0127061500000000, 0.0002828400000000, 0.0000125300000000 ] - [ -0.0030039400000000, -0.0002662900000000, -0.0001048300000000 ] - [ -0.0012672600000000, 0.0002697300000000, 0.0000969500000000 ] - [ -0.0013922200000000, -0.0002755400000000, 0.0001063800000000 ] - [ -0.0998804800000000, 0.0002052500000000, -0.0007403100000000 ] - [ -0.0076805400000000, -0.0000217700000000, 0.0003503000000000 ] - [ -0.0012294200000000, 0.0000153500000000, -0.0003456700000000 ] - [ -0.0028951800000000, -0.0000262100000000, -0.0003528800000000 ] - [ 0.0006846500000000, 0.0007622000000000, 0.0002936500000000 ] - [ 0.0003973200000000, 0.0004004200000000, -0.0004447900000000 ] - [ 0.0007473300000000, 0.0014394300000000, -0.0005895500000000 ] - [ 0.0005311400000000, 0.0002735600000000, 0.0003040800000000 ] - [ 0.0004547300000000, -0.0003423600000000, -0.0001908400000000 ] - [ 0.0008165000000000, -0.0013635700000000, 0.0007005500000000 ] - [ 0.0004694100000000, -0.0004694600000000, 0.0003314900000000 ] - [ 0.0006089100000000, -0.0006916600000000, -0.0004064600000000 ] - [ 0.0009542400000000, 0.0007678200000000, -0.0002092000000000 ] - [ 0.0011417600000000, 0.0025145000000000, -0.0005252900000000 ] - [ -0.0006477500000000, 0.0007120000000000, 0.0000184300000000 ] - [ 0.0009049200000000, 0.0001201700000000, 0.0001492600000000 ] - [ -0.0012332000000000, -0.0003533400000000, -0.0002672800000000 ] - [ -0.0016296100000000, -0.0007584200000000, -0.0000755600000000 ] - [ -0.0053535200000000, 0.0050229600000000, -0.0053158800000000 ] - [ 0.0059177100000000, -0.0289786000000000, -0.0318061800000000 ] - [ 0.0056297200000000, 0.0285236200000000, 0.0318892100000000 ] - [ -0.0050158100000000, -0.0048845300000000, 0.0056783600000000 ] - [ -0.0012732900000000, 0.0005944700000000, -0.0002278300000000 ] - [ -0.0015871100000000, 0.0005150300000000, -0.0000335200000000 ] - [ 0.0008624400000000, -0.0008037000000000, 0.0000219200000000 ] - [ 0.0012262500000000, -0.0024730400000000, 0.0003393700000000 ] - [ -0.0005599400000000, -0.0007488200000000, 0.0001680200000000 ] - [ 0.0008121500000000, -0.0000835900000000, 0.0000377700000000 ] - [ 0.0008494500000000, 0.0002703400000000, -0.0000983700000000 ] - [ 0.0010214300000000, -0.0002692300000000, -0.0000978400000000 ] - [ 0.0013746500000000, 0.0002685800000000, 0.0000965600000000 ] - [ 0.0009777000000000, -0.0002696600000000, 0.0000976200000000 ] - [ 0.0009901800000000, 0.0000156700000000, 0.0003461700000000 ] - [ 0.0011354500000000, -0.0000153600000000, 0.0003468300000000 ] - [ 0.0013793100000000, 0.0000150500000000, -0.0003465400000000 ] - [ 0.0012106300000000, -0.0000155500000000, -0.0003461500000000 ] - [ 0.0008688400000000, 0.0014349900000000, 0.0006033100000000 ] - [ 0.0027241300000000, 0.0004635600000000, -0.0006354000000000 ] - [ 0.0006653400000000, 0.0007895100000000, -0.0001685400000000 ] - [ 0.0014597200000000, 0.0006889500000000, -0.0006904800000000 ] - [ 0.0013932500000000, -0.0007671700000000, 0.0007976800000000 ] - [ 0.0007393000000000, -0.0007161600000000, 0.0002806600000000 ] - [ 0.0027778900000000, -0.0005373500000000, 0.0005169400000000 ] - [ 0.0007920800000000, -0.0013543200000000, -0.0007080600000000 ] - [ 0.0027846400000000, 0.0034684200000000, 0.0025999100000000 ] - [ 0.0019869100000000, 0.0010966200000000, -0.0003309900000000 ] - [ 0.0012667300000000, 0.0000943100000000, 0.0000966300000000 ] - [ 0.0021773400000000, 0.0017859800000000, -0.0023216000000000 ] - [ 0.0017137400000000, 0.0005813500000000, -0.0002389800000000 ] - [ 0.0015393700000000, 0.0002819000000000, -0.0001935200000000 ] - [ 0.0010313200000000, -0.0002397400000000, 0.0001208200000000 ] - [ 0.0013729000000000, -0.0005549100000000, 0.0001303200000000 ] - [ 0.0010145900000000, 0.0003926100000000, 0.0001727000000000 ] - [ 0.0013890500000000, 0.0004043100000000, 0.0001818100000000 ] - [ 0.0018964100000000, -0.0004458600000000, -0.0001106400000000 ] - [ 0.0013568400000000, -0.0004195600000000, -0.0000633400000000 ] - [ 0.0026726600000000, -0.0034733500000000, -0.0027491000000000 ] - [ 0.0020761600000000, -0.0010584600000000, 0.0001402300000000 ] - [ 0.0013531400000000, -0.0001313100000000, 0.0000913300000000 ] - [ 0.0020764500000000, -0.0017331900000000, 0.0024755000000000 ] - [ 0.0660331900000000, 0.0003116900000000, 0.0006956700000000 ] - [ 0.0132360500000000, 0.0001241000000000, -0.0000598700000000 ] - [ 0.0027083200000000, -0.0001147000000000, 0.0000680200000000 ] - [ 0.0022815800000000, 0.0001162500000000, 0.0000643200000000 ] - [ -0.0004153200000000, -0.0021408000000000, 0.0005994900000000 ] - [ -0.0018891900000000, -0.0008826300000000, 0.0001047400000000 ] - [ -0.0018800100000000, 0.0009831600000000, -0.0001043800000000 ] - [ -0.0004115400000000, 0.0020374000000000, -0.0005990200000000 ] - [ -0.0020810800000000, -0.0001154800000000, -0.0000682600000000 ] - [ -0.0020274100000000, 0.0001143200000000, -0.0000689700000000 ] - [ -0.0028335400000000, -0.0001139300000000, 0.0000695100000000 ] - [ -0.0026131900000000, 0.0001160000000000, 0.0000684500000000 ] - [ -0.0033631400000000, -0.0021230400000000, 0.0002114000000000 ] - [ -0.0033896300000000, -0.0010864600000000, 0.0016356100000000 ] - [ -0.0033927200000000, 0.0011919500000000, -0.0016129200000000 ] - [ -0.0033510800000000, 0.0020100000000000, -0.0002096700000000 ] - [ -0.0016802000000000, -0.0001647400000000, 0.0000181400000000 ] - [ 0.0018832400000000, -0.0017244500000000, 0.0010336800000000 ] - [ -0.0011548400000000, 0.0001644600000000, -0.0000180600000000 ] - [ 0.0013646500000000, 0.0017192300000000, -0.0010330700000000 ] - [ 0.0012382300000000, 0.0021756600000000, 0.0002786700000000 ] - [ 0.0010510100000000, -0.0000331300000000, -0.0001050000000000 ] - [ -0.0010324800000000, 0.0030910200000000, 0.0049625400000000 ] - [ 0.0144569400000000, 0.0018999600000000, 0.0002992800000000 ] - [ 0.0154827900000000, -0.0024417500000000, 0.0004337800000000 ] - [ -0.0008623300000000, -0.0029228300000000, -0.0046472800000000 ] - [ 0.0012273700000000, -0.0001532000000000, -0.0002347400000000 ] - [ 0.0010634100000000, -0.0019972200000000, -0.0006165900000000 ] - [ 0.0025395500000000, -0.0006633100000000, 0.0004198500000000 ] - [ -0.0019859200000000, -0.0004439800000000, -0.0002765700000000 ] - [ 0.0030168000000000, 0.0006918500000000, -0.0004408200000000 ] - [ -0.0025075700000000, 0.0004417000000000, 0.0002761300000000 ] - [ -0.0019785700000000, 0.0007128500000000, -0.0001881100000000 ] - [ -0.0021513200000000, -0.0003802900000000, -0.0003018500000000 ] - [ -0.0015860100000000, 0.0006815100000000, 0.0000224900000000 ] - [ -0.0010751200000000, -0.0001191100000000, 0.0002165600000000 ] - [ -0.0012565400000000, -0.0000674000000000, 0.0001235600000000 ] - [ -0.0014066500000000, -0.0004986900000000, 0.0003167200000000 ] - [ -0.0019702100000000, 0.0001980900000000, -0.0000390600000000 ] - [ -0.0021588800000000, -0.0005234900000000, -0.0001520100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0072324900000000, -0.0120104200000000 ] - [ 0.0000000000000000, 0.0011391300000000, -0.0011082000000000 ] - [ 0.0000000000000000, 0.0018180100000000, 0.0007850600000000 ] - [ 0.0000000000000000, 0.0000434600000000, 0.0011090800000000 ] - [ 0.0000000000000000, -0.1581073500000000, -0.1583134000000000 ] - [ 0.0000000000000000, 0.0000074800000000, 0.0020592300000000 ] - [ 0.0000000000000000, 0.0008332300000000, -0.0002489800000000 ] - [ 0.0000000000000000, 0.0134200900000000, 0.0040981900000000 ] - [ 0.0003787400000000, 0.0002273200000000, 0.0002429100000000 ] - [ 0.0001483300000000, 0.0008518400000000, -0.0005146800000000 ] - [ 0.0003389300000000, 0.0001602700000000, -0.0001687100000000 ] - [ 0.0002201400000000, 0.0006301700000000, 0.0003947000000000 ] - [ -0.0002201400000000, 0.0006301700000000, 0.0003947000000000 ] - [ -0.0003389300000000, 0.0001602700000000, -0.0001687100000000 ] - [ -0.0001483300000000, 0.0008518400000000, -0.0005146800000000 ] - [ -0.0003787400000000, 0.0002273200000000, 0.0002429100000000 ] - [ 0.0003438300000000, 0.0003633200000000, -0.0000205300000000 ] - [ 0.0011606400000000, 0.0020757000000000, -0.0004379800000000 ] - [ 0.0000513500000000, 0.0006177000000000, -0.0000152500000000 ] - [ 0.0003322700000000, 0.0002710000000000, 0.0000704200000000 ] - [ 0.0019086400000000, 0.0019322000000000, 0.0013976000000000 ] - [ -0.0000628000000000, 0.0009889300000000, -0.0004513200000000 ] - [ 0.0002145600000000, -0.0010776700000000, -0.0003011000000000 ] - [ -0.0173605000000000, 0.0107579900000000, 0.0242112100000000 ] - [ 0.0173605000000000, 0.0107579900000000, 0.0242112100000000 ] - [ -0.0002145600000000, -0.0010776700000000, -0.0003011000000000 ] - [ 0.0000628000000000, 0.0009889300000000, -0.0004513200000000 ] - [ -0.0019086400000000, 0.0019322000000000, 0.0013976000000000 ] - [ -0.0003438300000000, 0.0003633200000000, -0.0000205300000000 ] - [ -0.0011606400000000, 0.0020757000000000, -0.0004379800000000 ] - [ -0.0000513500000000, 0.0006177000000000, -0.0000152500000000 ] - [ -0.0003322700000000, 0.0002710000000000, 0.0000704200000000 ] - [ 0.0000000000000000, 0.0004554700000000, -0.0001989500000000 ] - [ 0.0000000000000000, -0.0001980700000000, -0.0000653900000000 ] - [ 0.0000000000000000, 0.0000562300000000, -0.0000234600000000 ] - [ 0.0000000000000000, -0.0003253000000000, 0.0001399100000000 ] - [ 0.0000000000000000, 0.0001273000000000, 0.0003463700000000 ] - [ 0.0000000000000000, 0.0000211600000000, 0.0003498100000000 ] - [ 0.0000000000000000, -0.0001072100000000, -0.0003391200000000 ] - [ 0.0000000000000000, -0.0000446200000000, -0.0003612400000000 ] - [ 0.0006659100000000, 0.0003672700000000, 0.0001813400000000 ] - [ 0.0001099400000000, -0.0010153800000000, -0.0001247100000000 ] - [ 0.0005971600000000, 0.0002163000000000, 0.0000227600000000 ] - [ -0.0004772200000000, -0.0020880200000000, -0.0002585500000000 ] - [ 0.0004772200000000, -0.0020880200000000, -0.0002585500000000 ] - [ -0.0005971600000000, 0.0002163000000000, 0.0000227600000000 ] - [ -0.0001099400000000, -0.0010153800000000, -0.0001247100000000 ] - [ -0.0006659100000000, 0.0003672700000000, 0.0001813400000000 ] - [ 0.0015985300000000, 0.0003935100000000, 0.0007725200000000 ] - [ 0.0004663600000000, -0.0004253400000000, -0.0002478100000000 ] - [ 0.0006173900000000, -0.0003690500000000, 0.0001780000000000 ] - [ 0.0027093200000000, -0.0007520900000000, -0.0011946500000000 ] - [ 0.0002044000000000, -0.0000699400000000, -0.0001635900000000 ] - [ -0.0002672800000000, -0.0002427100000000, -0.0001829900000000 ] - [ -0.0001427300000000, 0.0002390700000000, 0.0001365400000000 ] - [ 0.0001204400000000, 0.0000761400000000, 0.0001467800000000 ] - [ -0.0001204400000000, 0.0000761400000000, 0.0001467800000000 ] - [ 0.0001427300000000, 0.0002390700000000, 0.0001365400000000 ] - [ 0.0002672800000000, -0.0002427100000000, -0.0001829900000000 ] - [ -0.0002044000000000, -0.0000699400000000, -0.0001635900000000 ] - [ -0.0015985300000000, 0.0003935100000000, 0.0007725200000000 ] - [ -0.0004663600000000, -0.0004253400000000, -0.0002478100000000 ] - [ -0.0006173900000000, -0.0003690500000000, 0.0001780000000000 ] - [ -0.0027093200000000, -0.0007520900000000, -0.0011946500000000 ] - [ 0.0000000000000000, 0.1202891200000000, 0.1268729000000000 ] - [ 0.0000000000000000, 0.0024787500000000, 0.0001742600000000 ] - [ 0.0000000000000000, -0.0023699300000000, -0.0004475100000000 ] - [ 0.0000000000000000, -0.0026625700000000, -0.0046519300000000 ] - [ -0.0002384800000000, -0.0007095200000000, -0.0001653100000000 ] - [ -0.0014385000000000, -0.0013909200000000, 0.0001508900000000 ] - [ 0.0014385000000000, -0.0013909200000000, 0.0001508900000000 ] - [ 0.0002384800000000, -0.0007095200000000, -0.0001653100000000 ] - [ 0.0000000000000000, -0.0004238100000000, 0.0000214000000000 ] - [ 0.0000000000000000, -0.0000010300000000, -0.0001191900000000 ] - [ 0.0000000000000000, 0.0002541600000000, 0.0001750600000000 ] - [ 0.0000000000000000, 0.0002238800000000, 0.0000319600000000 ] - [ -0.0016203900000000, -0.0003653600000000, -0.0000455700000000 ] - [ -0.0017508700000000, 0.0030219300000000, 0.0009036800000000 ] - [ 0.0017508700000000, 0.0030219300000000, 0.0009036800000000 ] - [ 0.0016203900000000, -0.0003653600000000, -0.0000455700000000 ] - [ -0.0004897100000000, -0.0001981100000000, 0.0000357400000000 ] - [ -0.0002878900000000, -0.0019880400000000, 0.0004973700000000 ] - [ 0.0004897100000000, -0.0001981100000000, 0.0000357400000000 ] - [ 0.0002878900000000, -0.0019880400000000, 0.0004973700000000 ] - [ 0.0024558200000000, -0.0020051000000000, 0.0002440900000000 ] - [ -0.0006095800000000, -0.0013216400000000, -0.0005634100000000 ] - [ 0.0019464500000000, -0.0013463500000000, -0.0036141700000000 ] - [ 0.0082732500000000, 0.0067006200000000, -0.0004892700000000 ] - [ -0.0082732500000000, 0.0067006200000000, -0.0004892700000000 ] - [ -0.0019464500000000, -0.0013463500000000, -0.0036141700000000 ] - [ 0.0006095800000000, -0.0013216400000000, -0.0005634100000000 ] - [ -0.0024558200000000, -0.0020051000000000, 0.0002440900000000 ] - [ -0.0016565900000000, 0.0004576300000000, 0.0003525500000000 ] - [ 0.0000355300000000, 0.0002062800000000, 0.0000986200000000 ] - [ 0.0016565900000000, 0.0004576300000000, 0.0003525500000000 ] - [ -0.0000355300000000, 0.0002062800000000, 0.0000986200000000 ] - [ 0.0004123900000000, 0.0003249600000000, -0.0002026100000000 ] - [ -0.0002438000000000, 0.0003756600000000, -0.0002742700000000 ] - [ 0.0002027700000000, -0.0001785500000000, 0.0000411100000000 ] - [ 0.0000757800000000, -0.0005595900000000, 0.0002199400000000 ] - [ -0.0000757800000000, -0.0005595900000000, 0.0002199400000000 ] - [ -0.0002027700000000, -0.0001785500000000, 0.0000411100000000 ] - [ 0.0002438000000000, 0.0003756600000000, -0.0002742700000000 ] - [ -0.0004123900000000, 0.0003249600000000, -0.0002026100000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0077797900000000, 0.0119567400000000 ] - [ 0.0000000000000000, -0.0017026700000000, 0.0009247500000000 ] - [ 0.0000000000000000, -0.0012825800000000, -0.0005944300000000 ] - [ 0.0000000000000000, -0.0005929200000000, -0.0009061400000000 ] - [ 0.0000000000000000, 0.1585043200000000, 0.1636508400000000 ] - [ 0.0000000000000000, -0.0000373000000000, -0.0013692600000000 ] - [ 0.0000000000000000, -0.0008039800000000, -0.0004415600000000 ] - [ 0.0000000000000000, -0.0131855400000000, -0.0047181300000000 ] - [ -0.0003065800000000, -0.0001567000000000, -0.0003588000000000 ] - [ -0.0002231000000000, -0.0009243500000000, 0.0004035400000000 ] - [ -0.0004132400000000, -0.0000851700000000, 0.0002806700000000 ] - [ -0.0001462200000000, -0.0007020000000000, -0.0002830000000000 ] - [ 0.0001462200000000, -0.0007020000000000, -0.0002830000000000 ] - [ 0.0004132400000000, -0.0000851700000000, 0.0002806700000000 ] - [ 0.0002231000000000, -0.0009243500000000, 0.0004035400000000 ] - [ 0.0003065800000000, -0.0001567000000000, -0.0003588000000000 ] - [ -0.0002548800000000, -0.0004006200000000, -0.0001678200000000 ] - [ -0.0012514300000000, -0.0020437700000000, 0.0002536500000000 ] - [ -0.0001432800000000, -0.0006542700000000, 0.0002017900000000 ] - [ -0.0002422600000000, -0.0002337200000000, 0.0001170200000000 ] - [ -0.0015464200000000, -0.0017690500000000, -0.0016942500000000 ] - [ -0.0002966800000000, -0.0011559300000000, 0.0001489500000000 ] - [ -0.0005772200000000, 0.0012411100000000, 0.0006196600000000 ] - [ 0.0180486500000000, -0.0110590600000000, -0.0242948900000000 ] - [ -0.0180486500000000, -0.0110590600000000, -0.0242948900000000 ] - [ 0.0005772200000000, 0.0012411100000000, 0.0006196600000000 ] - [ 0.0002966800000000, -0.0011559300000000, 0.0001489500000000 ] - [ 0.0015464200000000, -0.0017690500000000, -0.0016942500000000 ] - [ 0.0002548800000000, -0.0004006200000000, -0.0001678200000000 ] - [ 0.0012514300000000, -0.0020437700000000, 0.0002536500000000 ] - [ 0.0001432800000000, -0.0006542700000000, 0.0002017900000000 ] - [ 0.0002422600000000, -0.0002337200000000, 0.0001170200000000 ] - [ 0.0000000000000000, 0.0000847900000000, 0.0000023600000000 ] - [ 0.0000000000000000, -0.0003411600000000, -0.0001314000000000 ] - [ 0.0000000000000000, 0.0004832100000000, 0.0002185100000000 ] - [ 0.0000000000000000, -0.0002121800000000, 0.0000550400000000 ] - [ 0.0000000000000000, -0.0000955400000000, 0.0003453800000000 ] - [ 0.0000000000000000, -0.0000524300000000, 0.0003433400000000 ] - [ 0.0000000000000000, 0.0001388400000000, -0.0003527600000000 ] - [ 0.0000000000000000, 0.0000143800000000, -0.0003303500000000 ] - [ -0.0005930000000000, -0.0002946500000000, -0.0002912400000000 ] - [ -0.0001829700000000, 0.0009470800000000, 0.0000123500000000 ] - [ -0.0006735900000000, -0.0001456900000000, 0.0000909000000000 ] - [ 0.0005538100000000, 0.0020267900000000, 0.0003702300000000 ] - [ -0.0005538100000000, 0.0020267900000000, 0.0003702300000000 ] - [ 0.0006735900000000, -0.0001456900000000, 0.0000909000000000 ] - [ 0.0001829700000000, 0.0009470800000000, 0.0000123500000000 ] - [ 0.0005930000000000, -0.0002946500000000, -0.0002912400000000 ] - [ -0.0015078900000000, -0.0004270400000000, -0.0009526900000000 ] - [ -0.0005572100000000, 0.0004642000000000, 0.0000624000000000 ] - [ -0.0007074000000000, 0.0003326800000000, 0.0000085600000000 ] - [ -0.0026263600000000, 0.0007941400000000, 0.0013751500000000 ] - [ 0.0001532100000000, 0.0002343600000000, -0.0001392300000000 ] - [ -0.0000899100000000, 0.0000809800000000, -0.0001198200000000 ] - [ -0.0002152700000000, -0.0000750500000000, 0.0001663000000000 ] - [ 0.0002385700000000, -0.0002395900000000, 0.0001561000000000 ] - [ -0.0002385700000000, -0.0002395900000000, 0.0001561000000000 ] - [ 0.0002152700000000, -0.0000750500000000, 0.0001663000000000 ] - [ 0.0000899100000000, 0.0000809800000000, -0.0001198200000000 ] - [ -0.0001532100000000, 0.0002343600000000, -0.0001392300000000 ] - [ 0.0015078900000000, -0.0004270400000000, -0.0009526900000000 ] - [ 0.0005572100000000, 0.0004642000000000, 0.0000624000000000 ] - [ 0.0007074000000000, 0.0003326800000000, 0.0000085600000000 ] - [ 0.0026263600000000, 0.0007941400000000, 0.0013751500000000 ] - [ 0.0000000000000000, -0.1211306000000000, -0.1311957300000000 ] - [ 0.0000000000000000, -0.0022687000000000, -0.0003098300000000 ] - [ 0.0000000000000000, 0.0021476700000000, 0.0005867100000000 ] - [ 0.0000000000000000, 0.0029326400000000, 0.0048002700000000 ] - [ 0.0002388200000000, 0.0006059700000000, 0.0001695500000000 ] - [ 0.0014407900000000, 0.0014993000000000, -0.0001512300000000 ] - [ -0.0014407900000000, 0.0014993000000000, -0.0001512300000000 ] - [ -0.0002388200000000, 0.0006059700000000, 0.0001695500000000 ] - [ 0.0000000000000000, 0.0001956700000000, -0.0001584000000000 ] - [ 0.0000000000000000, 0.0002321600000000, -0.0000178100000000 ] - [ 0.0000000000000000, -0.0004838600000000, -0.0000380300000000 ] - [ 0.0000000000000000, 0.0000062200000000, 0.0001056700000000 ] - [ 0.0016261600000000, 0.0002639700000000, 0.0000463400000000 ] - [ 0.0017600900000000, -0.0029256200000000, -0.0009077500000000 ] - [ -0.0017600900000000, -0.0029256200000000, -0.0009077500000000 ] - [ -0.0016261600000000, 0.0002639700000000, 0.0000463400000000 ] - [ -0.0000330000000000, 0.0001991000000000, -0.0000358200000000 ] - [ 0.0008143700000000, 0.0019920800000000, -0.0004958300000000 ] - [ 0.0000330000000000, 0.0001991000000000, -0.0000358200000000 ] - [ -0.0008143700000000, 0.0019920800000000, -0.0004958300000000 ] - [ -0.0022789000000000, 0.0021931200000000, -0.0005850900000000 ] - [ 0.0004312100000000, 0.0011408700000000, 0.0002237700000000 ] - [ -0.0021215300000000, 0.0015366200000000, 0.0039585700000000 ] - [ -0.0081031900000000, -0.0068189800000000, 0.0008476200000000 ] - [ 0.0081031900000000, -0.0068189800000000, 0.0008476200000000 ] - [ 0.0021215300000000, 0.0015366200000000, 0.0039585700000000 ] - [ -0.0004312100000000, 0.0011408700000000, 0.0002237700000000 ] - [ 0.0022789000000000, 0.0021931200000000, -0.0005850900000000 ] - [ 0.0011624600000000, -0.0004414200000000, -0.0003660400000000 ] - [ 0.0004891600000000, -0.0002055100000000, -0.0000986000000000 ] - [ -0.0011624600000000, -0.0004414200000000, -0.0003660400000000 ] - [ -0.0004891600000000, -0.0002055100000000, -0.0000986000000000 ] - [ -0.0002324000000000, -0.0001407700000000, -0.0001374800000000 ] - [ 0.0000642500000000, -0.0005603400000000, -0.0000649800000000 ] - [ -0.0003837500000000, 0.0003648400000000, 0.0002987800000000 ] - [ 0.0001047000000000, 0.0003769700000000, 0.0001197600000000 ] - [ -0.0001047000000000, 0.0003769700000000, 0.0001197600000000 ] - [ 0.0003837500000000, 0.0003648400000000, 0.0002987800000000 ] - [ -0.0000642500000000, -0.0005603400000000, -0.0000649800000000 ] - [ 0.0002324000000000, -0.0001407700000000, -0.0001374800000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0012012900000000, 0.0322252000000000 ] - [ 0.0000000000000000, -0.0035853100000000, -0.0008651700000000 ] - [ 0.0000000000000000, 0.0003369000000000, -0.0002601400000000 ] - [ 0.0000000000000000, -0.0015953100000000, 0.0027547800000000 ] - [ 0.0000000000000000, -0.1560431200000000, -0.3174619600000000 ] - [ 0.0000000000000000, -0.0017325600000000, 0.0045122900000000 ] - [ 0.0000000000000000, -0.0000796500000000, -0.0000583000000000 ] - [ 0.0000000000000000, 0.0043825100000000, -0.0008006100000000 ] - [ -0.0004191100000000, 0.0000014800000000, 0.0002653100000000 ] - [ 0.0002229200000000, 0.0002621900000000, -0.0004216400000000 ] - [ -0.0003059500000000, -0.0002786100000000, -0.0002289000000000 ] - [ 0.0003199200000000, 0.0002635600000000, 0.0003489500000000 ] - [ -0.0003199200000000, 0.0002635600000000, 0.0003489500000000 ] - [ 0.0003059500000000, -0.0002786100000000, -0.0002289000000000 ] - [ -0.0002229200000000, 0.0002621900000000, -0.0004216400000000 ] - [ 0.0004191100000000, 0.0000014800000000, 0.0002653100000000 ] - [ -0.0001156600000000, -0.0000989900000000, -0.0000474100000000 ] - [ 0.0009366800000000, 0.0015287200000000, -0.0002594300000000 ] - [ -0.0003561800000000, -0.0001969100000000, 0.0002169700000000 ] - [ 0.0003386000000000, 0.0000184900000000, 0.0000491100000000 ] - [ 0.0003581400000000, 0.0002274400000000, 0.0006095400000000 ] - [ -0.0002239200000000, -0.0003873300000000, -0.0002534000000000 ] - [ -0.0016271000000000, -0.0050905300000000, 0.0093754000000000 ] - [ -0.0143101000000000, 0.0181670900000000, 0.0074989700000000 ] - [ 0.0143101000000000, 0.0181670900000000, 0.0074989700000000 ] - [ 0.0016271000000000, -0.0050905300000000, 0.0093754000000000 ] - [ 0.0002239200000000, -0.0003873300000000, -0.0002534000000000 ] - [ -0.0003581400000000, 0.0002274400000000, 0.0006095400000000 ] - [ 0.0001156600000000, -0.0000989900000000, -0.0000474100000000 ] - [ -0.0009366800000000, 0.0015287200000000, -0.0002594300000000 ] - [ 0.0003561800000000, -0.0001969100000000, 0.0002169700000000 ] - [ -0.0003386000000000, 0.0000184900000000, 0.0000491100000000 ] - [ 0.0000000000000000, 0.0002871500000000, -0.0000844100000000 ] - [ 0.0000000000000000, -0.0002410700000000, -0.0001186700000000 ] - [ 0.0000000000000000, 0.0002474000000000, 0.0000136000000000 ] - [ 0.0000000000000000, -0.0002828800000000, 0.0001305700000000 ] - [ 0.0000000000000000, 0.0000167000000000, 0.0003022300000000 ] - [ 0.0000000000000000, -0.0000198900000000, 0.0004084800000000 ] - [ 0.0000000000000000, 0.0000090600000000, -0.0003004900000000 ] - [ 0.0000000000000000, -0.0000305700000000, -0.0003981600000000 ] - [ 0.0004673300000000, 0.0007881200000000, 0.0008590500000000 ] - [ -0.0001654700000000, 0.0000542300000000, -0.0009287800000000 ] - [ 0.0002971700000000, 0.0003917400000000, -0.0003716400000000 ] - [ -0.0011356400000000, -0.0003288300000000, 0.0002462100000000 ] - [ 0.0011356400000000, -0.0003288300000000, 0.0002462100000000 ] - [ -0.0002971700000000, 0.0003917400000000, -0.0003716400000000 ] - [ 0.0001654700000000, 0.0000542300000000, -0.0009287800000000 ] - [ -0.0004673300000000, 0.0007881200000000, 0.0008590500000000 ] - [ 0.0025690400000000, 0.0026245200000000, 0.0023461800000000 ] - [ -0.0006949800000000, -0.0000323000000000, -0.0002581300000000 ] - [ 0.0006218900000000, -0.0000415100000000, 0.0001855900000000 ] - [ -0.0020904100000000, -0.0002053500000000, -0.0012105100000000 ] - [ 0.0001325500000000, 0.0000487100000000, -0.0001459400000000 ] - [ -0.0002386200000000, -0.0000834200000000, -0.0002069200000000 ] - [ -0.0001450100000000, 0.0001014900000000, 0.0001632200000000 ] - [ 0.0002031600000000, -0.0000852100000000, 0.0001326600000000 ] - [ -0.0002031600000000, -0.0000852100000000, 0.0001326600000000 ] - [ 0.0001450100000000, 0.0001014900000000, 0.0001632200000000 ] - [ 0.0002386200000000, -0.0000834200000000, -0.0002069200000000 ] - [ -0.0001325500000000, 0.0000487100000000, -0.0001459400000000 ] - [ -0.0025690400000000, 0.0026245200000000, 0.0023461800000000 ] - [ 0.0006949800000000, -0.0000323000000000, -0.0002581300000000 ] - [ -0.0006218900000000, -0.0000415100000000, 0.0001855900000000 ] - [ 0.0020904100000000, -0.0002053500000000, -0.0012105100000000 ] - [ 0.0000000000000000, 0.1118985000000000, 0.2552454600000000 ] - [ 0.0000000000000000, 0.0080008400000000, -0.0052135300000000 ] - [ 0.0000000000000000, 0.0001103100000000, 0.0000025600000000 ] - [ 0.0000000000000000, -0.0007223900000000, -0.0032564700000000 ] - [ 0.0005374100000000, 0.0001151100000000, -0.0003062100000000 ] - [ -0.0011566300000000, -0.0005633200000000, 0.0001331900000000 ] - [ 0.0011566300000000, -0.0005633200000000, 0.0001331900000000 ] - [ -0.0005374100000000, 0.0001151100000000, -0.0003062100000000 ] - [ 0.0000000000000000, -0.0001142000000000, -0.0000397600000000 ] - [ 0.0000000000000000, 0.0001089700000000, -0.0001287000000000 ] - [ 0.0000000000000000, -0.0000366100000000, 0.0000903900000000 ] - [ 0.0000000000000000, 0.0001886000000000, 0.0000877900000000 ] - [ -0.0021584500000000, -0.0014948900000000, 0.0000369400000000 ] - [ 0.0020875200000000, -0.0006868800000000, 0.0013433200000000 ] - [ -0.0020875200000000, -0.0006868800000000, 0.0013433200000000 ] - [ 0.0021584500000000, -0.0014948900000000, 0.0000369400000000 ] - [ -0.0002894200000000, 0.0000260000000000, -0.0001568200000000 ] - [ 0.0006847000000000, -0.0002513900000000, 0.0016349100000000 ] - [ 0.0002894200000000, 0.0000260000000000, -0.0001568200000000 ] - [ -0.0006847000000000, -0.0002513900000000, 0.0016349100000000 ] - [ 0.0005440800000000, -0.0001263600000000, 0.0009174000000000 ] - [ -0.0000380700000000, -0.0000983000000000, -0.0006165000000000 ] - [ 0.0008823900000000, -0.0012490400000000, -0.0056987200000000 ] - [ 0.0006236500000000, 0.0022210100000000, 0.0057853600000000 ] - [ -0.0006236500000000, 0.0022210100000000, 0.0057853600000000 ] - [ -0.0008823900000000, -0.0012490400000000, -0.0056987200000000 ] - [ 0.0000380700000000, -0.0000983000000000, -0.0006165000000000 ] - [ -0.0005440800000000, -0.0001263600000000, 0.0009174000000000 ] - [ 0.0045220100000000, 0.0032766700000000, -0.0044887800000000 ] - [ 0.0001851100000000, -0.0000135700000000, 0.0002934100000000 ] - [ -0.0045220100000000, 0.0032766700000000, -0.0044887800000000 ] - [ -0.0001851100000000, -0.0000135700000000, 0.0002934100000000 ] - [ 0.0000430600000000, 0.0001602000000000, 0.0000748100000000 ] - [ -0.0002557100000000, -0.0000762100000000, -0.0005682400000000 ] - [ -0.0000527500000000, 0.0001224300000000, -0.0000459200000000 ] - [ 0.0001100300000000, -0.0001625900000000, 0.0003038900000000 ] - [ -0.0001100300000000, -0.0001625900000000, 0.0003038900000000 ] - [ 0.0000527500000000, 0.0001224300000000, -0.0000459200000000 ] - [ 0.0002557100000000, -0.0000762100000000, -0.0005682400000000 ] - [ -0.0000430600000000, 0.0001602000000000, 0.0000748100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0006971500000000, -0.0332597900000000 ] - [ 0.0000000000000000, 0.0030276000000000, 0.0006613600000000 ] - [ 0.0000000000000000, 0.0002022500000000, 0.0004534100000000 ] - [ 0.0000000000000000, 0.0010855600000000, -0.0025831000000000 ] - [ 0.0000000000000000, 0.1660881400000000, 0.3330828300000000 ] - [ 0.0000000000000000, 0.0016947600000000, -0.0038034900000000 ] - [ 0.0000000000000000, 0.0001125500000000, -0.0006319300000000 ] - [ 0.0000000000000000, -0.0044331900000000, 0.0000640400000000 ] - [ 0.0004891400000000, 0.0000695400000000, -0.0003789600000000 ] - [ -0.0002974300000000, -0.0003317600000000, 0.0003081700000000 ] - [ 0.0002281800000000, 0.0003529400000000, 0.0003405300000000 ] - [ -0.0002461600000000, -0.0003338600000000, -0.0002356400000000 ] - [ 0.0002461600000000, -0.0003338600000000, -0.0002356400000000 ] - [ -0.0002281800000000, 0.0003529400000000, 0.0003405300000000 ] - [ 0.0002974300000000, -0.0003317600000000, 0.0003081700000000 ] - [ -0.0004891400000000, 0.0000695400000000, -0.0003789600000000 ] - [ 0.0002048000000000, 0.0000624300000000, -0.0001402300000000 ] - [ -0.0010252200000000, -0.0014881300000000, 0.0000709900000000 ] - [ 0.0002631400000000, 0.0001612100000000, -0.0000302800000000 ] - [ -0.0002480800000000, 0.0000194400000000, 0.0001385800000000 ] - [ 0.0000019700000000, -0.0000618600000000, -0.0009211400000000 ] - [ -0.0001357300000000, 0.0002253700000000, -0.0000475100000000 ] - [ 0.0012177400000000, 0.0052101600000000, -0.0090089700000000 ] - [ 0.0147497400000000, -0.0185388300000000, -0.0070635000000000 ] - [ -0.0147497400000000, -0.0185388300000000, -0.0070635000000000 ] - [ -0.0012177400000000, 0.0052101600000000, -0.0090089700000000 ] - [ 0.0001357300000000, 0.0002253700000000, -0.0000475100000000 ] - [ -0.0000019700000000, -0.0000618600000000, -0.0009211400000000 ] - [ -0.0002048000000000, 0.0000624300000000, -0.0001402300000000 ] - [ 0.0010252200000000, -0.0014881300000000, 0.0000709900000000 ] - [ -0.0002631400000000, 0.0001612100000000, -0.0000302800000000 ] - [ 0.0002480800000000, 0.0000194400000000, 0.0001385800000000 ] - [ 0.0000000000000000, 0.0002529600000000, -0.0001122200000000 ] - [ 0.0000000000000000, -0.0002987200000000, -0.0000784100000000 ] - [ 0.0000000000000000, 0.0002916100000000, 0.0001822200000000 ] - [ 0.0000000000000000, -0.0002543600000000, 0.0000642800000000 ] - [ 0.0000000000000000, 0.0000156700000000, 0.0003895200000000 ] - [ 0.0000000000000000, -0.0000126900000000, 0.0002848600000000 ] - [ 0.0000000000000000, 0.0000224200000000, -0.0003905100000000 ] - [ 0.0000000000000000, -0.0000006700000000, -0.0002932600000000 ] - [ -0.0003914600000000, -0.0007168800000000, -0.0009714200000000 ] - [ 0.0000810100000000, -0.0001318300000000, 0.0008259500000000 ] - [ -0.0003701500000000, -0.0003204600000000, 0.0004848800000000 ] - [ 0.0012147200000000, 0.0002533000000000, -0.0001260100000000 ] - [ -0.0012147200000000, 0.0002533000000000, -0.0001260100000000 ] - [ 0.0003701500000000, -0.0003204600000000, 0.0004848800000000 ] - [ -0.0000810100000000, -0.0001318300000000, 0.0008259500000000 ] - [ 0.0003914600000000, -0.0007168800000000, -0.0009714200000000 ] - [ -0.0024722700000000, -0.0026619800000000, -0.0025435100000000 ] - [ 0.0006044100000000, 0.0000664000000000, 0.0000734900000000 ] - [ -0.0007087900000000, 0.0000029500000000, 0.0000010800000000 ] - [ 0.0021847100000000, 0.0002383000000000, 0.0014229600000000 ] - [ 0.0002250800000000, 0.0001154900000000, -0.0001571800000000 ] - [ -0.0001186600000000, -0.0000794500000000, -0.0000948800000000 ] - [ -0.0002124700000000, 0.0000624800000000, 0.0001398600000000 ] - [ 0.0001555800000000, -0.0000787600000000, 0.0001704500000000 ] - [ -0.0001555800000000, -0.0000787600000000, 0.0001704500000000 ] - [ 0.0002124700000000, 0.0000624800000000, 0.0001398600000000 ] - [ 0.0001186600000000, -0.0000794500000000, -0.0000948800000000 ] - [ -0.0002250800000000, 0.0001154900000000, -0.0001571800000000 ] - [ 0.0024722700000000, -0.0026619800000000, -0.0025435100000000 ] - [ -0.0006044100000000, 0.0000664000000000, 0.0000734900000000 ] - [ 0.0007087900000000, 0.0000029500000000, 0.0000010800000000 ] - [ -0.0021847100000000, 0.0002383000000000, 0.0014229600000000 ] - [ 0.0000000000000000, -0.1214333200000000, -0.2698603200000000 ] - [ 0.0000000000000000, -0.0077167200000000, 0.0050446900000000 ] - [ 0.0000000000000000, -0.0003420800000000, 0.0001343600000000 ] - [ 0.0000000000000000, 0.0009362300000000, 0.0034337400000000 ] - [ -0.0005353100000000, -0.0002213000000000, 0.0003099500000000 ] - [ 0.0011545400000000, 0.0006658800000000, -0.0001334600000000 ] - [ -0.0011545400000000, 0.0006658800000000, -0.0001334600000000 ] - [ 0.0005353100000000, -0.0002213000000000, 0.0003099500000000 ] - [ 0.0000000000000000, -0.0001150700000000, -0.0000972000000000 ] - [ 0.0000000000000000, 0.0001224700000000, -0.0000081800000000 ] - [ 0.0000000000000000, -0.0001930800000000, 0.0000461000000000 ] - [ 0.0000000000000000, 0.0000407600000000, 0.0000505700000000 ] - [ 0.0021588300000000, 0.0013945600000000, -0.0000367500000000 ] - [ -0.0020915500000000, 0.0007981500000000, -0.0013568200000000 ] - [ 0.0020915500000000, 0.0007981500000000, -0.0013568200000000 ] - [ -0.0021588300000000, 0.0013945600000000, -0.0000367500000000 ] - [ -0.0002335300000000, -0.0000262400000000, 0.0001567600000000 ] - [ -0.0001588300000000, 0.0002516300000000, -0.0016333100000000 ] - [ 0.0002335300000000, -0.0000262400000000, 0.0001567600000000 ] - [ 0.0001588300000000, 0.0002516300000000, -0.0016333100000000 ] - [ -0.0003675700000000, 0.0003205100000000, -0.0012562600000000 ] - [ -0.0001445500000000, -0.0000888000000000, 0.0002765200000000 ] - [ -0.0010628100000000, 0.0014316000000000, 0.0060199800000000 ] - [ -0.0005874200000000, -0.0024750700000000, -0.0054334300000000 ] - [ 0.0005874200000000, -0.0024750700000000, -0.0054334300000000 ] - [ 0.0010628100000000, 0.0014316000000000, 0.0060199800000000 ] - [ 0.0001445500000000, -0.0000888000000000, 0.0002765200000000 ] - [ 0.0003675700000000, 0.0003205100000000, -0.0012562600000000 ] - [ -0.0051078100000000, -0.0033173500000000, 0.0044979700000000 ] - [ 0.0003402400000000, 0.0000165100000000, -0.0002916900000000 ] - [ 0.0051078100000000, -0.0033173500000000, 0.0044979700000000 ] - [ -0.0003402400000000, 0.0000165100000000, -0.0002916900000000 ] - [ 0.0001387600000000, 0.0000216300000000, -0.0004142200000000 ] - [ 0.0000764100000000, -0.0001077700000000, 0.0002290500000000 ] - [ -0.0001269600000000, 0.0000635200000000, 0.0003849300000000 ] - [ 0.0000700400000000, -0.0000216400000000, 0.0000362900000000 ] - [ -0.0000700400000000, -0.0000216400000000, 0.0000362900000000 ] - [ 0.0001269600000000, 0.0000635200000000, 0.0003849300000000 ] - [ -0.0000764100000000, -0.0001077700000000, 0.0002290500000000 ] - [ -0.0001387600000000, 0.0000216300000000, -0.0004142200000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003990200000000, 0.0009440200000000, -0.0002936000000000 ] - [ 0.0019057300000000, -0.0008348000000000, -0.0010385600000000 ] - [ 0.0007172700000000, -0.0005820300000000, -0.0006330600000000 ] - [ 0.0003612900000000, -0.0004864500000000, 0.0003229600000000 ] - [ 0.0006443800000000, 0.0003561600000000, -0.0001108200000000 ] - [ 0.0027624800000000, 0.0001324700000000, 0.0004671400000000 ] - [ 0.0007005600000000, -0.0006205300000000, -0.0000125800000000 ] - [ 0.0004919200000000, -0.0001981300000000, -0.0006296200000000 ] - [ -0.1042623700000000, 0.0191278500000000, 0.0148398400000000 ] - [ -0.0052384900000000, -0.0011290000000000, 0.0009808000000000 ] - [ -0.0113579100000000, -0.0015403200000000, -0.0081255500000000 ] - [ -0.0037854400000000, 0.0003107400000000, -0.0003524700000000 ] - [ 0.0009318100000000, -0.0000185200000000, 0.0000547800000000 ] - [ 0.0013679000000000, -0.0000456400000000, 0.0000435700000000 ] - [ 0.0010049600000000, -0.0000421500000000, -0.0000396300000000 ] - [ 0.0014000600000000, 0.0000423300000000, -0.0000721900000000 ] - [ -0.0015780700000000, 0.0249709700000000, 0.0236923300000000 ] - [ -0.0039882300000000, -0.0065625700000000, 0.0049626200000000 ] - [ 0.0072872300000000, -0.0226424900000000, -0.0203599100000000 ] - [ -0.0051045800000000, 0.0022447700000000, -0.0038667600000000 ] - [ 0.0009643500000000, 0.0000495900000000, -0.0001886700000000 ] - [ -0.0006563300000000, -0.0005863800000000, -0.0000349600000000 ] - [ 0.0068405300000000, 0.0018239000000000, -0.0046311700000000 ] - [ 0.0011321300000000, -0.0000462200000000, 0.0002302600000000 ] - [ 0.0000109700000000, 0.0002325300000000, -0.0006772000000000 ] - [ 0.0031199900000000, 0.0008738100000000, 0.0000950400000000 ] - [ 0.0010379600000000, -0.0007102600000000, -0.0001373500000000 ] - [ 0.0007346100000000, -0.0016388600000000, -0.0005359000000000 ] - [ 0.0015682300000000, -0.0002744500000000, 0.0000782600000000 ] - [ 0.0013572600000000, -0.0004851300000000, -0.0000479400000000 ] - [ 0.0015703500000000, 0.0002355800000000, 0.0001342600000000 ] - [ 0.0012622100000000, 0.0005047800000000, 0.0000770200000000 ] - [ 0.0004359500000000, 0.0011371900000000, -0.0008504300000000 ] - [ 0.0002551700000000, -0.0000988700000000, 0.0000957100000000 ] - [ 0.0005548200000000, -0.0008565800000000, -0.0004727900000000 ] - [ 0.0037381500000000, -0.0010570500000000, 0.0016753700000000 ] - [ 0.0008339300000000, 0.0006453700000000, 0.0007787300000000 ] - [ 0.0004354200000000, 0.0001713900000000, 0.0000864400000000 ] - [ 0.0007814200000000, -0.0003591900000000, -0.0006135800000000 ] - [ 0.0014280300000000, 0.0004953200000000, 0.0008230000000000 ] - [ 0.0008661600000000, 0.0000262300000000, -0.0000304100000000 ] - [ 0.0009540200000000, -0.0001125300000000, -0.0000480000000000 ] - [ 0.0007884800000000, 0.0000547900000000, 0.0000690700000000 ] - [ 0.0010333700000000, 0.0000389600000000, 0.0000714900000000 ] - [ -0.0044054700000000, 0.0023951100000000, 0.0006449400000000 ] - [ -0.0012964000000000, 0.0001492300000000, 0.0001399800000000 ] - [ -0.0013260300000000, 0.0002304900000000, -0.0001325200000000 ] - [ -0.0013601700000000, -0.0001384700000000, -0.0001040400000000 ] - [ 0.0011093200000000, 0.0005017800000000, -0.0000593000000000 ] - [ 0.0009629400000000, 0.0002897600000000, -0.0000684200000000 ] - [ 0.0010091200000000, -0.0005271200000000, 0.0001307200000000 ] - [ 0.0010396200000000, -0.0002634100000000, 0.0001091700000000 ] - [ 0.0053236700000000, -0.0007907600000000, 0.0047415000000000 ] - [ 0.0009929800000000, -0.0001298900000000, -0.0001979000000000 ] - [ 0.0005325200000000, 0.0001670300000000, 0.0001367500000000 ] - [ -0.0004913100000000, 0.0004909100000000, 0.0001690200000000 ] - [ 0.0006488500000000, 0.0005880200000000, 0.0001620200000000 ] - [ 0.0009545700000000, 0.0016386600000000, -0.0004760000000000 ] - [ 0.0018763400000000, -0.0016794700000000, -0.0018604400000000 ] - [ 0.0023166000000000, -0.0009861300000000, 0.0002611200000000 ] - [ -0.0016177700000000, 0.0010275000000000, -0.0000390500000000 ] - [ -0.0015394700000000, 0.0006988300000000, 0.0001419600000000 ] - [ -0.0016141900000000, -0.0012288900000000, 0.0003395700000000 ] - [ -0.0009528200000000, -0.0003007200000000, 0.0000294200000000 ] - [ -0.0014151200000000, -0.0007590200000000, 0.0002353300000000 ] - [ -0.0062360300000000, 0.0022025000000000, 0.0003190500000000 ] - [ -0.0003398100000000, 0.0015784900000000, 0.0002550100000000 ] - [ -0.0015703700000000, 0.0006566400000000, 0.0000088200000000 ] - [ 0.0655801700000000, -0.0198999100000000, -0.0272800800000000 ] - [ 0.0114726600000000, 0.0010079100000000, -0.0005040000000000 ] - [ -0.0023279300000000, 0.0000562900000000, 0.0000032500000000 ] - [ -0.0026993300000000, 0.0000173700000000, 0.0000296000000000 ] - [ -0.0001681900000000, -0.0019582800000000, 0.0002386600000000 ] - [ -0.0014018900000000, -0.0004714300000000, -0.0002476200000000 ] - [ -0.0026144300000000, 0.0013176300000000, 0.0004139500000000 ] - [ -0.0048128500000000, 0.0002261500000000, -0.0022111800000000 ] - [ -0.0019278900000000, -0.0000594900000000, -0.0000167300000000 ] - [ -0.0017670700000000, 0.0000503700000000, -0.0000534900000000 ] - [ 0.0016098400000000, -0.0002791600000000, -0.0008294800000000 ] - [ 0.0033931300000000, 0.0000587200000000, 0.0002255200000000 ] - [ 0.0002727300000000, -0.0037081500000000, 0.0030654000000000 ] - [ -0.0008248000000000, -0.0003699900000000, 0.0036007300000000 ] - [ -0.0021903900000000, -0.0007724100000000, 0.0004919400000000 ] - [ -0.0022673000000000, 0.0004599400000000, 0.0002762200000000 ] - [ 0.0012454300000000, 0.0004959400000000, 0.0000753600000000 ] - [ -0.0014146300000000, 0.0000680900000000, -0.0001914000000000 ] - [ -0.0024302900000000, 0.0000755300000000, -0.0003490500000000 ] - [ 0.0017232700000000, -0.0021033100000000, 0.0020668500000000 ] - [ -0.0018398900000000, -0.0005435700000000, 0.0006092000000000 ] - [ 0.0320685700000000, 0.0051641000000000, 0.0154904700000000 ] - [ 0.0008709600000000, 0.0037528700000000, -0.0029070600000000 ] - [ -0.0011759400000000, 0.0001979900000000, -0.0002144700000000 ] - [ -0.0014504700000000, -0.0003375500000000, -0.0000638200000000 ] - [ -0.0009084300000000, 0.0003838000000000, -0.0000188000000000 ] - [ 0.0011440400000000, -0.0008860900000000, -0.0002932200000000 ] - [ 0.0009901100000000, 0.0006137400000000, -0.0004338900000000 ] - [ -0.0019127900000000, -0.0000072900000000, -0.0004743400000000 ] - [ 0.0034477400000000, 0.0020240200000000, 0.0011637400000000 ] - [ 0.0012301200000000, -0.0003443000000000, 0.0004708000000000 ] - [ -0.0011960900000000, -0.0002862600000000, 0.0001412600000000 ] - [ 0.0008598400000000, -0.0041292600000000, -0.0024469700000000 ] - [ -0.0009795900000000, -0.0000230200000000, 0.0001102800000000 ] - [ -0.0017210100000000, 0.0004144500000000, 0.0001600600000000 ] - [ 0.0038143100000000, 0.0004928900000000, -0.0007599300000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004011000000000, -0.0004066500000000, 0.0000997000000000 ] - [ -0.0019099200000000, 0.0002818400000000, 0.0008312000000000 ] - [ -0.0007187100000000, 0.0011204700000000, 0.0008256000000000 ] - [ -0.0003626300000000, -0.0000515800000000, -0.0001271000000000 ] - [ -0.0006495400000000, -0.0003289400000000, 0.0007979100000000 ] - [ -0.0027398200000000, -0.0001607900000000, 0.0002212800000000 ] - [ -0.0007044700000000, 0.0006502900000000, -0.0006800600000000 ] - [ -0.0004937700000000, 0.0001686100000000, -0.0000634200000000 ] - [ 0.1034868600000000, -0.0195672200000000, -0.0166472400000000 ] - [ 0.0051608100000000, 0.0010495900000000, -0.0010800800000000 ] - [ 0.0111699900000000, 0.0016691700000000, 0.0083839400000000 ] - [ 0.0038657700000000, -0.0003786900000000, 0.0004559300000000 ] - [ -0.0010058700000000, -0.0000552300000000, 0.0000552200000000 ] - [ -0.0012949900000000, 0.0001164300000000, 0.0000681900000000 ] - [ -0.0009316100000000, -0.0000309700000000, -0.0000706100000000 ] - [ -0.0014763000000000, 0.0000284200000000, -0.0000400800000000 ] - [ 0.0017970100000000, -0.0251126100000000, -0.0239470800000000 ] - [ 0.0038946900000000, 0.0065548000000000, -0.0050943500000000 ] - [ -0.0072913400000000, 0.0222709600000000, 0.0203711300000000 ] - [ 0.0052228300000000, -0.0022155500000000, 0.0040991600000000 ] - [ -0.0006073300000000, 0.0001140100000000, -0.0001138500000000 ] - [ 0.0002946800000000, 0.0004233900000000, -0.0002689900000000 ] - [ -0.0071326500000000, -0.0016218800000000, 0.0048626800000000 ] - [ -0.0007789800000000, -0.0001164300000000, 0.0000739300000000 ] - [ -0.0003832100000000, -0.0004187600000000, 0.0009457000000000 ] - [ -0.0027545500000000, -0.0007101900000000, 0.0002048500000000 ] - [ -0.0006807300000000, 0.0005477800000000, -0.0001647900000000 ] - [ -0.0010962600000000, 0.0018052800000000, 0.0002328100000000 ] - [ -0.0016611000000000, 0.0002352900000000, -0.0002679100000000 ] - [ -0.0012680100000000, 0.0005217400000000, -0.0001380200000000 ] - [ -0.0014836800000000, -0.0002755200000000, 0.0000524100000000 ] - [ -0.0013536600000000, -0.0004693900000000, 0.0001103900000000 ] - [ -0.0004242700000000, -0.0005954100000000, 0.0006502200000000 ] - [ -0.0002528100000000, -0.0004362400000000, -0.0002887900000000 ] - [ -0.0005570000000000, 0.0014018100000000, 0.0006713700000000 ] - [ -0.0037862200000000, 0.0005271400000000, -0.0015125600000000 ] - [ -0.0008270900000000, -0.0006140700000000, -0.0000806200000000 ] - [ -0.0004314900000000, -0.0001991200000000, 0.0006063400000000 ] - [ -0.0007821000000000, 0.0003917300000000, -0.0000787100000000 ] - [ -0.0014247900000000, -0.0005344800000000, -0.0015264800000000 ] - [ -0.0007930300000000, 0.0000479500000000, -0.0000780800000000 ] - [ -0.0010297400000000, 0.0000415900000000, -0.0000633900000000 ] - [ -0.0008636200000000, 0.0000172200000000, 0.0000436400000000 ] - [ -0.0009605400000000, -0.0001100900000000, 0.0000404400000000 ] - [ 0.0043375100000000, -0.0024429400000000, -0.0005278000000000 ] - [ 0.0013713800000000, -0.0000738100000000, -0.0000291900000000 ] - [ 0.0014045700000000, -0.0003123100000000, 0.0000319100000000 ] - [ 0.0012865500000000, 0.0002150600000000, -0.0000056600000000 ] - [ -0.0010199700000000, -0.0005382400000000, -0.0001281200000000 ] - [ -0.0010529700000000, -0.0002510600000000, -0.0001189900000000 ] - [ -0.0010999000000000, 0.0004917500000000, 0.0000558200000000 ] - [ -0.0009520100000000, 0.0003023300000000, 0.0000785200000000 ] - [ -0.0050108500000000, 0.0009764900000000, -0.0051151200000000 ] - [ -0.0013569000000000, -0.0000335400000000, -0.0001043200000000 ] - [ -0.0008872200000000, -0.0000039400000000, 0.0001651800000000 ] - [ 0.0008539600000000, -0.0006544200000000, 0.0001363800000000 ] - [ -0.0010052400000000, -0.0007491900000000, 0.0001421100000000 ] - [ -0.0005861700000000, -0.0014641600000000, 0.0007765300000000 ] - [ -0.0015361200000000, 0.0015276000000000, 0.0015836900000000 ] - [ -0.0026839200000000, 0.0011563300000000, -0.0005699400000000 ] - [ 0.0015283300000000, -0.0010636200000000, -0.0001501800000000 ] - [ 0.0016293300000000, -0.0006590700000000, -0.0003241700000000 ] - [ 0.0017042900000000, 0.0011973000000000, -0.0001544200000000 ] - [ 0.0008663600000000, 0.0003428400000000, 0.0001647800000000 ] - [ 0.0014327400000000, 0.0005389000000000, -0.0003747800000000 ] - [ 0.0062205600000000, -0.0019489300000000, -0.0004425500000000 ] - [ 0.0003437000000000, -0.0018093500000000, -0.0001181400000000 ] - [ 0.0015777200000000, -0.0004307400000000, 0.0001301900000000 ] - [ -0.0660962800000000, 0.0203151900000000, 0.0280054000000000 ] - [ -0.0114789600000000, -0.0008869100000000, 0.0005129800000000 ] - [ 0.0023305400000000, 0.0000506700000000, -0.0000033500000000 ] - [ 0.0027032200000000, -0.0001201500000000, -0.0000285000000000 ] - [ 0.0001655000000000, 0.0017280600000000, -0.0003844100000000 ] - [ 0.0013889900000000, 0.0006935700000000, 0.0001078300000000 ] - [ 0.0026270200000000, -0.0015570500000000, -0.0002790800000000 ] - [ 0.0048177100000000, 0.0000002400000000, 0.0023790900000000 ] - [ 0.0019298600000000, -0.0000473100000000, 0.0000164400000000 ] - [ 0.0017690800000000, 0.0000520300000000, 0.0000530800000000 ] - [ -0.0016096900000000, 0.0003819900000000, 0.0008128500000000 ] - [ -0.0033981700000000, -0.0001699400000000, -0.0002243500000000 ] - [ -0.0010078000000000, 0.0035846100000000, -0.0029579700000000 ] - [ 0.0013802300000000, 0.0003470500000000, -0.0036180400000000 ] - [ 0.0027194300000000, 0.0007816100000000, -0.0004964700000000 ] - [ 0.0017481500000000, -0.0004593200000000, -0.0002754000000000 ] - [ -0.0010636500000000, -0.0003147100000000, -0.0004140800000000 ] - [ 0.0012382500000000, -0.0002525400000000, -0.0001492900000000 ] - [ 0.0022495700000000, 0.0001085600000000, 0.0006842700000000 ] - [ -0.0015229500000000, 0.0019421300000000, -0.0017170300000000 ] - [ 0.0016624900000000, 0.0003578600000000, -0.0002677800000000 ] - [ -0.0304022600000000, -0.0046189600000000, -0.0140945400000000 ] - [ -0.0006833700000000, -0.0039512900000000, 0.0025705800000000 ] - [ 0.0009986900000000, -0.0000136900000000, -0.0001254500000000 ] - [ 0.0009290600000000, 0.0003365400000000, 0.0000634700000000 ] - [ 0.0014328000000000, -0.0003881700000000, 0.0000185100000000 ] - [ -0.0006216800000000, 0.0008808000000000, 0.0002931100000000 ] - [ -0.0015182900000000, -0.0006185400000000, 0.0004345700000000 ] - [ 0.0020949900000000, 0.0001942500000000, 0.0001361000000000 ] - [ -0.0036657900000000, -0.0020951700000000, -0.0014852500000000 ] - [ -0.0014119200000000, 0.0005224500000000, -0.0001305200000000 ] - [ 0.0013724300000000, 0.0001029100000000, 0.0002001800000000 ] - [ -0.0010444100000000, 0.0039096900000000, 0.0027652300000000 ] - [ 0.0011569600000000, 0.0002070500000000, 0.0002297900000000 ] - [ 0.0019048000000000, -0.0006024500000000, -0.0005001000000000 ] - [ -0.0040399500000000, -0.0002900300000000, 0.0003945800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006817200000000, 0.0003931300000000, -0.0000823400000000 ] - [ -0.0008570100000000, -0.0028602900000000, -0.0014785600000000 ] - [ -0.0006574000000000, 0.0005556800000000, 0.0006085100000000 ] - [ -0.0001249600000000, 0.0007681400000000, -0.0006107700000000 ] - [ 0.0007268400000000, 0.0002059400000000, 0.0003119500000000 ] - [ 0.0004964000000000, -0.0009967500000000, 0.0002546800000000 ] - [ -0.0007540200000000, 0.0001981000000000, -0.0007029900000000 ] - [ -0.0003075500000000, 0.0006511000000000, -0.0000474600000000 ] - [ 0.0191842100000000, -0.1629551400000000, -0.1466586100000000 ] - [ -0.0011208100000000, 0.0003116500000000, 0.0017845800000000 ] - [ 0.0015519900000000, -0.0106617300000000, -0.0067318100000000 ] - [ -0.0003050500000000, 0.0015387200000000, -0.0022178600000000 ] - [ -0.0000183700000000, -0.0001424600000000, 0.0000144600000000 ] - [ -0.0000448500000000, -0.0002892000000000, 0.0001407800000000 ] - [ 0.0000413500000000, -0.0001354000000000, -0.0000076200000000 ] - [ -0.0000444600000000, -0.0003276100000000, -0.0001579300000000 ] - [ 0.0132142700000000, 0.0186399500000000, 0.0280265600000000 ] - [ -0.0016632500000000, -0.0027150400000000, -0.0003930500000000 ] - [ -0.0187127100000000, 0.0115453900000000, 0.0211842600000000 ] - [ -0.0002699600000000, -0.0014337700000000, -0.0013777800000000 ] - [ -0.0001523100000000, 0.0004084600000000, -0.0001614400000000 ] - [ -0.0004714000000000, 0.0006476000000000, -0.0003929900000000 ] - [ 0.0046529800000000, -0.0008686500000000, -0.0025965200000000 ] - [ 0.0007989700000000, -0.0004812800000000, 0.0001546300000000 ] - [ 0.0011094900000000, -0.0004054800000000, 0.0005823800000000 ] - [ 0.0009882300000000, -0.0005302800000000, -0.0000199000000000 ] - [ -0.0003549400000000, 0.0004732700000000, -0.0001810800000000 ] - [ -0.0015624700000000, 0.0022260600000000, 0.0000919100000000 ] - [ 0.0001037400000000, -0.0003554900000000, -0.0001127700000000 ] - [ 0.0000128000000000, -0.0002621900000000, 0.0000086300000000 ] - [ -0.0001367300000000, -0.0003173900000000, 0.0000763500000000 ] - [ -0.0000323500000000, -0.0003407200000000, -0.0000066900000000 ] - [ 0.0007031300000000, 0.0004530600000000, -0.0003075700000000 ] - [ 0.0000772800000000, 0.0009901600000000, 0.0006987000000000 ] - [ -0.0008197500000000, 0.0009899700000000, 0.0006042400000000 ] - [ 0.0006418300000000, -0.0029683600000000, 0.0016043000000000 ] - [ 0.0013915600000000, 0.0003470800000000, 0.0010973600000000 ] - [ 0.0004338000000000, 0.0008726000000000, 0.0000502800000000 ] - [ -0.0014013800000000, 0.0001371400000000, -0.0000303900000000 ] - [ -0.0007297300000000, -0.0020741500000000, -0.0006384000000000 ] - [ 0.0000249100000000, 0.0003216500000000, 0.0000359200000000 ] - [ -0.0001145400000000, 0.0000902700000000, -0.0000842300000000 ] - [ -0.0000562600000000, 0.0003375300000000, -0.0000385400000000 ] - [ -0.0000385300000000, 0.0000861200000000, 0.0001026800000000 ] - [ 0.0024159300000000, 0.0117497200000000, 0.0099798900000000 ] - [ 0.0001500400000000, 0.0023206500000000, -0.0006466700000000 ] - [ -0.0002347400000000, -0.0001195000000000, 0.0017203900000000 ] - [ 0.0001420100000000, 0.0022242800000000, 0.0004541400000000 ] - [ 0.0001110000000000, 0.0002540300000000, -0.0000555000000000 ] - [ -0.0001210400000000, 0.0003625700000000, -0.0001768300000000 ] - [ -0.0002220200000000, 0.0003352700000000, 0.0000311500000000 ] - [ -0.0000051400000000, 0.0003266300000000, 0.0001733100000000 ] - [ -0.0067796300000000, -0.0028334000000000, -0.0050482400000000 ] - [ -0.0013294400000000, -0.0006427900000000, -0.0000555100000000 ] - [ 0.0001871400000000, 0.0004756500000000, 0.0001444200000000 ] - [ 0.0004967700000000, 0.0007191300000000, 0.0004035500000000 ] - [ 0.0005233800000000, 0.0006728600000000, 0.0003509200000000 ] - [ 0.0018495300000000, 0.0025099500000000, -0.0005449400000000 ] - [ -0.0023807300000000, -0.0002726100000000, 0.0022807600000000 ] - [ -0.0012241300000000, -0.0006502300000000, 0.0000879400000000 ] - [ -0.0000768600000000, 0.0015919500000000, -0.0003632500000000 ] - [ -0.0016555600000000, 0.0023864100000000, 0.0012262300000000 ] - [ 0.0007653300000000, 0.0029972800000000, -0.0009063500000000 ] - [ 0.0016764500000000, 0.0031641800000000, 0.0023390200000000 ] - [ -0.0014972900000000, -0.0002089700000000, -0.0000472400000000 ] - [ -0.0029884800000000, 0.0046922100000000, 0.0013528700000000 ] - [ 0.0004183900000000, -0.0009549000000000, -0.0000174700000000 ] - [ 0.0016830900000000, -0.0016773400000000, 0.0004891800000000 ] - [ -0.0208429100000000, 0.1258128200000000, 0.1042170500000000 ] - [ 0.0017998400000000, 0.0031315800000000, 0.0010666100000000 ] - [ 0.0000238800000000, 0.0003085700000000, -0.0000085500000000 ] - [ 0.0000267100000000, 0.0005865000000000, 0.0000252400000000 ] - [ -0.0006234300000000, -0.0012031600000000, -0.0006325800000000 ] - [ -0.0019085700000000, -0.0021100600000000, -0.0006657600000000 ] - [ 0.0028018900000000, -0.0007868600000000, -0.0003946200000000 ] - [ 0.0045309000000000, 0.0060410700000000, -0.0021396800000000 ] - [ 0.0000991500000000, -0.0006001300000000, 0.0000057400000000 ] - [ 0.0001037200000000, -0.0002330200000000, -0.0000231000000000 ] - [ 0.0019196700000000, -0.0048544300000000, -0.0075194000000000 ] - [ -0.0012732300000000, -0.0041334700000000, 0.0003838300000000 ] - [ -0.0007166900000000, 0.0054287100000000, 0.0035062300000000 ] - [ 0.0027649400000000, 0.0027404800000000, -0.0047873300000000 ] - [ -0.0003270100000000, 0.0005979200000000, -0.0000702800000000 ] - [ 0.0003182600000000, 0.0004193200000000, 0.0000326300000000 ] - [ -0.0001022400000000, -0.0025084000000000, -0.0006858100000000 ] - [ 0.0003452100000000, -0.0001356800000000, -0.0003049300000000 ] - [ -0.0003364200000000, 0.0004905300000000, 0.0001482100000000 ] - [ -0.0007388500000000, 0.0001839000000000, 0.0012680500000000 ] - [ -0.0004162300000000, -0.0000471300000000, 0.0000591500000000 ] - [ 0.0009624700000000, 0.0053173800000000, 0.0019991100000000 ] - [ 0.0021807700000000, -0.0045207800000000, 0.0022224400000000 ] - [ 0.0001615900000000, -0.0003142400000000, -0.0001427100000000 ] - [ -0.0004930000000000, -0.0005454000000000, 0.0001709100000000 ] - [ 0.0006394900000000, -0.0007026200000000, -0.0001928500000000 ] - [ -0.0016341200000000, -0.0022145700000000, 0.0006566300000000 ] - [ 0.0005315300000000, -0.0014893600000000, -0.0000797300000000 ] - [ 0.0005249500000000, 0.0005993200000000, -0.0002283000000000 ] - [ 0.0041653600000000, -0.0013767100000000, -0.0009044100000000 ] - [ 0.0000878100000000, -0.0027831600000000, 0.0005047800000000 ] - [ -0.0005357000000000, -0.0001640700000000, 0.0003818500000000 ] - [ -0.0017275700000000, -0.0063988000000000, -0.0028913000000000 ] - [ -0.0001990900000000, -0.0003958100000000, 0.0001167800000000 ] - [ 0.0008116300000000, -0.0000530000000000, 0.0000358600000000 ] - [ -0.0009134100000000, 0.0044223500000000, -0.0006973700000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006806300000000, 0.0001424900000000, -0.0001130500000000 ] - [ 0.0008581600000000, 0.0023250700000000, 0.0012837000000000 ] - [ 0.0006567700000000, -0.0000153400000000, -0.0004167000000000 ] - [ 0.0001259100000000, -0.0013070100000000, 0.0008072300000000 ] - [ -0.0007267100000000, -0.0001767400000000, 0.0003806700000000 ] - [ -0.0005041900000000, 0.0009641700000000, 0.0004406500000000 ] - [ 0.0007521600000000, -0.0001656000000000, 0.0000109100000000 ] - [ 0.0003080900000000, -0.0006813300000000, -0.0006442500000000 ] - [ -0.0195420900000000, 0.1648830700000000, 0.1519061300000000 ] - [ 0.0010566200000000, -0.0003715000000000, -0.0019049000000000 ] - [ -0.0016584100000000, 0.0107847000000000, 0.0070566900000000 ] - [ 0.0003856800000000, -0.0016203400000000, 0.0023487000000000 ] - [ -0.0000561800000000, 0.0000703200000000, 0.0000951900000000 ] - [ 0.0001178600000000, 0.0003602500000000, -0.0000282800000000 ] - [ 0.0000312700000000, 0.0000638300000000, -0.0001030600000000 ] - [ -0.0000310600000000, 0.0003990100000000, 0.0000463900000000 ] - [ -0.0134240300000000, -0.0189377900000000, -0.0287182800000000 ] - [ 0.0015890900000000, 0.0027828300000000, 0.0002011100000000 ] - [ 0.0189404300000000, -0.0116661600000000, -0.0212737900000000 ] - [ 0.0003708600000000, 0.0014826200000000, 0.0015671300000000 ] - [ 0.0005111500000000, -0.0002436900000000, -0.0001410900000000 ] - [ 0.0001144600000000, -0.0008079500000000, 0.0000886800000000 ] - [ -0.0050176800000000, 0.0010271300000000, 0.0028982300000000 ] - [ -0.0004422500000000, 0.0003166000000000, 0.0001483000000000 ] - [ -0.0014616600000000, 0.0002396900000000, -0.0002678200000000 ] - [ -0.0006343900000000, 0.0006913100000000, 0.0003250400000000 ] - [ 0.0007131400000000, -0.0006359700000000, -0.0001217900000000 ] - [ 0.0012019700000000, -0.0020595100000000, -0.0003936800000000 ] - [ -0.0001949000000000, 0.0003195300000000, -0.0000741700000000 ] - [ 0.0000752700000000, 0.0003003400000000, -0.0001958700000000 ] - [ 0.0002234900000000, 0.0002796100000000, 0.0001109400000000 ] - [ -0.0000587200000000, 0.0003775300000000, 0.0001935200000000 ] - [ -0.0006982400000000, 0.0000918200000000, 0.0001047700000000 ] - [ -0.0000794500000000, -0.0015289400000000, -0.0008946600000000 ] - [ 0.0008165600000000, -0.0004497200000000, -0.0004074800000000 ] - [ -0.0006416700000000, 0.0024264300000000, -0.0014054200000000 ] - [ -0.0013975600000000, -0.0003166600000000, -0.0004094400000000 ] - [ -0.0004359000000000, -0.0009037200000000, 0.0006434700000000 ] - [ 0.0014009400000000, -0.0001068200000000, -0.0006631100000000 ] - [ 0.0007258900000000, 0.0020389600000000, -0.0000565200000000 ] - [ 0.0000474300000000, -0.0002484500000000, -0.0001446400000000 ] - [ 0.0000390900000000, -0.0001631900000000, -0.0000261600000000 ] - [ -0.0000193400000000, -0.0002666600000000, 0.0001514400000000 ] - [ 0.0001110500000000, -0.0001592700000000, 0.0000080800000000 ] - [ -0.0024231200000000, -0.0116615300000000, -0.0097372800000000 ] - [ -0.0000723400000000, -0.0022438300000000, 0.0007551800000000 ] - [ 0.0003083100000000, 0.0000341700000000, -0.0018134900000000 ] - [ -0.0002120600000000, -0.0021461100000000, -0.0005634300000000 ] - [ -0.0000227300000000, -0.0002929700000000, -0.0001321400000000 ] - [ 0.0000300600000000, -0.0003264400000000, -0.0000104600000000 ] - [ 0.0001311600000000, -0.0003727600000000, 0.0001558100000000 ] - [ 0.0000932100000000, -0.0002894900000000, 0.0000143700000000 ] - [ 0.0071149000000000, 0.0029723800000000, 0.0047043300000000 ] - [ 0.0009650100000000, 0.0004764600000000, -0.0002482600000000 ] - [ -0.0005470400000000, -0.0003108100000000, 0.0001580800000000 ] - [ -0.0001388400000000, -0.0008807100000000, -0.0001007100000000 ] - [ -0.0008833800000000, -0.0008366800000000, -0.0000499700000000 ] - [ -0.0014921300000000, -0.0023463600000000, 0.0008521500000000 ] - [ 0.0027207000000000, 0.0001060100000000, -0.0025592100000000 ] - [ 0.0008663000000000, 0.0008122700000000, -0.0003899300000000 ] - [ -0.0000057500000000, -0.0016289400000000, 0.0001716700000000 ] - [ 0.0017363600000000, -0.0023414400000000, -0.0014028500000000 ] - [ -0.0006768100000000, -0.0030165300000000, 0.0010868600000000 ] - [ -0.0017548200000000, -0.0031111400000000, -0.0021371400000000 ] - [ 0.0014990400000000, -0.0000158800000000, -0.0000907100000000 ] - [ 0.0030032400000000, -0.0044677000000000, -0.0014956800000000 ] - [ -0.0004176200000000, 0.0007198500000000, 0.0001552100000000 ] - [ -0.0016812500000000, 0.0019039300000000, -0.0003503900000000 ] - [ 0.0217411700000000, -0.1277461100000000, -0.1091795000000000 ] - [ -0.0018200300000000, -0.0030719600000000, -0.0010655800000000 ] - [ -0.0000206900000000, -0.0002047500000000, 0.0000086700000000 ] - [ -0.0000239900000000, -0.0006918900000000, -0.0000255000000000 ] - [ 0.0006248900000000, 0.0009697800000000, 0.0005034400000000 ] - [ 0.0019114600000000, 0.0023373600000000, 0.0005274700000000 ] - [ -0.0027918000000000, 0.0005546900000000, 0.0005316800000000 ] - [ -0.0045317200000000, -0.0058122100000000, 0.0022676100000000 ] - [ -0.0000963500000000, 0.0004950800000000, -0.0000061000000000 ] - [ -0.0001011200000000, 0.0003386700000000, 0.0000228600000000 ] - [ -0.0019102200000000, 0.0049422900000000, 0.0074779100000000 ] - [ 0.0012598900000000, 0.0040160300000000, -0.0003815300000000 ] - [ 0.0000237100000000, -0.0055168200000000, -0.0034650000000000 ] - [ -0.0022125500000000, -0.0027672500000000, 0.0047951100000000 ] - [ 0.0008498200000000, -0.0005985900000000, 0.0000710200000000 ] - [ -0.0008389500000000, -0.0004213000000000, -0.0000329400000000 ] - [ 0.0002788600000000, 0.0026867600000000, 0.0003463600000000 ] - [ -0.0005226500000000, -0.0000514200000000, -0.0000356100000000 ] - [ 0.0001614200000000, -0.0003046200000000, 0.0001925700000000 ] - [ 0.0009197800000000, -0.0003410500000000, -0.0009236100000000 ] - [ 0.0002394700000000, -0.0001360300000000, 0.0002789800000000 ] - [ -0.0008843200000000, -0.0051862700000000, -0.0016870600000000 ] - [ -0.0020041200000000, 0.0043264500000000, -0.0025591100000000 ] - [ -0.0003401300000000, 0.0004983400000000, -0.0001969800000000 ] - [ -0.0000295800000000, 0.0005465700000000, -0.0001707900000000 ] - [ -0.0001130900000000, 0.0007023300000000, 0.0001926000000000 ] - [ 0.0021441500000000, 0.0022090600000000, -0.0006542200000000 ] - [ -0.0010519400000000, 0.0014898100000000, 0.0000813600000000 ] - [ -0.0003434200000000, -0.0004138100000000, -0.0001123300000000 ] - [ -0.0045626800000000, 0.0014905000000000, 0.0005933700000000 ] - [ -0.0002659100000000, 0.0029612300000000, -0.0001661200000000 ] - [ 0.0007178100000000, -0.0000215700000000, -0.0000417300000000 ] - [ 0.0015413400000000, 0.0062284700000000, 0.0032373300000000 ] - [ 0.0003801700000000, 0.0005798400000000, 0.0002229100000000 ] - [ -0.0006294100000000, -0.0001304700000000, -0.0003734800000000 ] - [ 0.0006920500000000, -0.0042278400000000, 0.0003411400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003993000000000, 0.0003704900000000, -0.0001134100000000 ] - [ -0.0010252700000000, -0.0014856400000000, -0.0009175900000000 ] - [ 0.0002583500000000, 0.0002065700000000, 0.0004182700000000 ] - [ -0.0001449800000000, 0.0001865300000000, -0.0003011500000000 ] - [ 0.0003518700000000, 0.0003165100000000, 0.0006706000000000 ] - [ 0.0005670900000000, 0.0000550300000000, -0.0005276800000000 ] - [ -0.0002236700000000, 0.0000503200000000, -0.0007745300000000 ] - [ -0.0002465900000000, 0.0003231200000000, -0.0000535800000000 ] - [ 0.0142635400000000, -0.1450141800000000, -0.2642325100000000 ] - [ -0.0010629800000000, -0.0018835300000000, 0.0043199900000000 ] - [ -0.0081732200000000, 0.0068686800000000, 0.0353262000000000 ] - [ 0.0004423400000000, -0.0023255600000000, -0.0004116500000000 ] - [ -0.0000368800000000, -0.0000750200000000, 0.0000363000000000 ] - [ 0.0000490300000000, -0.0000493400000000, 0.0000777700000000 ] - [ 0.0000518700000000, -0.0000820300000000, -0.0000071300000000 ] - [ -0.0000211000000000, -0.0000666900000000, -0.0001646000000000 ] - [ 0.0117220400000000, 0.0249344100000000, 0.0104174300000000 ] - [ 0.0010066300000000, -0.0073683100000000, 0.0088723900000000 ] - [ -0.0083673600000000, 0.0113219500000000, 0.0012235400000000 ] - [ 0.0004250000000000, -0.0026161300000000, 0.0073264600000000 ] - [ -0.0000472500000000, 0.0002033600000000, -0.0001619100000000 ] - [ 0.0000989100000000, 0.0000657100000000, -0.0002253000000000 ] - [ 0.0003151500000000, 0.0003280000000000, -0.0036133700000000 ] - [ 0.0005678700000000, -0.0002055900000000, 0.0002211100000000 ] - [ 0.0009198600000000, 0.0002066400000000, 0.0011148900000000 ] - [ 0.0001631600000000, -0.0000322100000000, -0.0002034600000000 ] - [ 0.0001456000000000, 0.0000759800000000, -0.0002150600000000 ] - [ -0.0011225500000000, 0.0014191700000000, 0.0001407400000000 ] - [ -0.0000030600000000, -0.0001165000000000, -0.0001674500000000 ] - [ 0.0000757800000000, -0.0000892100000000, -0.0000449900000000 ] - [ -0.0000400400000000, -0.0000969100000000, 0.0000261500000000 ] - [ -0.0000540500000000, -0.0000730800000000, 0.0001431700000000 ] - [ -0.0001049700000000, 0.0000287500000000, -0.0000138700000000 ] - [ 0.0001745300000000, 0.0002513700000000, 0.0003310000000000 ] - [ -0.0005862900000000, 0.0010173800000000, 0.0008689500000000 ] - [ -0.0003659600000000, -0.0000487600000000, -0.0014495700000000 ] - [ 0.0006531900000000, 0.0002523600000000, 0.0012616600000000 ] - [ 0.0003870100000000, 0.0004425200000000, -0.0000176500000000 ] - [ -0.0006448400000000, 0.0002405100000000, -0.0006328700000000 ] - [ 0.0007435100000000, -0.0003265800000000, -0.0001555000000000 ] - [ 0.0000600600000000, 0.0001255800000000, -0.0000452400000000 ] - [ -0.0000445300000000, -0.0000069500000000, -0.0000319500000000 ] - [ -0.0000244000000000, 0.0001292300000000, 0.0000462200000000 ] - [ 0.0000210400000000, 0.0000111400000000, 0.0000563500000000 ] - [ 0.0005596100000000, 0.0098431200000000, 0.0055031100000000 ] - [ -0.0000479600000000, 0.0007334500000000, 0.0000472300000000 ] - [ -0.0000457700000000, -0.0017930500000000, 0.0027202000000000 ] - [ 0.0000124200000000, 0.0005423700000000, -0.0004099300000000 ] - [ 0.0000897200000000, 0.0000874900000000, -0.0000728600000000 ] - [ -0.0000778300000000, 0.0001490200000000, -0.0001402800000000 ] - [ -0.0000531900000000, 0.0000651200000000, 0.0000684700000000 ] - [ 0.0000617200000000, 0.0001211500000000, 0.0001385300000000 ] - [ 0.0027576400000000, -0.0012516600000000, -0.0017267100000000 ] - [ -0.0009937300000000, -0.0002173300000000, -0.0000903500000000 ] - [ 0.0001301200000000, 0.0001732700000000, 0.0001201500000000 ] - [ -0.0000655000000000, 0.0000727600000000, 0.0005173800000000 ] - [ -0.0000769300000000, 0.0001362400000000, 0.0004267500000000 ] - [ 0.0014863800000000, 0.0017716400000000, -0.0006939000000000 ] - [ -0.0025836400000000, 0.0012416500000000, 0.0020980000000000 ] - [ 0.0004417700000000, 0.0001152300000000, -0.0004305900000000 ] - [ -0.0000710000000000, 0.0000456200000000, -0.0005688100000000 ] - [ -0.0009926200000000, 0.0009861200000000, 0.0014791000000000 ] - [ 0.0000707900000000, 0.0005207100000000, -0.0004951800000000 ] - [ 0.0007013400000000, 0.0014184600000000, 0.0020081600000000 ] - [ -0.0012223500000000, -0.0006091000000000, -0.0001180100000000 ] - [ -0.0001799500000000, 0.0013926800000000, 0.0018957800000000 ] - [ -0.0004062000000000, -0.0003692100000000, 0.0002548700000000 ] - [ 0.0010951600000000, -0.0007677700000000, 0.0002840600000000 ] - [ -0.0298128000000000, 0.0987427400000000, 0.1938391400000000 ] - [ 0.0009721800000000, 0.0071011100000000, -0.0041379300000000 ] - [ -0.0000132000000000, 0.0001601500000000, -0.0000173500000000 ] - [ 0.0000147200000000, 0.0001255800000000, 0.0000782100000000 ] - [ 0.0003149000000000, -0.0003190900000000, -0.0013060200000000 ] - [ -0.0013710200000000, -0.0009074800000000, -0.0003181500000000 ] - [ 0.0025656400000000, -0.0015541200000000, 0.0001065700000000 ] - [ -0.0022048400000000, -0.0008627500000000, 0.0012270900000000 ] - [ -0.0000335100000000, -0.0002129400000000, 0.0000031400000000 ] - [ 0.0000120400000000, -0.0000310400000000, -0.0000347400000000 ] - [ 0.0013922200000000, -0.0021052500000000, -0.0075803000000000 ] - [ -0.0002820700000000, -0.0008849900000000, 0.0005162900000000 ] - [ 0.0021112000000000, 0.0050675700000000, 0.0061943100000000 ] - [ 0.0041837600000000, -0.0020311700000000, -0.0055836100000000 ] - [ 0.0004128400000000, 0.0001738700000000, 0.0000915700000000 ] - [ 0.0000410200000000, -0.0000296600000000, -0.0001999800000000 ] - [ -0.0000844000000000, -0.0006653900000000, -0.0008643000000000 ] - [ 0.0000261600000000, -0.0001021600000000, -0.0001201900000000 ] - [ -0.0003577900000000, 0.0001834900000000, 0.0002135900000000 ] - [ 0.0029068100000000, 0.0036966000000000, -0.0006574500000000 ] - [ -0.0002323300000000, -0.0000227700000000, 0.0000365200000000 ] - [ 0.0107546100000000, 0.0037853000000000, 0.0101391400000000 ] - [ 0.0001856400000000, -0.0021840100000000, 0.0029685000000000 ] - [ -0.0000086700000000, -0.0000176700000000, -0.0002430700000000 ] - [ -0.0003873800000000, -0.0002270100000000, 0.0001422000000000 ] - [ 0.0003584400000000, -0.0002486900000000, -0.0001918800000000 ] - [ -0.0007632800000000, -0.0011648600000000, 0.0007698300000000 ] - [ -0.0001841800000000, -0.0000461600000000, -0.0005372300000000 ] - [ -0.0000065900000000, 0.0003264900000000, -0.0005001300000000 ] - [ 0.0035560000000000, -0.0039984500000000, 0.0034880600000000 ] - [ 0.0004494900000000, -0.0003834800000000, 0.0008200900000000 ] - [ -0.0001972000000000, -0.0001448900000000, 0.0001703500000000 ] - [ -0.0009770700000000, -0.0044278100000000, -0.0036455000000000 ] - [ -0.0000413900000000, -0.0000146700000000, 0.0002452100000000 ] - [ 0.0003128100000000, -0.0000423300000000, 0.0001608700000000 ] - [ -0.0057254700000000, 0.0013889200000000, -0.0065051700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003967700000000, 0.0001711700000000, -0.0000880500000000 ] - [ 0.0010246400000000, 0.0009532000000000, 0.0007341700000000 ] - [ -0.0002548800000000, 0.0003304600000000, -0.0002245300000000 ] - [ 0.0001449600000000, -0.0007267100000000, 0.0004983200000000 ] - [ -0.0003477400000000, -0.0002840400000000, 0.0000257700000000 ] - [ -0.0005849900000000, -0.0000824200000000, 0.0012261600000000 ] - [ 0.0002262200000000, -0.0000187000000000, 0.0000827300000000 ] - [ 0.0002472800000000, -0.0003547000000000, -0.0006379200000000 ] - [ -0.0172974700000000, 0.1536527600000000, 0.2743512900000000 ] - [ 0.0009970100000000, 0.0018034100000000, -0.0044262800000000 ] - [ 0.0083385300000000, -0.0069194200000000, -0.0361114800000000 ] - [ -0.0003649400000000, 0.0022378800000000, 0.0005173200000000 ] - [ -0.0000372500000000, 0.0000039500000000, 0.0000744000000000 ] - [ 0.0000251200000000, 0.0001203800000000, 0.0000360300000000 ] - [ 0.0000218600000000, 0.0000115500000000, -0.0001043400000000 ] - [ -0.0000538800000000, 0.0001382700000000, 0.0000523200000000 ] - [ -0.0117867900000000, -0.0253266400000000, -0.0106043400000000 ] - [ -0.0010563000000000, 0.0073688900000000, -0.0090466500000000 ] - [ 0.0082903000000000, -0.0114393700000000, -0.0008898400000000 ] - [ -0.0003598500000000, 0.0026054100000000, -0.0070967400000000 ] - [ 0.0004060400000000, -0.0000392900000000, -0.0001403600000000 ] - [ -0.0004544400000000, -0.0002296300000000, -0.0000788200000000 ] - [ -0.0007107400000000, -0.0001701500000000, 0.0039606700000000 ] - [ -0.0002069000000000, 0.0000413500000000, 0.0000811500000000 ] - [ -0.0012460400000000, -0.0003527100000000, -0.0008084600000000 ] - [ 0.0001850300000000, 0.0001941200000000, 0.0005085900000000 ] - [ 0.0002146600000000, -0.0002405800000000, -0.0000878700000000 ] - [ 0.0007654300000000, -0.0012552800000000, -0.0004447800000000 ] - [ -0.0000877700000000, 0.0000820700000000, -0.0000187700000000 ] - [ 0.0000144100000000, 0.0001269400000000, -0.0001425400000000 ] - [ 0.0001290100000000, 0.0000612500000000, 0.0001613900000000 ] - [ -0.0000373700000000, 0.0001102000000000, 0.0000439600000000 ] - [ 0.0001018100000000, 0.0005110000000000, -0.0001852700000000 ] - [ -0.0001752000000000, -0.0007926500000000, -0.0005280600000000 ] - [ 0.0005832800000000, -0.0004763000000000, -0.0006715500000000 ] - [ 0.0003765100000000, -0.0004891800000000, 0.0016500700000000 ] - [ -0.0006575300000000, -0.0002210900000000, -0.0005700100000000 ] - [ -0.0003886800000000, -0.0004757000000000, 0.0007111800000000 ] - [ 0.0006439600000000, -0.0002074900000000, -0.0000635600000000 ] - [ -0.0007456700000000, 0.0003018500000000, -0.0005278000000000 ] - [ 0.0000132500000000, -0.0000535500000000, -0.0000648300000000 ] - [ -0.0000299700000000, -0.0000653200000000, -0.0000791700000000 ] - [ -0.0000506800000000, -0.0000594300000000, 0.0000680600000000 ] - [ 0.0000526800000000, -0.0000837500000000, 0.0000549100000000 ] - [ -0.0006140600000000, -0.0098733900000000, -0.0054168800000000 ] - [ 0.0001220000000000, -0.0006671700000000, 0.0000690400000000 ] - [ 0.0001191700000000, 0.0017411300000000, -0.0028453300000000 ] - [ -0.0000868000000000, -0.0004739100000000, 0.0002959400000000 ] - [ 0.0000001100000000, -0.0001256700000000, -0.0001144700000000 ] - [ -0.0000131100000000, -0.0001138700000000, -0.0000469700000000 ] - [ -0.0000372700000000, -0.0001026200000000, 0.0001186200000000 ] - [ 0.0000285200000000, -0.0000853600000000, 0.0000490200000000 ] - [ -0.0023855900000000, 0.0014265200000000, 0.0014605000000000 ] - [ 0.0006305100000000, 0.0000531200000000, -0.0002144300000000 ] - [ -0.0004889400000000, -0.0000095800000000, 0.0001822400000000 ] - [ 0.0004213100000000, -0.0002373300000000, -0.0002135500000000 ] - [ -0.0002836800000000, -0.0003009600000000, -0.0001241800000000 ] - [ -0.0011332800000000, -0.0016138700000000, 0.0010009300000000 ] - [ 0.0029147900000000, -0.0013916100000000, -0.0023918300000000 ] - [ -0.0007954200000000, 0.0000467400000000, 0.0001299000000000 ] - [ -0.0000174600000000, -0.0000851600000000, 0.0003834300000000 ] - [ 0.0010804700000000, -0.0009482700000000, -0.0016730600000000 ] - [ 0.0000137100000000, -0.0005679000000000, 0.0006868100000000 ] - [ -0.0007866600000000, -0.0013782400000000, -0.0018227800000000 ] - [ 0.0012073200000000, 0.0003715000000000, -0.0000158800000000 ] - [ 0.0002049100000000, -0.0011834700000000, -0.0020439000000000 ] - [ 0.0004026900000000, 0.0001398400000000, -0.0001153100000000 ] - [ -0.0010950400000000, 0.0009977000000000, -0.0001477000000000 ] - [ 0.0322715500000000, -0.1069033300000000, -0.2036926100000000 ] - [ -0.0009964800000000, -0.0069541700000000, 0.0041361100000000 ] - [ 0.0000146600000000, -0.0000564500000000, 0.0000174400000000 ] - [ -0.0000140200000000, -0.0002313700000000, -0.0000791300000000 ] - [ -0.0003107300000000, 0.0000903100000000, 0.0011693100000000 ] - [ 0.0013746400000000, 0.0011397100000000, 0.0001815400000000 ] - [ -0.0025551400000000, 0.0013167500000000, 0.0000348800000000 ] - [ 0.0021893800000000, 0.0010849500000000, -0.0011027200000000 ] - [ 0.0000345700000000, 0.0001092000000000, -0.0000034100000000 ] - [ -0.0000114900000000, 0.0001373700000000, 0.0000349200000000 ] - [ -0.0013956000000000, 0.0022096400000000, 0.0076124100000000 ] - [ 0.0002874000000000, 0.0007888300000000, -0.0005178500000000 ] - [ -0.0026658300000000, -0.0051176200000000, -0.0061615300000000 ] - [ -0.0036888900000000, 0.0020693900000000, 0.0055646400000000 ] - [ 0.0001091400000000, -0.0001780000000000, -0.0000879300000000 ] - [ -0.0005651800000000, 0.0000270500000000, 0.0001980800000000 ] - [ 0.0002626200000000, 0.0008512800000000, 0.0005237100000000 ] - [ -0.0002061800000000, -0.0000847900000000, -0.0002190800000000 ] - [ 0.0001826800000000, 0.0000027800000000, 0.0001299000000000 ] - [ -0.0027526400000000, -0.0039112100000000, 0.0009792100000000 ] - [ 0.0000537700000000, -0.0001597500000000, 0.0002997300000000 ] - [ -0.0099970500000000, -0.0034871200000000, -0.0096342900000000 ] - [ -0.0000071400000000, 0.0019970900000000, -0.0033036100000000 ] - [ -0.0001717100000000, 0.0002028300000000, -0.0000973000000000 ] - [ -0.0001360900000000, 0.0002288100000000, -0.0001413400000000 ] - [ 0.0001665000000000, 0.0002495900000000, 0.0001913300000000 ] - [ 0.0012864100000000, 0.0011696800000000, -0.0007665000000000 ] - [ -0.0003376100000000, 0.0000457600000000, 0.0005333100000000 ] - [ 0.0001869700000000, -0.0001418400000000, 0.0001589700000000 ] - [ -0.0037367800000000, 0.0038060100000000, -0.0037896700000000 ] - [ -0.0006286500000000, 0.0005711200000000, -0.0004808400000000 ] - [ 0.0003792700000000, -0.0000409600000000, 0.0001689000000000 ] - [ 0.0007991400000000, 0.0042512500000000, 0.0039899400000000 ] - [ 0.0002222500000000, 0.0002000000000000, 0.0000951900000000 ] - [ -0.0001332300000000, -0.0001404800000000, -0.0004979100000000 ] - [ 0.0056111400000000, -0.0012224800000000, 0.0061695900000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006378100000000, 0.0008756900000000, -0.0003910000000000 ] - [ 0.0028053700000000, 0.0008868300000000, -0.0001379800000000 ] - [ 0.0008525100000000, -0.0004589000000000, -0.0005890500000000 ] - [ 0.0006207800000000, -0.0006614600000000, 0.0004235100000000 ] - [ 0.0009081400000000, 0.0003148900000000, 0.0001847800000000 ] - [ 0.0020350500000000, 0.0005004000000000, 0.0009989600000000 ] - [ 0.0013132700000000, -0.0006497200000000, 0.0003233600000000 ] - [ 0.0008596200000000, -0.0003047500000000, -0.0006412000000000 ] - [ -0.0017409200000000, 0.0133922400000000, 0.0117218100000000 ] - [ -0.0040069800000000, -0.0016678000000000, -0.0010740700000000 ] - [ 0.0072596800000000, 0.0190088300000000, -0.0083232800000000 ] - [ -0.0051439500000000, 0.0002877900000000, -0.0003450400000000 ] - [ 0.0012719600000000, -0.0000237900000000, 0.0000464200000000 ] - [ 0.0015660000000000, -0.0001435600000000, 0.0001407200000000 ] - [ 0.0013512000000000, -0.0000054900000000, -0.0000245300000000 ] - [ 0.0015780600000000, -0.0001127000000000, -0.0000983300000000 ] - [ -0.2855427400000000, -0.1618773400000000, -0.0253608600000000 ] - [ -0.0023327200000000, -0.0020386100000000, 0.0000218000000000 ] - [ 0.0358862000000000, 0.0066626200000000, 0.0049522400000000 ] - [ -0.0031749500000000, -0.0000945100000000, 0.0003959500000000 ] - [ 0.0013842800000000, 0.0001134100000000, -0.0001898500000000 ] - [ -0.0003097100000000, -0.0004478100000000, -0.0000301600000000 ] - [ 0.0018138300000000, 0.0008713500000000, 0.0006388300000000 ] - [ 0.0014341300000000, -0.0001353800000000, 0.0001828800000000 ] - [ 0.0010754900000000, 0.0008267100000000, -0.0001978300000000 ] - [ 0.0023939100000000, 0.0011393500000000, 0.0002882300000000 ] - [ 0.0014819500000000, -0.0009000300000000, -0.0000486900000000 ] - [ 0.0011429100000000, -0.0020086700000000, -0.0007175000000000 ] - [ 0.0021226200000000, -0.0005418700000000, 0.0001122700000000 ] - [ 0.0016900700000000, -0.0005531500000000, -0.0000891300000000 ] - [ 0.0019286200000000, 0.0003675100000000, 0.0001738400000000 ] - [ 0.0016360800000000, 0.0004238400000000, 0.0000338200000000 ] - [ 0.0005169700000000, 0.0014952500000000, -0.0019356900000000 ] - [ 0.0006169300000000, 0.0013026900000000, 0.0011656300000000 ] - [ -0.0004573500000000, 0.0000964200000000, 0.0002037400000000 ] - [ 0.0080084700000000, -0.0075386800000000, 0.0012363400000000 ] - [ 0.0027242100000000, 0.0015680200000000, 0.0028633100000000 ] - [ 0.0011849100000000, 0.0011900600000000, -0.0006334100000000 ] - [ -0.0006015700000000, -0.0000813000000000, -0.0006555700000000 ] - [ 0.0021131800000000, -0.0026747300000000, 0.0017802700000000 ] - [ 0.0011029800000000, 0.0001033400000000, -0.0000098300000000 ] - [ 0.0009713400000000, -0.0001112800000000, -0.0000235200000000 ] - [ 0.0010180200000000, 0.0002121800000000, 0.0000487300000000 ] - [ 0.0010342800000000, 0.0000134300000000, 0.0000394700000000 ] - [ -0.0009471600000000, 0.0016775100000000, 0.0007976400000000 ] - [ -0.0016250400000000, 0.0007624300000000, 0.0000255800000000 ] - [ -0.0015496000000000, 0.0016636800000000, -0.0010963300000000 ] - [ -0.0016133700000000, 0.0000722600000000, -0.0000290300000000 ] - [ 0.0012898400000000, 0.0005332200000000, -0.0000751100000000 ] - [ 0.0009802400000000, 0.0005650600000000, -0.0001645600000000 ] - [ 0.0010839900000000, -0.0004018000000000, 0.0000810300000000 ] - [ 0.0011800000000000, -0.0003210100000000, 0.0001135100000000 ] - [ -0.0024473900000000, -0.0033407500000000, 0.0000781700000000 ] - [ -0.0002195600000000, -0.0007477600000000, -0.0000873300000000 ] - [ 0.0011417400000000, 0.0005862200000000, 0.0001025700000000 ] - [ -0.0014823300000000, 0.0010985400000000, 0.0003517200000000 ] - [ 0.0012233600000000, 0.0015727400000000, 0.0005814800000000 ] - [ 0.0036972000000000, 0.0077642700000000, -0.0020970100000000 ] - [ -0.0013770400000000, -0.0003430800000000, 0.0000545900000000 ] - [ 0.0017997700000000, -0.0023283300000000, 0.0007038700000000 ] - [ -0.0013164800000000, 0.0011730800000000, 0.0000162600000000 ] - [ -0.0018060700000000, 0.0014675100000000, -0.0003003800000000 ] - [ -0.0014354800000000, 0.0000765900000000, -0.0000372300000000 ] - [ -0.0004305000000000, 0.0005176700000000, 0.0001815200000000 ] - [ -0.0022153200000000, -0.0009878600000000, 0.0002568700000000 ] - [ -0.0040599100000000, -0.0018382500000000, -0.0009863400000000 ] - [ -0.0008878400000000, 0.0016187200000000, -0.0001088500000000 ] - [ -0.0024517100000000, 0.0010206100000000, -0.0001078000000000 ] - [ 0.2219757100000000, 0.1145995900000000, 0.0230411100000000 ] - [ 0.0059924200000000, 0.0011342800000000, 0.0010981900000000 ] - [ -0.0029276600000000, 0.0000621000000000, -0.0000142400000000 ] - [ -0.0034513100000000, 0.0002443200000000, -0.0000165800000000 ] - [ 0.0010621400000000, -0.0040206700000000, -0.0010897500000000 ] - [ -0.0043976500000000, -0.0029139700000000, -0.0008516700000000 ] - [ 0.0012796800000000, 0.0001152400000000, 0.0002926800000000 ] - [ -0.0006270800000000, 0.0087660200000000, -0.0048861600000000 ] - [ -0.0021527300000000, -0.0002579900000000, -0.0000040600000000 ] - [ -0.0019441600000000, 0.0000494200000000, -0.0000651800000000 ] - [ 0.0019822900000000, -0.0019344200000000, 0.0001043300000000 ] - [ 0.0027517800000000, -0.0009968700000000, 0.0004468700000000 ] - [ 0.0087069800000000, 0.0039240000000000, -0.0044713000000000 ] - [ -0.0032607200000000, 0.0012661600000000, 0.0070186800000000 ] - [ -0.0031611800000000, -0.0007184100000000, 0.0009099100000000 ] - [ -0.0028655400000000, 0.0004560200000000, 0.0003394300000000 ] - [ 0.0010401300000000, 0.0006039500000000, -0.0000204000000000 ] - [ -0.0020036800000000, -0.0000167500000000, -0.0001823900000000 ] - [ -0.0024044300000000, 0.0001882300000000, -0.0000658000000000 ] - [ -0.0012697200000000, -0.0041813000000000, 0.0009347300000000 ] - [ -0.0019491200000000, -0.0004395200000000, 0.0003746900000000 ] - [ -0.0018934100000000, -0.0015558100000000, -0.0026116100000000 ] - [ 0.0001144100000000, 0.0061194100000000, -0.0044976800000000 ] - [ -0.0016295300000000, 0.0001822200000000, -0.0002305900000000 ] - [ -0.0017252300000000, -0.0002079600000000, -0.0000017300000000 ] - [ -0.0007097600000000, -0.0002122700000000, -0.0002567500000000 ] - [ 0.0005540700000000, -0.0005828000000000, -0.0000076800000000 ] - [ 0.0017793600000000, -0.0006950500000000, -0.0004763200000000 ] - [ -0.0020798800000000, 0.0004780500000000, -0.0007936600000000 ] - [ 0.0040731900000000, -0.0011808200000000, 0.0004153000000000 ] - [ 0.0026379700000000, -0.0013916500000000, 0.0012490800000000 ] - [ -0.0022088100000000, -0.0004960100000000, 0.0002029200000000 ] - [ 0.0043933400000000, 0.0002003700000000, -0.0001203100000000 ] - [ -0.0015177700000000, -0.0004026800000000, 0.0001138200000000 ] - [ -0.0013160600000000, 0.0007105400000000, 0.0004842600000000 ] - [ 0.0075906500000000, 0.0026224400000000, -0.0010774100000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006394700000000, -0.0003344900000000, 0.0001931300000000 ] - [ -0.0027890800000000, -0.0014108600000000, -0.0000589700000000 ] - [ -0.0008530600000000, 0.0009928800000000, 0.0007763000000000 ] - [ -0.0006202600000000, 0.0001180700000000, -0.0002235800000000 ] - [ -0.0009099000000000, -0.0002844500000000, 0.0005054900000000 ] - [ -0.0020290100000000, -0.0005238000000000, -0.0003002800000000 ] - [ -0.0013083000000000, 0.0006746200000000, -0.0010070900000000 ] - [ -0.0008581300000000, 0.0002711200000000, -0.0000540600000000 ] - [ 0.0016331600000000, -0.0132432400000000, -0.0117838200000000 ] - [ 0.0038762800000000, 0.0015854100000000, 0.0009887900000000 ] - [ -0.0073159900000000, -0.0186434700000000, 0.0083334900000000 ] - [ 0.0051818600000000, -0.0003515700000000, 0.0004404400000000 ] - [ -0.0013427900000000, -0.0000493300000000, 0.0000634400000000 ] - [ -0.0014887900000000, 0.0002151500000000, -0.0000283700000000 ] - [ -0.0012746100000000, -0.0000669100000000, -0.0000859900000000 ] - [ -0.0016500100000000, 0.0001847400000000, -0.0000133800000000 ] - [ 0.2744693200000000, 0.1525872700000000, 0.0228438200000000 ] - [ 0.0022227200000000, 0.0020647300000000, -0.0002086900000000 ] - [ -0.0349977100000000, -0.0065839200000000, -0.0045913700000000 ] - [ 0.0032513700000000, 0.0001266800000000, -0.0002066100000000 ] - [ -0.0010232900000000, 0.0000482400000000, -0.0001130100000000 ] - [ -0.0000593900000000, 0.0002806400000000, -0.0002705500000000 ] - [ -0.0021827000000000, -0.0006994000000000, -0.0003284100000000 ] - [ -0.0010771500000000, -0.0000257900000000, 0.0001206300000000 ] - [ -0.0014345000000000, -0.0009890900000000, 0.0004985400000000 ] - [ -0.0020316900000000, -0.0009698800000000, 0.0000161100000000 ] - [ -0.0011205800000000, 0.0007317500000000, -0.0002520800000000 ] - [ -0.0014962400000000, 0.0021563200000000, 0.0004079800000000 ] - [ -0.0022119200000000, 0.0005036700000000, -0.0003001900000000 ] - [ -0.0015962200000000, 0.0005889100000000, -0.0000977800000000 ] - [ -0.0018353100000000, -0.0004042200000000, 0.0000139400000000 ] - [ -0.0017238000000000, -0.0003862100000000, 0.0001532400000000 ] - [ -0.0005216700000000, -0.0009653800000000, 0.0017537900000000 ] - [ -0.0006136000000000, -0.0018391800000000, -0.0013612000000000 ] - [ 0.0004593700000000, 0.0004427700000000, -0.0000091400000000 ] - [ -0.0080711100000000, 0.0070397200000000, -0.0010095000000000 ] - [ -0.0027318800000000, -0.0015397600000000, -0.0021792100000000 ] - [ -0.0011819300000000, -0.0012194600000000, 0.0013273100000000 ] - [ 0.0006050700000000, 0.0001117700000000, -0.0000358400000000 ] - [ -0.0021401100000000, 0.0026612800000000, -0.0024944800000000 ] - [ -0.0010270000000000, -0.0000306100000000, -0.0000993600000000 ] - [ -0.0010434700000000, 0.0000400000000000, -0.0000877600000000 ] - [ -0.0010900100000000, -0.0001412700000000, 0.0000646200000000 ] - [ -0.0009582800000000, -0.0000846400000000, 0.0000721300000000 ] - [ 0.0008730200000000, -0.0017540900000000, -0.0006912500000000 ] - [ 0.0016921900000000, -0.0006790800000000, 0.0000822000000000 ] - [ 0.0016179400000000, -0.0017285800000000, 0.0009779700000000 ] - [ 0.0015334100000000, 0.0000019500000000, -0.0000821600000000 ] - [ -0.0011971800000000, -0.0005690100000000, -0.0001124300000000 ] - [ -0.0010669500000000, -0.0005268100000000, -0.0000226600000000 ] - [ -0.0011710000000000, 0.0003639900000000, 0.0001062300000000 ] - [ -0.0010884800000000, 0.0003573400000000, 0.0000738900000000 ] - [ 0.0028119600000000, 0.0035144400000000, -0.0003770600000000 ] - [ -0.0001361600000000, 0.0005857800000000, -0.0002166200000000 ] - [ -0.0014925300000000, -0.0004244200000000, 0.0001995700000000 ] - [ 0.0018484800000000, -0.0012632000000000, -0.0000456800000000 ] - [ -0.0015781700000000, -0.0017370700000000, -0.0002780400000000 ] - [ -0.0033214400000000, -0.0076272200000000, 0.0024109400000000 ] - [ 0.0017362700000000, 0.0001774200000000, -0.0003547700000000 ] - [ -0.0021567200000000, 0.0024936600000000, -0.0010056500000000 ] - [ 0.0012208400000000, -0.0012052500000000, -0.0002044700000000 ] - [ 0.0018926000000000, -0.0014263900000000, 0.0001109900000000 ] - [ 0.0015224000000000, -0.0001125100000000, 0.0002229500000000 ] - [ 0.0003380700000000, -0.0004795600000000, 0.0000046800000000 ] - [ 0.0022180800000000, 0.0007563000000000, -0.0003927700000000 ] - [ 0.0040524300000000, 0.0020396600000000, 0.0008408300000000 ] - [ 0.0008960300000000, -0.0018350600000000, 0.0002422300000000 ] - [ 0.0024431300000000, -0.0007825300000000, 0.0002439400000000 ] - [ -0.2114383200000000, -0.1060444100000000, -0.0212795000000000 ] - [ -0.0059668700000000, -0.0010000200000000, -0.0011112500000000 ] - [ 0.0029221400000000, 0.0000444200000000, 0.0000141200000000 ] - [ 0.0034446600000000, -0.0003495700000000, 0.0000164200000000 ] - [ -0.0010775100000000, 0.0037922900000000, 0.0009471400000000 ] - [ 0.0043763800000000, 0.0031332200000000, 0.0007134300000000 ] - [ -0.0012876500000000, -0.0003450600000000, -0.0001553500000000 ] - [ 0.0006294100000000, -0.0085499100000000, 0.0050154800000000 ] - [ 0.0021471600000000, 0.0001532600000000, 0.0000037300000000 ] - [ 0.0019392100000000, 0.0000544400000000, 0.0000649800000000 ] - [ -0.0019781100000000, 0.0020376800000000, -0.0000962200000000 ] - [ -0.0027436100000000, 0.0008830700000000, -0.0004389000000000 ] - [ -0.0092743200000000, -0.0039018700000000, 0.0048380000000000 ] - [ 0.0037793000000000, -0.0012705300000000, -0.0069480600000000 ] - [ 0.0036802400000000, 0.0007207000000000, -0.0009107800000000 ] - [ 0.0023342100000000, -0.0004542000000000, -0.0003365700000000 ] - [ -0.0008458700000000, -0.0004227700000000, -0.0003146400000000 ] - [ 0.0018190200000000, -0.0001668900000000, -0.0001581200000000 ] - [ 0.0022200500000000, -0.0000041500000000, 0.0004033600000000 ] - [ 0.0014450000000000, 0.0039833000000000, -0.0005932000000000 ] - [ 0.0017669200000000, 0.0002526100000000, -0.0000341300000000 ] - [ 0.0021016100000000, 0.0017309900000000, 0.0029479600000000 ] - [ 0.0000867700000000, -0.0062536600000000, 0.0041198300000000 ] - [ 0.0014466500000000, 0.0000039600000000, -0.0001095700000000 ] - [ 0.0012001000000000, 0.0002084800000000, 0.0000012800000000 ] - [ 0.0012285000000000, 0.0002108400000000, 0.0002562200000000 ] - [ -0.0000240900000000, 0.0005831300000000, 0.0000069700000000 ] - [ -0.0023036400000000, 0.0006902900000000, 0.0004754000000000 ] - [ 0.0022575400000000, -0.0002942500000000, 0.0004550000000000 ] - [ -0.0042552600000000, 0.0010001000000000, -0.0007544400000000 ] - [ -0.0028201700000000, 0.0015667400000000, -0.0009090700000000 ] - [ 0.0023828200000000, 0.0003130300000000, 0.0001376300000000 ] - [ -0.0045419400000000, -0.0003647700000000, 0.0004917400000000 ] - [ 0.0016913000000000, 0.0005875100000000, 0.0002263700000000 ] - [ 0.0014920400000000, -0.0008966300000000, -0.0008228200000000 ] - [ -0.0077721500000000, -0.0024098800000000, 0.0007322400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005361900000000, 0.0009827400000000, -0.0005113800000000 ] - [ 0.0007891800000000, -0.0010045000000000, -0.0003446900000000 ] - [ -0.0000249300000000, -0.0002649300000000, -0.0002252900000000 ] - [ -0.0000336800000000, 0.0001416100000000, -0.0001489300000000 ] - [ 0.0007875300000000, 0.0003969900000000, 0.0002652300000000 ] - [ 0.0010767400000000, -0.0004619600000000, 0.0003928800000000 ] - [ -0.0001146500000000, -0.0003337500000000, -0.0003262300000000 ] - [ -0.0001025800000000, 0.0002376100000000, -0.0003466000000000 ] - [ 0.0252720300000000, 0.0189246800000000, 0.0253186800000000 ] - [ -0.0065718200000000, -0.0027797000000000, 0.0072966700000000 ] - [ 0.0226081100000000, 0.0117140100000000, -0.0114310100000000 ] - [ -0.0021917000000000, -0.0014911600000000, -0.0025580200000000 ] - [ 0.0004488300000000, -0.0003955100000000, -0.0000371400000000 ] - [ 0.0002923500000000, -0.0002627000000000, 0.0001356300000000 ] - [ 0.0005392700000000, -0.0003175700000000, 0.0000529500000000 ] - [ 0.0002167100000000, -0.0003013500000000, -0.0001554100000000 ] - [ -0.1598425900000000, -0.1860425700000000, -0.0513994300000000 ] - [ -0.0020940800000000, -0.0050745900000000, 0.0013368500000000 ] - [ -0.0067924900000000, -0.0101899200000000, -0.0003659000000000 ] - [ 0.0001566600000000, -0.0036166200000000, 0.0002860600000000 ] - [ 0.0002254700000000, 0.0001092000000000, -0.0001744200000000 ] - [ -0.0009961400000000, -0.0001174800000000, -0.0001002900000000 ] - [ 0.0026831700000000, -0.0000016800000000, -0.0000268100000000 ] - [ 0.0010063200000000, -0.0001937800000000, 0.0001300000000000 ] - [ 0.0013744700000000, 0.0005555600000000, -0.0003272900000000 ] - [ 0.0013699100000000, 0.0003382400000000, 0.0001346000000000 ] - [ 0.0002267000000000, -0.0001850200000000, -0.0001898800000000 ] - [ -0.0007390000000000, 0.0001278600000000, -0.0003306500000000 ] - [ 0.0004765400000000, -0.0008418100000000, -0.0002909700000000 ] - [ 0.0006149100000000, -0.0004930400000000, -0.0000321700000000 ] - [ 0.0004286300000000, -0.0002615700000000, 0.0001660200000000 ] - [ 0.0003587800000000, -0.0004289600000000, 0.0000140100000000 ] - [ 0.0008487200000000, -0.0003513700000000, 0.0000436700000000 ] - [ 0.0012681200000000, 0.0022179500000000, 0.0018368900000000 ] - [ -0.0004813000000000, 0.0012544700000000, 0.0006308700000000 ] - [ -0.0018891600000000, -0.0020733500000000, 0.0014468200000000 ] - [ 0.0034557300000000, 0.0004257700000000, 0.0029811600000000 ] - [ 0.0024878300000000, 0.0020371400000000, -0.0011554800000000 ] - [ -0.0007304600000000, 0.0006497600000000, -0.0001666500000000 ] - [ -0.0017587900000000, -0.0007891800000000, -0.0005653600000000 ] - [ 0.0005558100000000, 0.0003105200000000, 0.0000521800000000 ] - [ 0.0002324100000000, 0.0003076800000000, -0.0001871100000000 ] - [ 0.0004704800000000, 0.0003896300000000, -0.0000278200000000 ] - [ 0.0003197500000000, 0.0002712700000000, 0.0001590600000000 ] - [ -0.0003596800000000, 0.0031037100000000, 0.0014535500000000 ] - [ -0.0011707800000000, 0.0030336500000000, -0.0004894500000000 ] - [ -0.0006418500000000, 0.0023276800000000, -0.0010239100000000 ] - [ -0.0010787400000000, 0.0016466800000000, 0.0000125200000000 ] - [ 0.0005950300000000, 0.0005059900000000, -0.0000316800000000 ] - [ 0.0005001000000000, 0.0007543800000000, -0.0002453400000000 ] - [ 0.0003366100000000, 0.0004420600000000, -0.0000235900000000 ] - [ 0.0003831500000000, 0.0002359900000000, 0.0001477300000000 ] - [ -0.0038186200000000, 0.0015661200000000, -0.0001742000000000 ] - [ -0.0006325900000000, -0.0000917400000000, -0.0001453900000000 ] - [ 0.0019975800000000, 0.0000849700000000, 0.0002297300000000 ] - [ 0.0001806800000000, 0.0003544500000000, 0.0006796700000000 ] - [ 0.0010736800000000, 0.0009591300000000, 0.0007072300000000 ] - [ 0.0089642300000000, 0.0105469300000000, -0.0037791900000000 ] - [ -0.0012675600000000, 0.0003932100000000, 0.0000265900000000 ] - [ -0.0013597500000000, 0.0002172600000000, -0.0000036700000000 ] - [ -0.0012304000000000, 0.0019941500000000, -0.0000705700000000 ] - [ -0.0014023100000000, 0.0021774300000000, -0.0002185100000000 ] - [ 0.0001391900000000, 0.0020468600000000, -0.0003877300000000 ] - [ 0.0004557900000000, 0.0016547800000000, 0.0004649600000000 ] - [ -0.0020370700000000, -0.0011491100000000, 0.0002320600000000 ] - [ -0.0028499100000000, 0.0015231700000000, 0.0001459500000000 ] - [ 0.0005312000000000, 0.0007591300000000, 0.0003247600000000 ] - [ 0.0003913000000000, -0.0005150300000000, 0.0002271200000000 ] - [ 0.1171347900000000, 0.1299983400000000, 0.0196673700000000 ] - [ 0.0007321900000000, 0.0098241300000000, -0.0027917700000000 ] - [ -0.0008320700000000, 0.0006680100000000, -0.0000173400000000 ] - [ -0.0008157800000000, 0.0006007500000000, 0.0000083500000000 ] - [ -0.0005890000000000, -0.0014413300000000, -0.0026995600000000 ] - [ -0.0077439200000000, -0.0043022500000000, -0.0019066200000000 ] - [ 0.0015515600000000, -0.0012689100000000, -0.0003356400000000 ] - [ 0.0047339300000000, 0.0026298100000000, -0.0005449500000000 ] - [ -0.0008127300000000, -0.0006970300000000, -0.0000049200000000 ] - [ -0.0007963200000000, -0.0005862500000000, 0.0000125000000000 ] - [ 0.0008332600000000, -0.0035640800000000, -0.0004657000000000 ] - [ 0.0012726700000000, -0.0040138000000000, 0.0011626600000000 ] - [ 0.0002417900000000, 0.0074114600000000, 0.0048408700000000 ] - [ -0.0007631500000000, 0.0040446600000000, 0.0007209800000000 ] - [ -0.0003065200000000, 0.0014700600000000, -0.0003869500000000 ] - [ -0.0009277400000000, 0.0006064600000000, 0.0002502800000000 ] - [ 0.0014708600000000, -0.0014130000000000, -0.0005044800000000 ] - [ -0.0004430100000000, 0.0001344500000000, -0.0002607100000000 ] - [ -0.0009631800000000, 0.0003029700000000, -0.0000134100000000 ] - [ -0.0019135300000000, -0.0044581300000000, 0.0005513800000000 ] - [ -0.0008988800000000, -0.0004144700000000, 0.0001784000000000 ] - [ -0.0055889200000000, 0.0007975300000000, -0.0024990800000000 ] - [ 0.0025012200000000, 0.0004554600000000, -0.0000690800000000 ] - [ -0.0004424500000000, -0.0000654000000000, -0.0002572800000000 ] - [ -0.0008155000000000, -0.0005581400000000, 0.0001637500000000 ] - [ -0.0002388900000000, -0.0012642800000000, -0.0003197800000000 ] - [ 0.0002549900000000, -0.0014344400000000, 0.0003581100000000 ] - [ 0.0005343000000000, -0.0025178200000000, -0.0005708900000000 ] - [ 0.0005640800000000, 0.0004357400000000, 0.0001701100000000 ] - [ 0.0024205100000000, -0.0041512300000000, -0.0010647700000000 ] - [ 0.0013648400000000, -0.0025771500000000, 0.0021056100000000 ] - [ -0.0017922000000000, 0.0002663900000000, 0.0002967900000000 ] - [ 0.0034208200000000, 0.0174928900000000, 0.0111566200000000 ] - [ -0.0014497100000000, -0.0002976300000000, 0.0003910300000000 ] - [ 0.0004046900000000, -0.0005966600000000, -0.0002178100000000 ] - [ 0.0042337100000000, 0.0007924300000000, 0.0035820100000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005343000000000, -0.0004423800000000, 0.0003131000000000 ] - [ -0.0007980200000000, 0.0004525400000000, 0.0001491500000000 ] - [ 0.0000235100000000, 0.0008055100000000, 0.0004207600000000 ] - [ 0.0000330900000000, -0.0006779300000000, 0.0003429900000000 ] - [ -0.0007850800000000, -0.0003670000000000, 0.0004276800000000 ] - [ -0.0010790800000000, 0.0004263800000000, 0.0002952300000000 ] - [ 0.0001103300000000, 0.0003666700000000, -0.0003698300000000 ] - [ 0.0001011700000000, -0.0002657900000000, -0.0003450300000000 ] - [ -0.0248155600000000, -0.0186526400000000, -0.0249431200000000 ] - [ 0.0065452300000000, 0.0027208500000000, -0.0074420100000000 ] - [ -0.0223049300000000, -0.0114980100000000, 0.0113313400000000 ] - [ 0.0022677000000000, 0.0014280600000000, 0.0026652900000000 ] - [ -0.0005246600000000, 0.0003246300000000, 0.0001475300000000 ] - [ -0.0002193600000000, 0.0003337200000000, -0.0000230000000000 ] - [ -0.0004677100000000, 0.0002469200000000, -0.0001644200000000 ] - [ -0.0002918900000000, 0.0003731700000000, 0.0000438700000000 ] - [ 0.1545165000000000, 0.1848720000000000, 0.0514165100000000 ] - [ 0.0020092600000000, 0.0051069900000000, -0.0015257200000000 ] - [ 0.0064531500000000, 0.0101060300000000, 0.0005627400000000 ] - [ -0.0000652000000000, 0.0036559500000000, -0.0001036400000000 ] - [ 0.0001315500000000, 0.0000560500000000, -0.0001278000000000 ] - [ 0.0006391700000000, -0.0000435500000000, -0.0002047000000000 ] - [ -0.0030366300000000, 0.0001600600000000, 0.0003270000000000 ] - [ -0.0006469000000000, 0.0000286800000000, 0.0001728400000000 ] - [ -0.0017228300000000, -0.0007165700000000, 0.0006272800000000 ] - [ -0.0010147100000000, -0.0001789500000000, 0.0001674900000000 ] - [ 0.0001297800000000, 0.0000245700000000, -0.0001133300000000 ] - [ 0.0003773600000000, 0.0000470300000000, 0.0000309400000000 ] - [ -0.0005693200000000, 0.0008083300000000, 0.0001051800000000 ] - [ -0.0005273700000000, 0.0005314900000000, -0.0001546500000000 ] - [ -0.0003424800000000, 0.0002236800000000, 0.0000208000000000 ] - [ -0.0004508000000000, 0.0004676000000000, 0.0001725700000000 ] - [ -0.0008507400000000, 0.0008921100000000, -0.0002433500000000 ] - [ -0.0012758700000000, -0.0027686800000000, -0.0020425300000000 ] - [ 0.0004808700000000, -0.0007194600000000, -0.0004392200000000 ] - [ 0.0019037000000000, 0.0015192200000000, -0.0012399900000000 ] - [ -0.0034856700000000, -0.0003967400000000, -0.0023068500000000 ] - [ -0.0024991800000000, -0.0020800000000000, 0.0018600600000000 ] - [ 0.0007298700000000, -0.0006220900000000, -0.0005259100000000 ] - [ 0.0017608500000000, 0.0007555500000000, -0.0001225600000000 ] - [ -0.0004847300000000, -0.0002373200000000, -0.0001617900000000 ] - [ -0.0003075000000000, -0.0003810100000000, 0.0000764900000000 ] - [ -0.0005477800000000, -0.0003194200000000, 0.0001411000000000 ] - [ -0.0002466400000000, -0.0003445400000000, -0.0000481800000000 ] - [ 0.0002845600000000, -0.0031717000000000, -0.0013444000000000 ] - [ 0.0012546200000000, -0.0029807500000000, 0.0006004500000000 ] - [ 0.0007149100000000, -0.0024002500000000, 0.0009117400000000 ] - [ 0.0010122500000000, -0.0015749900000000, -0.0001197000000000 ] - [ -0.0005070500000000, -0.0005445800000000, -0.0001559400000000 ] - [ -0.0005919500000000, -0.0007197800000000, 0.0000585100000000 ] - [ -0.0004290100000000, -0.0004806300000000, 0.0002115800000000 ] - [ -0.0002948300000000, -0.0001984800000000, 0.0000398900000000 ] - [ 0.0041519400000000, -0.0013768500000000, -0.0001278100000000 ] - [ 0.0002718000000000, -0.0000749300000000, -0.0001579700000000 ] - [ -0.0023679900000000, 0.0000788100000000, 0.0000723200000000 ] - [ 0.0001899700000000, -0.0005156500000000, -0.0003615200000000 ] - [ -0.0014350700000000, -0.0011264600000000, -0.0004084600000000 ] - [ -0.0086963900000000, -0.0105068400000000, 0.0041480300000000 ] - [ 0.0016234800000000, -0.0005586100000000, -0.0003297000000000 ] - [ 0.0010015200000000, -0.0000608300000000, -0.0002958800000000 ] - [ 0.0011479300000000, -0.0020355500000000, -0.0001155200000000 ] - [ 0.0014917100000000, -0.0021401800000000, 0.0000321300000000 ] - [ -0.0000505800000000, -0.0020890600000000, 0.0005771200000000 ] - [ -0.0005418300000000, -0.0016161700000000, -0.0002776000000000 ] - [ 0.0020308000000000, 0.0009183500000000, -0.0003692000000000 ] - [ 0.0028536900000000, -0.0012753900000000, -0.0002761700000000 ] - [ -0.0005314100000000, -0.0009957100000000, -0.0001846000000000 ] - [ -0.0003838900000000, 0.0007382200000000, -0.0000881100000000 ] - [ -0.1118706200000000, -0.1281472500000000, -0.0190607700000000 ] - [ -0.0007232700000000, -0.0097102200000000, 0.0028049200000000 ] - [ 0.0008364500000000, -0.0005654700000000, 0.0000175200000000 ] - [ 0.0008205700000000, -0.0007059900000000, -0.0000089300000000 ] - [ 0.0005834900000000, 0.0012174600000000, 0.0025782100000000 ] - [ 0.0077695200000000, 0.0045510300000000, 0.0017732800000000 ] - [ -0.0015510000000000, 0.0010449000000000, 0.0004746800000000 ] - [ -0.0047312500000000, -0.0023664200000000, 0.0006650600000000 ] - [ 0.0008169300000000, 0.0005934200000000, 0.0000044800000000 ] - [ 0.0007998800000000, 0.0006928800000000, -0.0000126400000000 ] - [ -0.0008365600000000, 0.0036690200000000, 0.0004656200000000 ] - [ -0.0012806100000000, 0.0039196000000000, -0.0011718900000000 ] - [ -0.0007361300000000, -0.0074634500000000, -0.0049768500000000 ] - [ 0.0012886300000000, -0.0040289100000000, -0.0007672200000000 ] - [ 0.0008285500000000, -0.0014767800000000, 0.0003882900000000 ] - [ 0.0004104300000000, -0.0006081400000000, -0.0002522300000000 ] - [ -0.0012992800000000, 0.0015930800000000, 0.0001670200000000 ] - [ 0.0002686100000000, -0.0003217400000000, -0.0000796500000000 ] - [ 0.0007868800000000, -0.0001165800000000, 0.0003541600000000 ] - [ 0.0020881700000000, 0.0042673200000000, -0.0002150000000000 ] - [ 0.0007212900000000, 0.0002321600000000, 0.0001595000000000 ] - [ 0.0057517900000000, -0.0005998500000000, 0.0028559300000000 ] - [ -0.0023286000000000, -0.0006788100000000, -0.0002528800000000 ] - [ 0.0002661900000000, 0.0002489400000000, -0.0000822800000000 ] - [ 0.0002936600000000, 0.0005583000000000, -0.0001635500000000 ] - [ 0.0007667400000000, 0.0012677400000000, 0.0003210000000000 ] - [ 0.0002639500000000, 0.0014332800000000, -0.0003583000000000 ] - [ -0.0010577500000000, 0.0025215100000000, 0.0005744900000000 ] - [ -0.0003845300000000, -0.0002503800000000, -0.0005110200000000 ] - [ -0.0026007300000000, 0.0039713200000000, 0.0007205500000000 ] - [ -0.0015496000000000, 0.0027653200000000, -0.0017818600000000 ] - [ 0.0019801300000000, -0.0004528100000000, 0.0000443200000000 ] - [ -0.0039095500000000, -0.0186808200000000, -0.0117694500000000 ] - [ 0.0016347500000000, 0.0004827700000000, -0.0000531100000000 ] - [ -0.0002247400000000, 0.0004153500000000, -0.0001205500000000 ] - [ -0.0044097300000000, -0.0005854800000000, -0.0039403500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000315500000000, 0.0001960900000000, 0.0000165300000000 ] - [ 0.0000532100000000, -0.0002327100000000, -0.0004456500000000 ] - [ -0.0001129100000000, 0.0002501000000000, 0.0001216600000000 ] - [ -0.0000314600000000, -0.0002525700000000, 0.0000741400000000 ] - [ -0.0001168700000000, 0.0000889000000000, 0.0003915600000000 ] - [ 0.0002315000000000, 0.0001372100000000, 0.0001765600000000 ] - [ 0.0000004600000000, -0.0000664100000000, -0.0002544600000000 ] - [ -0.0000570600000000, -0.0000387300000000, -0.0003881100000000 ] - [ 0.0239745900000000, 0.0286160200000000, 0.0104815500000000 ] - [ -0.0050283600000000, 0.0002513300000000, 0.0088824100000000 ] - [ -0.0203695200000000, -0.0211336600000000, 0.0011506500000000 ] - [ 0.0040555300000000, -0.0015299400000000, 0.0072883500000000 ] - [ -0.0000562000000000, -0.0001358300000000, 0.0001051700000000 ] - [ -0.0000063300000000, 0.0000531100000000, -0.0000108300000000 ] - [ 0.0000796100000000, -0.0001376800000000, -0.0000068600000000 ] - [ -0.0002132200000000, 0.0000167400000000, -0.0001304300000000 ] - [ -0.0230755200000000, -0.0510113100000000, -0.1032731500000000 ] - [ -0.0001474200000000, -0.0014012400000000, 0.0029615500000000 ] - [ 0.0046366000000000, 0.0004190000000000, -0.0116987800000000 ] - [ -0.0002490900000000, 0.0002152200000000, 0.0056997300000000 ] - [ 0.0001297300000000, 0.0000419800000000, -0.0001716400000000 ] - [ -0.0003283300000000, -0.0001324600000000, 0.0003103700000000 ] - [ 0.0000827500000000, 0.0004989000000000, -0.0019107300000000 ] - [ 0.0000761200000000, -0.0000320100000000, 0.0001811500000000 ] - [ -0.0004241800000000, -0.0001671000000000, 0.0009413700000000 ] - [ 0.0003041900000000, 0.0001406300000000, 0.0001479300000000 ] - [ 0.0001401800000000, -0.0000889100000000, -0.0001232100000000 ] - [ -0.0002638300000000, -0.0000386500000000, -0.0003628600000000 ] - [ -0.0002561700000000, -0.0002142000000000, -0.0004825800000000 ] - [ 0.0000470000000000, -0.0000420000000000, -0.0000612000000000 ] - [ -0.0000385000000000, -0.0000910500000000, 0.0000828900000000 ] - [ -0.0001088300000000, -0.0000612600000000, 0.0003505400000000 ] - [ -0.0002371600000000, -0.0008093500000000, 0.0023037200000000 ] - [ 0.0000331700000000, -0.0001489400000000, -0.0001452000000000 ] - [ 0.0000160700000000, 0.0005149500000000, 0.0003503200000000 ] - [ -0.0052275100000000, 0.0042703500000000, -0.0038457200000000 ] - [ 0.0026627500000000, 0.0008764400000000, 0.0027860400000000 ] - [ 0.0004299700000000, 0.0003272900000000, 0.0001818400000000 ] - [ -0.0000741900000000, 0.0001245300000000, -0.0002209500000000 ] - [ 0.0023883500000000, -0.0012946000000000, -0.0016596900000000 ] - [ 0.0000693600000000, 0.0000745400000000, -0.0000342100000000 ] - [ -0.0000643400000000, 0.0000473100000000, -0.0001022800000000 ] - [ -0.0000019700000000, 0.0000970700000000, 0.0000322700000000 ] - [ 0.0000201300000000, 0.0000433700000000, 0.0001009900000000 ] - [ -0.0001029700000000, 0.0022012800000000, 0.0019717300000000 ] - [ -0.0002069200000000, 0.0010279900000000, -0.0005333600000000 ] - [ 0.0002724600000000, -0.0013547700000000, 0.0015230200000000 ] - [ -0.0000894900000000, -0.0002332300000000, -0.0005328900000000 ] - [ 0.0000621200000000, 0.0000430800000000, -0.0000941600000000 ] - [ 0.0000235700000000, 0.0001683000000000, -0.0001240500000000 ] - [ -0.0000601300000000, 0.0001000500000000, 0.0000965200000000 ] - [ 0.0000236300000000, 0.0000722200000000, 0.0001020800000000 ] - [ 0.0008760300000000, -0.0002109100000000, -0.0024842300000000 ] - [ -0.0002424200000000, 0.0000171400000000, 0.0001318200000000 ] - [ 0.0000429800000000, -0.0000053100000000, 0.0000273600000000 ] - [ 0.0003136500000000, -0.0000643200000000, 0.0011764600000000 ] - [ 0.0001887900000000, 0.0002520700000000, 0.0011560200000000 ] - [ 0.0007771000000000, 0.0002687200000000, -0.0022349900000000 ] - [ 0.0000251100000000, 0.0001380500000000, 0.0008903900000000 ] - [ -0.0005396400000000, 0.0008089900000000, -0.0019253500000000 ] - [ -0.0001521800000000, 0.0000018100000000, -0.0006120900000000 ] - [ -0.0001577200000000, 0.0001402500000000, 0.0007049300000000 ] - [ 0.0001757600000000, 0.0004627300000000, -0.0004456600000000 ] - [ 0.0000444700000000, 0.0003882000000000, 0.0009270000000000 ] - [ 0.0002542400000000, -0.0000616300000000, -0.0001367900000000 ] - [ -0.0001476800000000, 0.0001685700000000, 0.0000716400000000 ] - [ 0.0001641800000000, -0.0000319500000000, -0.0000936800000000 ] - [ 0.0000814700000000, 0.0001225300000000, 0.0001214500000000 ] - [ 0.0271656900000000, 0.0242362800000000, 0.0608756700000000 ] - [ -0.0007560000000000, 0.0000795200000000, -0.0108938200000000 ] - [ 0.0000574800000000, 0.0002054900000000, -0.0000713500000000 ] - [ 0.0002158500000000, -0.0000136500000000, 0.0001259500000000 ] - [ -0.0003792400000000, 0.0001918000000000, -0.0045964600000000 ] - [ -0.0006019000000000, -0.0002437000000000, -0.0005127000000000 ] - [ 0.0001937700000000, -0.0005144600000000, -0.0003197200000000 ] - [ -0.0018847300000000, -0.0015449200000000, 0.0073241900000000 ] - [ 0.0000046400000000, -0.0001709600000000, 0.0000230300000000 ] - [ -0.0000452800000000, -0.0001012100000000, -0.0000180200000000 ] - [ 0.0006407800000000, -0.0002448400000000, -0.0031354000000000 ] - [ -0.0000796400000000, -0.0005989100000000, 0.0013854300000000 ] - [ -0.0095040000000000, 0.0005747500000000, 0.0255618400000000 ] - [ 0.0028385900000000, -0.0009602600000000, 0.0004773200000000 ] - [ 0.0015858800000000, 0.0007246800000000, -0.0004597000000000 ] - [ -0.0002020700000000, 0.0000768600000000, 0.0000705100000000 ] - [ 0.0008766400000000, -0.0007009900000000, -0.0002477300000000 ] - [ -0.0000760700000000, -0.0000105100000000, -0.0001794900000000 ] - [ -0.0001001600000000, 0.0000626500000000, 0.0000526700000000 ] - [ 0.0021041900000000, 0.0025325700000000, 0.0003647400000000 ] - [ -0.0000505700000000, -0.0001698500000000, 0.0002307600000000 ] - [ -0.0050178800000000, 0.0001975400000000, -0.0026003400000000 ] - [ -0.0013934900000000, 0.0006771700000000, 0.0000222100000000 ] - [ -0.0000750300000000, 0.0000871800000000, -0.0001835300000000 ] - [ -0.0002436200000000, -0.0000556000000000, 0.0000041500000000 ] - [ 0.0001951600000000, -0.0002483100000000, 0.0000206100000000 ] - [ 0.0000218200000000, -0.0003159400000000, 0.0001207300000000 ] - [ -0.0005511800000000, -0.0002465600000000, -0.0000160100000000 ] - [ -0.0002919900000000, 0.0004057300000000, -0.0002190400000000 ] - [ 0.0021143900000000, -0.0029961500000000, 0.0000155300000000 ] - [ 0.0005643200000000, 0.0008151000000000, 0.0000329200000000 ] - [ -0.0006581800000000, -0.0001505700000000, 0.0004765600000000 ] - [ 0.0018112300000000, 0.0117581900000000, 0.0110538600000000 ] - [ -0.0001112900000000, 0.0001147200000000, 0.0001229900000000 ] - [ 0.0003496300000000, -0.0004592000000000, -0.0002996900000000 ] - [ -0.0032549000000000, 0.0043460600000000, -0.0040825800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000300200000000, 0.0003408400000000, -0.0002146800000000 ] - [ -0.0000671100000000, -0.0003153300000000, 0.0002473700000000 ] - [ 0.0001121100000000, 0.0002930600000000, 0.0000778000000000 ] - [ 0.0000297100000000, -0.0002853100000000, 0.0001233800000000 ] - [ 0.0001143300000000, -0.0000587200000000, 0.0002980600000000 ] - [ -0.0002397400000000, -0.0001728200000000, 0.0005075400000000 ] - [ -0.0000050800000000, 0.0001028100000000, -0.0004394500000000 ] - [ 0.0000543900000000, 0.0000084700000000, -0.0002990700000000 ] - [ -0.0236664900000000, -0.0281272200000000, -0.0105409900000000 ] - [ 0.0050286000000000, -0.0003429900000000, -0.0090361800000000 ] - [ 0.0203607000000000, 0.0213225700000000, -0.0009649200000000 ] - [ -0.0039107800000000, 0.0014149100000000, -0.0071356600000000 ] - [ -0.0000225400000000, 0.0000640900000000, 0.0000050900000000 ] - [ 0.0000753400000000, 0.0000188600000000, 0.0001233800000000 ] - [ -0.0000104800000000, 0.0000664400000000, -0.0001041000000000 ] - [ 0.0001332200000000, 0.0000557700000000, 0.0000187900000000 ] - [ 0.0250675300000000, 0.0517833700000000, 0.1021092800000000 ] - [ 0.0000835600000000, 0.0014619900000000, -0.0031489400000000 ] - [ -0.0049038800000000, -0.0005099100000000, 0.0118120500000000 ] - [ 0.0003531000000000, -0.0001739300000000, -0.0055408700000000 ] - [ 0.0002245600000000, 0.0001229800000000, -0.0001309300000000 ] - [ -0.0000206200000000, -0.0000290800000000, -0.0006159800000000 ] - [ -0.0004437900000000, -0.0003402700000000, 0.0022098500000000 ] - [ 0.0002766200000000, -0.0001319600000000, 0.0001223500000000 ] - [ 0.0000658000000000, 0.0000007000000000, -0.0006356200000000 ] - [ 0.0000445000000000, 0.0000175100000000, 0.0001550300000000 ] - [ 0.0002152700000000, -0.0000711900000000, -0.0001807100000000 ] - [ -0.0000986400000000, 0.0002146200000000, 0.0000639500000000 ] - [ 0.0001568100000000, 0.0001811800000000, 0.0002950700000000 ] - [ 0.0000380200000000, 0.0000811000000000, -0.0001259800000000 ] - [ 0.0001211000000000, 0.0000535600000000, 0.0001040700000000 ] - [ 0.0000110100000000, 0.0000973700000000, -0.0001629200000000 ] - [ 0.0002400900000000, 0.0013595200000000, -0.0024959200000000 ] - [ -0.0000347900000000, -0.0003954700000000, -0.0000566100000000 ] - [ -0.0000155300000000, 0.0000247200000000, -0.0001525900000000 ] - [ 0.0051767400000000, -0.0047641600000000, 0.0040084300000000 ] - [ -0.0026858600000000, -0.0008491500000000, -0.0021047800000000 ] - [ -0.0004342800000000, -0.0003637000000000, 0.0005113100000000 ] - [ 0.0000754800000000, -0.0000924800000000, -0.0004687900000000 ] - [ -0.0024085700000000, 0.0012752000000000, 0.0009732400000000 ] - [ 0.0000007000000000, -0.0000014500000000, -0.0000755000000000 ] - [ -0.0000135400000000, -0.0001195000000000, -0.0000085400000000 ] - [ -0.0000765500000000, -0.0000270300000000, 0.0000813600000000 ] - [ 0.0000506200000000, -0.0001160000000000, 0.0000103500000000 ] - [ 0.0000327300000000, -0.0022753800000000, -0.0018603800000000 ] - [ 0.0002869000000000, -0.0009645800000000, 0.0006478100000000 ] - [ -0.0001936700000000, 0.0012736500000000, -0.0016285400000000 ] - [ 0.0000217400000000, 0.0003026300000000, 0.0004196600000000 ] - [ 0.0000245300000000, -0.0000817000000000, -0.0000936300000000 ] - [ -0.0001179800000000, -0.0001347200000000, -0.0000629700000000 ] - [ -0.0000346900000000, -0.0001355200000000, 0.0000912300000000 ] - [ 0.0000630700000000, -0.0000350200000000, 0.0000856400000000 ] - [ -0.0004993100000000, 0.0003730200000000, 0.0021856000000000 ] - [ -0.0001173500000000, -0.0001797100000000, -0.0004362500000000 ] - [ -0.0004045200000000, 0.0001671400000000, 0.0002758500000000 ] - [ 0.0000442600000000, -0.0001042600000000, -0.0008689700000000 ] - [ -0.0005538900000000, -0.0004219500000000, -0.0008552900000000 ] - [ -0.0004247500000000, -0.0001254600000000, 0.0025464700000000 ] - [ 0.0003326600000000, -0.0002973300000000, -0.0011945300000000 ] - [ 0.0001773000000000, -0.0006320200000000, 0.0016196800000000 ] - [ 0.0000688600000000, -0.0000436800000000, 0.0004235100000000 ] - [ 0.0002534300000000, -0.0001096200000000, -0.0008896200000000 ] - [ -0.0000846900000000, -0.0005024800000000, 0.0006335100000000 ] - [ -0.0001321100000000, -0.0003537900000000, -0.0007381800000000 ] - [ -0.0002478700000000, -0.0001635400000000, -0.0000018300000000 ] - [ 0.0001654500000000, 0.0000761900000000, -0.0002023300000000 ] - [ -0.0001683200000000, -0.0002096100000000, 0.0002339600000000 ] - [ -0.0000715900000000, 0.0001019100000000, 0.0000171800000000 ] - [ -0.0282359700000000, -0.0250525300000000, -0.0613236500000000 ] - [ 0.0007047300000000, 0.0000015100000000, 0.0108937500000000 ] - [ -0.0000459000000000, -0.0001010300000000, 0.0000715500000000 ] - [ -0.0002026600000000, -0.0000926100000000, -0.0001258200000000 ] - [ 0.0003848200000000, -0.0004090100000000, 0.0044637900000000 ] - [ 0.0006061600000000, 0.0004797500000000, 0.0003773700000000 ] - [ -0.0001927600000000, 0.0002822200000000, 0.0004574600000000 ] - [ 0.0018550200000000, 0.0017460100000000, -0.0071807300000000 ] - [ 0.0000031400000000, 0.0000674000000000, -0.0000232700000000 ] - [ 0.0000521900000000, 0.0002072700000000, 0.0000182000000000 ] - [ -0.0006470900000000, 0.0003596900000000, 0.0031312300000000 ] - [ 0.0000704400000000, 0.0005018200000000, -0.0013885500000000 ] - [ 0.0081692500000000, -0.0005108900000000, -0.0239626900000000 ] - [ -0.0023041600000000, 0.0009444300000000, -0.0005269100000000 ] - [ -0.0010510000000000, -0.0007255300000000, 0.0004585700000000 ] - [ -0.0003105000000000, -0.0000805700000000, -0.0000731200000000 ] - [ -0.0007066500000000, 0.0008901100000000, -0.0000955200000000 ] - [ -0.0000962300000000, -0.0001763200000000, -0.0001601800000000 ] - [ -0.0000701900000000, 0.0001227900000000, 0.0002883000000000 ] - [ -0.0019189600000000, -0.0026954500000000, -0.0000239600000000 ] - [ -0.0001218400000000, -0.0000124600000000, 0.0001074500000000 ] - [ 0.0051998800000000, 0.0000023900000000, 0.0029558200000000 ] - [ 0.0015624300000000, -0.0009007200000000, -0.0003258000000000 ] - [ -0.0000996800000000, 0.0000978400000000, -0.0001565800000000 ] - [ -0.0002747200000000, 0.0000575800000000, -0.0000039400000000 ] - [ 0.0003319200000000, 0.0002496600000000, -0.0000200200000000 ] - [ 0.0004976500000000, 0.0003185300000000, -0.0001200200000000 ] - [ 0.0000227700000000, 0.0002521500000000, 0.0000164000000000 ] - [ 0.0004796600000000, -0.0002217300000000, -0.0001192200000000 ] - [ -0.0022996400000000, 0.0028180600000000, -0.0003518400000000 ] - [ -0.0007477800000000, -0.0006181700000000, 0.0003062200000000 ] - [ 0.0008480000000000, -0.0000329700000000, -0.0001372800000000 ] - [ -0.0021329800000000, -0.0125081200000000, -0.0108927300000000 ] - [ 0.0002969300000000, 0.0000728100000000, 0.0002177100000000 ] - [ -0.0001654400000000, 0.0002729200000000, -0.0000408500000000 ] - [ 0.0030372400000000, -0.0042049800000000, 0.0037232700000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013399100000000, 0.0021660700000000, -0.0015770900000000 ] - [ -0.0016600500000000, -0.0000451200000000, 0.0000101700000000 ] - [ -0.0026933200000000, -0.0007122700000000, 0.0004786200000000 ] - [ 0.0044331700000000, 0.0172199400000000, -0.0115532100000000 ] - [ -0.0014094100000000, 0.0017441900000000, 0.0005241400000000 ] - [ -0.0014501200000000, 0.0000988400000000, 0.0003888900000000 ] - [ -0.0051486000000000, -0.0003800200000000, -0.0017814700000000 ] - [ 0.0058430700000000, 0.0175429700000000, 0.0140933400000000 ] - [ 0.0008219500000000, -0.0002950500000000, -0.0002812900000000 ] - [ 0.0011369500000000, -0.0011788900000000, 0.0007522900000000 ] - [ 0.0006729500000000, -0.0003301100000000, 0.0003634700000000 ] - [ 0.0009929600000000, -0.0006543000000000, -0.0003299400000000 ] - [ 0.0001637800000000, 0.0012538200000000, 0.0011462800000000 ] - [ 0.0008045000000000, 0.0017028800000000, -0.0012522100000000 ] - [ 0.0017451200000000, 0.0025176600000000, -0.0028120100000000 ] - [ 0.0008772900000000, 0.0014162200000000, 0.0008876300000000 ] - [ 0.0012474600000000, 0.0000293300000000, -0.0001404500000000 ] - [ -0.0000819300000000, -0.0004328100000000, -0.0000311300000000 ] - [ 0.0012696300000000, -0.0021934300000000, 0.0003169200000000 ] - [ 0.0013009400000000, -0.0008073200000000, 0.0001929500000000 ] - [ -0.2731728400000000, -0.1504290600000000, -0.0292470000000000 ] - [ -0.0026361100000000, -0.0021838700000000, 0.0004208000000000 ] - [ -0.0014662100000000, 0.0011740100000000, 0.0000844000000000 ] - [ -0.0020724700000000, 0.0013309000000000, 0.0002020400000000 ] - [ -0.0005586500000000, 0.0003445600000000, 0.0002443000000000 ] - [ -0.0016723900000000, 0.0000052600000000, 0.0001651300000000 ] - [ -0.0047289200000000, 0.0005658000000000, -0.0001140200000000 ] - [ 0.0334922000000000, 0.0069248000000000, 0.0005165600000000 ] - [ 0.0012693700000000, 0.0005417600000000, -0.0000103700000000 ] - [ -0.0015144700000000, 0.0014625300000000, -0.0002480300000000 ] - [ 0.0035420400000000, 0.0088226200000000, -0.0005002500000000 ] - [ 0.0012065000000000, 0.0015667400000000, -0.0001516900000000 ] - [ 0.0012353700000000, 0.0003362800000000, -0.0001300400000000 ] - [ 0.0016745900000000, -0.0003653800000000, -0.0001276400000000 ] - [ 0.0010449100000000, 0.0002216300000000, 0.0000387300000000 ] - [ 0.0010667900000000, -0.0001654900000000, 0.0000515600000000 ] - [ 0.0015339100000000, 0.0000414700000000, 0.0002982700000000 ] - [ 0.0017177300000000, -0.0001046800000000, 0.0004058800000000 ] - [ 0.0012089600000000, -0.0000210300000000, -0.0003113300000000 ] - [ 0.0011927400000000, 0.0000433200000000, -0.0003688500000000 ] - [ 0.0052192700000000, -0.0069227500000000, 0.0025433900000000 ] - [ -0.0005142200000000, -0.0003287700000000, -0.0003325600000000 ] - [ 0.0069797300000000, -0.0048159000000000, 0.0005578600000000 ] - [ -0.0006373500000000, -0.0003535500000000, 0.0002995500000000 ] - [ 0.0007918200000000, 0.0006674500000000, 0.0001588900000000 ] - [ 0.0029661600000000, 0.0008410700000000, 0.0000656100000000 ] - [ 0.0008969000000000, 0.0004982100000000, -0.0000905200000000 ] - [ 0.0024594500000000, 0.0010739900000000, -0.0006693500000000 ] - [ -0.0025878800000000, -0.0040083300000000, 0.0005932600000000 ] - [ -0.0001729800000000, -0.0008009500000000, 0.0000603700000000 ] - [ 0.0019508400000000, -0.0028776100000000, 0.0003593000000000 ] - [ -0.0016224200000000, 0.0000266600000000, -0.0000417200000000 ] - [ 0.0016130200000000, 0.0006336200000000, -0.0001397600000000 ] - [ 0.0009791600000000, 0.0003870700000000, -0.0001559800000000 ] - [ 0.0021688400000000, -0.0004338000000000, 0.0001733300000000 ] - [ 0.0020236100000000, -0.0006509800000000, 0.0002208500000000 ] - [ 0.0017149900000000, 0.0004221400000000, -0.0000415900000000 ] - [ 0.0023194600000000, 0.0005469500000000, 0.0001925300000000 ] - [ 0.0015207600000000, -0.0004640400000000, -0.0001720800000000 ] - [ 0.0011731400000000, -0.0004122400000000, -0.0002118200000000 ] - [ 0.0019389400000000, 0.0011584100000000, 0.0002655400000000 ] - [ 0.0013465100000000, -0.0000311000000000, -0.0001307100000000 ] - [ 0.0022555300000000, 0.0011708900000000, -0.0000361300000000 ] - [ 0.0013598900000000, 0.0012752200000000, 0.0004656900000000 ] - [ 0.0022101800000000, -0.0024404500000000, 0.0002628300000000 ] - [ 0.0028777600000000, -0.0005042000000000, -0.0001424100000000 ] - [ 0.0073932600000000, -0.0003723000000000, 0.0000509300000000 ] - [ 0.2005668900000000, 0.0996363700000000, 0.0036947200000000 ] - [ -0.0024656300000000, 0.0009153000000000, -0.0001125100000000 ] - [ -0.0010810500000000, 0.0017252100000000, -0.0004335500000000 ] - [ 0.0007336800000000, -0.0035951300000000, 0.0011781500000000 ] - [ -0.0045863800000000, -0.0031800700000000, 0.0004276400000000 ] - [ -0.0031728100000000, -0.0001768300000000, -0.0000162400000000 ] - [ -0.0036740000000000, 0.0003257100000000, -0.0001096400000000 ] - [ -0.0021361300000000, -0.0000099900000000, 0.0000766200000000 ] - [ -0.0024147900000000, -0.0000367400000000, 0.0001174100000000 ] - [ -0.0009616200000000, 0.0089964900000000, -0.0001610700000000 ] - [ 0.0013798700000000, 0.0005877100000000, 0.0000634700000000 ] - [ -0.0024627300000000, -0.0009977300000000, 0.0000016100000000 ] - [ -0.0040747100000000, -0.0019923800000000, 0.0003710400000000 ] - [ -0.0021131100000000, 0.0000898400000000, -0.0000065100000000 ] - [ 0.0009954100000000, 0.0022739800000000, -0.0010903600000000 ] - [ -0.0016352900000000, -0.0004126900000000, -0.0000328200000000 ] - [ 0.0039476200000000, -0.0031817700000000, 0.0025360600000000 ] - [ -0.0044494500000000, -0.0006717000000000, -0.0058388400000000 ] - [ 0.0135128300000000, 0.0058929900000000, 0.0164066600000000 ] - [ 0.0020326800000000, -0.0010813200000000, -0.0002929300000000 ] - [ 0.0001958200000000, -0.0016335800000000, -0.0001506600000000 ] - [ 0.0026366400000000, 0.0000658500000000, 0.0008694000000000 ] - [ 0.0005982700000000, -0.0000250400000000, 0.0000508600000000 ] - [ -0.0021276700000000, 0.0039085900000000, 0.0060945400000000 ] - [ 0.0091730300000000, 0.0035566700000000, -0.0006767300000000 ] - [ 0.0068931900000000, -0.0001933300000000, 0.0000656500000000 ] - [ -0.0022502500000000, 0.0011295900000000, 0.0008834300000000 ] - [ -0.0021846900000000, -0.0031430300000000, 0.0023127400000000 ] - [ -0.0027259100000000, -0.0002537100000000, -0.0002475500000000 ] - [ -0.0011611600000000, -0.0004479300000000, -0.0001218200000000 ] - [ -0.0017980000000000, -0.0006312800000000, -0.0000321400000000 ] - [ -0.0026497600000000, 0.0004004100000000, 0.0004666000000000 ] - [ -0.0030737800000000, -0.0009197500000000, 0.0004637600000000 ] - [ -0.0025442200000000, 0.0003190800000000, 0.0000812500000000 ] - [ -0.0028031200000000, 0.0000942800000000, -0.0007067400000000 ] - [ -0.0010347000000000, 0.0004967500000000, -0.0007308600000000 ] - [ -0.0015988100000000, 0.0001097200000000, -0.0001202900000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013408000000000, -0.0016288700000000, 0.0013823800000000 ] - [ 0.0016648000000000, -0.0005008300000000, -0.0002098600000000 ] - [ 0.0027136700000000, 0.0012419700000000, -0.0002843200000000 ] - [ -0.0043656900000000, -0.0179357000000000, 0.0118121800000000 ] - [ 0.0014109400000000, -0.0017121900000000, 0.0001677200000000 ] - [ 0.0014530900000000, -0.0001337800000000, 0.0003011300000000 ] - [ 0.0052197000000000, 0.0004110500000000, 0.0010623600000000 ] - [ -0.0057025800000000, -0.0178625100000000, -0.0149659400000000 ] - [ -0.0007491400000000, 0.0003699600000000, 0.0001725000000000 ] - [ -0.0012137500000000, 0.0011159200000000, -0.0008727500000000 ] - [ -0.0007471500000000, 0.0004058500000000, -0.0002560300000000 ] - [ -0.0009177900000000, 0.0005871900000000, 0.0004453300000000 ] - [ -0.0002297000000000, -0.0013179200000000, -0.0010206100000000 ] - [ -0.0007358900000000, -0.0016364900000000, 0.0013661500000000 ] - [ -0.0016663800000000, -0.0025836500000000, 0.0026874000000000 ] - [ -0.0009533800000000, -0.0013457800000000, -0.0009992000000000 ] - [ -0.0011604600000000, -0.0000643500000000, -0.0000462800000000 ] - [ 0.0000023000000000, 0.0004733900000000, -0.0001570800000000 ] - [ -0.0013650200000000, 0.0021733800000000, -0.0001301900000000 ] - [ -0.0012115200000000, 0.0008476700000000, -0.0000066800000000 ] - [ 0.2847375000000000, 0.1594278600000000, 0.0287942200000000 ] - [ 0.0023039300000000, 0.0020335600000000, -0.0007265800000000 ] - [ 0.0011132900000000, -0.0010140900000000, 0.0002184500000000 ] - [ 0.0024304600000000, -0.0014963200000000, 0.0001018600000000 ] - [ 0.0002063200000000, -0.0005072100000000, 0.0000588600000000 ] - [ 0.0020292200000000, 0.0001554000000000, 0.0001384100000000 ] - [ 0.0051076400000000, -0.0007297700000000, -0.0002071500000000 ] - [ -0.0347868000000000, -0.0068908800000000, -0.0008559700000000 ] - [ -0.0013678900000000, -0.0005748900000000, -0.0001765200000000 ] - [ 0.0015974900000000, -0.0014264400000000, 0.0000582800000000 ] - [ -0.0034776900000000, -0.0088371300000000, 0.0007020500000000 ] - [ -0.0013009600000000, -0.0015280900000000, 0.0003392700000000 ] - [ -0.0012380500000000, 0.0002048400000000, -0.0000675100000000 ] - [ -0.0016761000000000, -0.0001740400000000, -0.0000679800000000 ] - [ -0.0010466100000000, 0.0003156400000000, 0.0001555200000000 ] - [ -0.0010692300000000, -0.0003729300000000, 0.0001436800000000 ] - [ -0.0015366000000000, -0.0000097800000000, 0.0003914500000000 ] - [ -0.0017200400000000, 0.0000727300000000, 0.0002860000000000 ] - [ -0.0012107000000000, 0.0000507600000000, -0.0003788100000000 ] - [ -0.0011949900000000, -0.0000740400000000, -0.0003218100000000 ] - [ -0.0051145400000000, 0.0069714600000000, -0.0026001500000000 ] - [ 0.0004368700000000, 0.0002554500000000, 0.0002216100000000 ] - [ -0.0069928000000000, 0.0048552900000000, -0.0004677900000000 ] - [ 0.0007083200000000, 0.0002804600000000, -0.0001879700000000 ] - [ -0.0008627600000000, -0.0007401400000000, -0.0000474800000000 ] - [ -0.0029081000000000, -0.0007826900000000, 0.0000446300000000 ] - [ -0.0008207400000000, -0.0005706900000000, -0.0000216500000000 ] - [ -0.0025419600000000, -0.0010172800000000, 0.0005670200000000 ] - [ 0.0026712300000000, 0.0039609800000000, -0.0007829300000000 ] - [ 0.0000784500000000, 0.0008341100000000, -0.0002480100000000 ] - [ -0.0020437900000000, 0.0028401400000000, -0.0001662300000000 ] - [ 0.0017088200000000, 0.0000158100000000, 0.0002279600000000 ] - [ -0.0012589400000000, -0.0004716600000000, -0.0001632100000000 ] - [ -0.0013403100000000, -0.0005526300000000, -0.0001477100000000 ] - [ -0.0025274600000000, 0.0005989100000000, 0.0001301800000000 ] - [ -0.0016688700000000, 0.0004885500000000, 0.0000822400000000 ] - [ -0.0020761900000000, -0.0005859600000000, 0.0003438100000000 ] - [ -0.0019648700000000, -0.0003831200000000, 0.0001114500000000 ] - [ -0.0011679400000000, 0.0003021400000000, -0.0001307700000000 ] - [ -0.0015328500000000, 0.0005755200000000, -0.0000920100000000 ] - [ -0.0020175300000000, -0.0012041400000000, -0.0004521200000000 ] - [ -0.0012556400000000, 0.0000653200000000, -0.0000561800000000 ] - [ -0.0021704000000000, -0.0012150600000000, 0.0002243400000000 ] - [ -0.0014429100000000, -0.0012349800000000, -0.0002765600000000 ] - [ -0.0022168100000000, 0.0022110500000000, -0.0004018800000000 ] - [ -0.0028826800000000, 0.0007435600000000, 0.0000084900000000 ] - [ -0.0074313300000000, 0.0001256100000000, 0.0001117500000000 ] - [ -0.2112052800000000, -0.1077311300000000, -0.0035018300000000 ] - [ 0.0024725000000000, -0.0010289200000000, 0.0001139700000000 ] - [ 0.0010725300000000, -0.0016314700000000, 0.0004378100000000 ] - [ -0.0007153200000000, 0.0036964700000000, -0.0011779000000000 ] - [ 0.0046094500000000, 0.0030838800000000, -0.0004260300000000 ] - [ 0.0031769900000000, -0.0000545100000000, -0.0001193300000000 ] - [ 0.0036787700000000, -0.0000956500000000, -0.0000280500000000 ] - [ 0.0021400000000000, -0.0002178900000000, 0.0000608600000000 ] - [ 0.0024193400000000, 0.0002665600000000, 0.0000195800000000 ] - [ 0.0009538900000000, -0.0090786700000000, 0.0001432900000000 ] - [ -0.0013708200000000, -0.0004823900000000, -0.0000649600000000 ] - [ 0.0024550700000000, 0.0011036900000000, -0.0000010800000000 ] - [ 0.0040797500000000, 0.0019157000000000, -0.0003719600000000 ] - [ 0.0015923900000000, -0.0000916300000000, 0.0000057600000000 ] - [ -0.0004901200000000, -0.0022843000000000, 0.0011028200000000 ] - [ 0.0021634000000000, 0.0004116800000000, 0.0000335400000000 ] - [ -0.0044500800000000, 0.0031951600000000, -0.0025409400000000 ] - [ 0.0046108200000000, 0.0008943200000000, 0.0055430400000000 ] - [ -0.0137046100000000, -0.0058626900000000, -0.0163192000000000 ] - [ -0.0022108400000000, 0.0012717700000000, 0.0006314900000000 ] - [ -0.0000223600000000, 0.0014495700000000, 0.0004913100000000 ] - [ -0.0028151300000000, -0.0002484000000000, -0.0005299800000000 ] - [ -0.0004255700000000, 0.0002103600000000, 0.0002882500000000 ] - [ 0.0023019100000000, -0.0041276900000000, -0.0065026500000000 ] - [ -0.0093166300000000, -0.0034875900000000, 0.0001609400000000 ] - [ -0.0074189300000000, 0.0001835400000000, -0.0000641200000000 ] - [ 0.0027739600000000, -0.0011247500000000, -0.0008826700000000 ] - [ 0.0027005500000000, 0.0031389500000000, -0.0023159500000000 ] - [ 0.0022055900000000, 0.0002572300000000, 0.0002495100000000 ] - [ 0.0013450800000000, 0.0006341900000000, -0.0002183300000000 ] - [ 0.0016195000000000, 0.0004486800000000, -0.0003092700000000 ] - [ 0.0024742100000000, -0.0002160000000000, -0.0001296600000000 ] - [ 0.0032530600000000, 0.0007298300000000, -0.0001218700000000 ] - [ 0.0023719600000000, -0.0005063500000000, 0.0002599700000000 ] - [ 0.0029863800000000, 0.0000887800000000, 0.0010462200000000 ] - [ 0.0012168200000000, -0.0006795900000000, 0.0003923300000000 ] - [ 0.0014204100000000, 0.0000738000000000, -0.0002196900000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006282100000000, 0.0028389200000000, -0.0020045800000000 ] - [ -0.0011806000000000, 0.0022229100000000, 0.0010275100000000 ] - [ -0.0023797600000000, -0.0012491300000000, -0.0029001800000000 ] - [ 0.0206870300000000, 0.0146335900000000, -0.0169130900000000 ] - [ -0.0004349600000000, 0.0018693400000000, 0.0004925100000000 ] - [ -0.0006788200000000, 0.0010578300000000, 0.0006537700000000 ] - [ -0.0049621800000000, -0.0011458000000000, 0.0048025900000000 ] - [ 0.0285407700000000, 0.0108268300000000, 0.0178197600000000 ] - [ 0.0000053400000000, 0.0003598600000000, 0.0000646200000000 ] - [ -0.0000833900000000, -0.0005980900000000, 0.0000809700000000 ] - [ -0.0001219300000000, 0.0004270200000000, -0.0000347800000000 ] - [ 0.0000030500000000, -0.0004359600000000, -0.0000680700000000 ] - [ 0.0002889700000000, -0.0003606200000000, 0.0003383300000000 ] - [ 0.0015925300000000, 0.0024682500000000, -0.0016409500000000 ] - [ 0.0016459700000000, -0.0002284200000000, -0.0013768600000000 ] - [ 0.0016904300000000, 0.0021841700000000, 0.0012852600000000 ] - [ 0.0000781500000000, 0.0000063300000000, -0.0001339600000000 ] - [ -0.0007124000000000, 0.0000083700000000, -0.0001919200000000 ] - [ -0.0005491200000000, -0.0000215300000000, 0.0001805000000000 ] - [ 0.0001018000000000, -0.0000949800000000, 0.0001434500000000 ] - [ -0.1520863500000000, -0.1590965000000000, -0.0372330800000000 ] - [ -0.0022894200000000, -0.0044616000000000, 0.0013158800000000 ] - [ -0.0012775700000000, 0.0017704100000000, 0.0003004500000000 ] - [ -0.0012362800000000, 0.0017587200000000, 0.0001660500000000 ] - [ 0.0002467700000000, 0.0011801800000000, 0.0002368800000000 ] - [ 0.0001033500000000, 0.0016413300000000, 0.0001574000000000 ] - [ -0.0004631500000000, -0.0026585400000000, 0.0015265200000000 ] - [ -0.0069831100000000, -0.0093493100000000, -0.0030315400000000 ] - [ 0.0020432100000000, 0.0000215700000000, -0.0002207600000000 ] - [ 0.0003065100000000, 0.0004924100000000, -0.0003121600000000 ] - [ 0.0077835700000000, 0.0105689700000000, -0.0000902900000000 ] - [ 0.0008631500000000, 0.0006545200000000, 0.0000090200000000 ] - [ 0.0004317300000000, 0.0000175500000000, 0.0000570900000000 ] - [ 0.0002528200000000, -0.0005503800000000, -0.0002616500000000 ] - [ 0.0002587500000000, 0.0005323500000000, 0.0002503700000000 ] - [ 0.0004811500000000, 0.0000002700000000, -0.0000405200000000 ] - [ 0.0005017600000000, -0.0001378000000000, 0.0003123100000000 ] - [ 0.0003650800000000, -0.0001773500000000, 0.0003492800000000 ] - [ 0.0003226800000000, 0.0001723500000000, -0.0003662000000000 ] - [ 0.0004753100000000, 0.0001429300000000, -0.0003494400000000 ] - [ -0.0008471700000000, -0.0028651400000000, -0.0013914300000000 ] - [ -0.0005419100000000, 0.0006935100000000, -0.0002039700000000 ] - [ -0.0017640700000000, -0.0009109900000000, -0.0001939400000000 ] - [ -0.0005366300000000, 0.0007659000000000, 0.0002117000000000 ] - [ 0.0006314600000000, 0.0007180700000000, 0.0002727800000000 ] - [ 0.0008329100000000, -0.0005712100000000, 0.0001689700000000 ] - [ 0.0006650400000000, 0.0005182400000000, -0.0002133000000000 ] - [ 0.0010368500000000, -0.0006897100000000, -0.0000232900000000 ] - [ -0.0033740300000000, 0.0014407500000000, -0.0003842400000000 ] - [ -0.0004088700000000, -0.0000171000000000, -0.0000418900000000 ] - [ -0.0008295400000000, -0.0000974800000000, -0.0003266800000000 ] - [ -0.0011385700000000, 0.0004588200000000, 0.0001157300000000 ] - [ 0.0007329200000000, 0.0005001500000000, -0.0001446600000000 ] - [ 0.0002912900000000, 0.0004173700000000, -0.0001530700000000 ] - [ 0.0003391600000000, -0.0005200200000000, 0.0001600700000000 ] - [ 0.0007508200000000, -0.0004914700000000, 0.0001518900000000 ] - [ 0.0003251900000000, -0.0003227800000000, 0.0001153400000000 ] - [ 0.0006459800000000, -0.0000587900000000, 0.0001657400000000 ] - [ 0.0005615500000000, 0.0000475700000000, -0.0001732700000000 ] - [ 0.0003164500000000, 0.0003447100000000, -0.0001181100000000 ] - [ 0.0023661200000000, 0.0001228300000000, 0.0006251800000000 ] - [ 0.0008593100000000, -0.0000848100000000, -0.0000847300000000 ] - [ 0.0011000100000000, 0.0002412800000000, 0.0000316100000000 ] - [ 0.0016080300000000, 0.0010606300000000, 0.0004302300000000 ] - [ 0.0007367700000000, -0.0035923800000000, 0.0006991600000000 ] - [ 0.0010939600000000, -0.0033947900000000, -0.0017780500000000 ] - [ 0.0017935100000000, 0.0080992500000000, -0.0012408900000000 ] - [ 0.1071481900000000, 0.1215418300000000, 0.0064532300000000 ] - [ 0.0003520900000000, -0.0005837800000000, 0.0000245300000000 ] - [ 0.0004038800000000, 0.0007958900000000, -0.0001492900000000 ] - [ -0.0009485600000000, -0.0009783400000000, 0.0004117000000000 ] - [ -0.0071885400000000, -0.0041801400000000, 0.0008103800000000 ] - [ -0.0008630800000000, 0.0003154400000000, -0.0001679900000000 ] - [ -0.0008572700000000, 0.0005909500000000, 0.0001057100000000 ] - [ -0.0007503900000000, -0.0005607700000000, -0.0000547800000000 ] - [ -0.0008646800000000, -0.0003430500000000, 0.0002204300000000 ] - [ 0.0038425200000000, 0.0024474200000000, 0.0016963500000000 ] - [ 0.0013809500000000, -0.0008339900000000, -0.0000213000000000 ] - [ -0.0020902700000000, -0.0010050300000000, 0.0000362900000000 ] - [ -0.0025352800000000, 0.0010110600000000, 0.0001790300000000 ] - [ -0.0006855600000000, 0.0000284200000000, -0.0000132800000000 ] - [ 0.0024810000000000, -0.0005532300000000, 0.0001795300000000 ] - [ -0.0010910300000000, -0.0000407700000000, -0.0002480200000000 ] - [ -0.0007194000000000, -0.0060703900000000, 0.0049970700000000 ] - [ -0.0046796500000000, 0.0039086600000000, -0.0014537200000000 ] - [ 0.0087246000000000, 0.0074177400000000, 0.0144602500000000 ] - [ 0.0007860600000000, -0.0020663800000000, -0.0005706900000000 ] - [ -0.0002217500000000, -0.0019262700000000, 0.0002400200000000 ] - [ 0.0008939300000000, -0.0025212500000000, 0.0000901800000000 ] - [ 0.0004767700000000, -0.0009604000000000, -0.0001258000000000 ] - [ 0.0015875900000000, 0.0019184900000000, 0.0000640600000000 ] - [ 0.0009857300000000, 0.0088067600000000, 0.0069584200000000 ] - [ 0.0036651500000000, -0.0021589200000000, 0.0025913400000000 ] - [ 0.0004597000000000, -0.0001279100000000, -0.0001325400000000 ] - [ -0.0038042500000000, -0.0031844600000000, 0.0019550600000000 ] - [ -0.0010660700000000, -0.0000657700000000, -0.0000735500000000 ] - [ -0.0008515500000000, -0.0008687400000000, 0.0001273400000000 ] - [ -0.0007772800000000, -0.0006509800000000, -0.0002452900000000 ] - [ -0.0008694600000000, 0.0005969500000000, 0.0003551700000000 ] - [ -0.0013042100000000, 0.0011655400000000, 0.0001945300000000 ] - [ -0.0005737000000000, 0.0004100500000000, 0.0000525900000000 ] - [ -0.0001856200000000, 0.0010861400000000, 0.0003144600000000 ] - [ -0.0000201400000000, -0.0011540500000000, -0.0002931900000000 ] - [ -0.0004895700000000, -0.0003100800000000, -0.0000455900000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006304600000000, -0.0023005200000000, 0.0018091700000000 ] - [ 0.0011707700000000, -0.0027491200000000, -0.0012196900000000 ] - [ 0.0023610900000000, 0.0017703000000000, 0.0030681000000000 ] - [ -0.0210087200000000, -0.0153180400000000, 0.0173770900000000 ] - [ 0.0004332500000000, -0.0018330700000000, 0.0002014600000000 ] - [ 0.0006741500000000, -0.0010859200000000, 0.0000412200000000 ] - [ 0.0049447200000000, 0.0011738000000000, -0.0054981600000000 ] - [ -0.0289631800000000, -0.0109887400000000, -0.0188882800000000 ] - [ 0.0000700000000000, -0.0002903300000000, -0.0001774700000000 ] - [ 0.0000125400000000, 0.0005222500000000, -0.0001893600000000 ] - [ 0.0000490100000000, -0.0003573700000000, 0.0001474000000000 ] - [ 0.0000732700000000, 0.0003629000000000, 0.0001786500000000 ] - [ -0.0003617500000000, 0.0002853300000000, -0.0002217900000000 ] - [ -0.0015102300000000, -0.0023855700000000, 0.0017433600000000 ] - [ -0.0015606700000000, 0.0001510600000000, 0.0012574100000000 ] - [ -0.0017532900000000, -0.0020989900000000, -0.0013881600000000 ] - [ 0.0000126000000000, -0.0000459300000000, -0.0000532600000000 ] - [ 0.0006220000000000, 0.0000272900000000, 0.0000044900000000 ] - [ 0.0004617100000000, -0.0000263600000000, 0.0000084100000000 ] - [ -0.0000087700000000, 0.0001293200000000, 0.0000439200000000 ] - [ 0.1576447900000000, 0.1612434100000000, 0.0368738700000000 ] - [ 0.0019274900000000, 0.0042995600000000, -0.0016269400000000 ] - [ 0.0009110900000000, -0.0016020100000000, 0.0000037600000000 ] - [ 0.0015909800000000, -0.0019183100000000, 0.0001380600000000 ] - [ -0.0006049400000000, -0.0013417500000000, 0.0000663000000000 ] - [ 0.0002529600000000, -0.0014745600000000, 0.0001469500000000 ] - [ 0.0008322700000000, 0.0024888000000000, -0.0018259900000000 ] - [ 0.0068325400000000, 0.0095597700000000, 0.0027287800000000 ] - [ -0.0021204000000000, -0.0000585600000000, 0.0000320300000000 ] - [ -0.0002155500000000, -0.0004568100000000, 0.0001226400000000 ] - [ -0.0076097400000000, -0.0104842700000000, 0.0003039800000000 ] - [ -0.0009506400000000, -0.0006152900000000, 0.0001773600000000 ] - [ -0.0004292500000000, 0.0005215700000000, -0.0002525000000000 ] - [ -0.0002510700000000, 0.0000102600000000, 0.0000654100000000 ] - [ -0.0002577200000000, 0.0000074100000000, -0.0000555100000000 ] - [ -0.0004782600000000, -0.0005383000000000, 0.0002350200000000 ] - [ -0.0004987800000000, 0.0001671800000000, 0.0003792200000000 ] - [ -0.0003632500000000, 0.0001471000000000, 0.0003441000000000 ] - [ -0.0003208200000000, -0.0001422200000000, -0.0003258500000000 ] - [ -0.0004721700000000, -0.0001722200000000, -0.0003431000000000 ] - [ 0.0009208300000000, 0.0029402600000000, 0.0012864500000000 ] - [ 0.0004675700000000, -0.0007615200000000, 0.0000911100000000 ] - [ 0.0016819300000000, 0.0009846500000000, 0.0003047300000000 ] - [ 0.0006094100000000, -0.0008334300000000, -0.0000978900000000 ] - [ -0.0007063100000000, -0.0007905900000000, -0.0001636100000000 ] - [ -0.0007508600000000, 0.0006501800000000, -0.0000564300000000 ] - [ -0.0005921500000000, -0.0005902100000000, 0.0001026300000000 ] - [ -0.0011063100000000, 0.0007727100000000, -0.0000926200000000 ] - [ 0.0034828200000000, -0.0015014500000000, 0.0001996200000000 ] - [ 0.0003188500000000, 0.0000561300000000, -0.0001451600000000 ] - [ 0.0007406900000000, 0.0000647400000000, 0.0005126600000000 ] - [ 0.0012249500000000, -0.0004129400000000, 0.0000755300000000 ] - [ -0.0003724100000000, -0.0003354500000000, -0.0001574600000000 ] - [ -0.0006481600000000, -0.0005793300000000, -0.0001498800000000 ] - [ -0.0006930700000000, 0.0006807500000000, 0.0001425900000000 ] - [ -0.0003886500000000, 0.0003269200000000, 0.0001515100000000 ] - [ -0.0006820700000000, 0.0001584300000000, 0.0001866400000000 ] - [ -0.0002837400000000, 0.0002232200000000, 0.0001373600000000 ] - [ -0.0002043700000000, -0.0002097900000000, -0.0001289000000000 ] - [ -0.0006706400000000, -0.0001810600000000, -0.0001847700000000 ] - [ -0.0024574300000000, -0.0001545000000000, -0.0008160900000000 ] - [ -0.0007713200000000, 0.0001242800000000, -0.0001023500000000 ] - [ -0.0010082000000000, -0.0002753600000000, 0.0001548800000000 ] - [ -0.0017038400000000, -0.0010263800000000, -0.0002439500000000 ] - [ -0.0007326800000000, 0.0033591900000000, -0.0008401600000000 ] - [ -0.0010866600000000, 0.0036134400000000, 0.0016304300000000 ] - [ -0.0018081400000000, -0.0083221100000000, 0.0013964400000000 ] - [ -0.1121222200000000, -0.1230513800000000, -0.0063257700000000 ] - [ -0.0003591100000000, 0.0004849400000000, -0.0000248200000000 ] - [ -0.0004044800000000, -0.0006839700000000, 0.0001476700000000 ] - [ 0.0009484000000000, 0.0010843900000000, -0.0004092400000000 ] - [ 0.0071575200000000, 0.0040542100000000, -0.0008035300000000 ] - [ 0.0008581500000000, -0.0005429100000000, 0.0000312400000000 ] - [ 0.0008516800000000, -0.0003597000000000, -0.0002419500000000 ] - [ 0.0007468600000000, 0.0003294800000000, 0.0001912800000000 ] - [ 0.0008595100000000, 0.0005722800000000, -0.0000829800000000 ] - [ -0.0038360800000000, -0.0025811400000000, -0.0016933400000000 ] - [ -0.0013762600000000, 0.0009312200000000, 0.0000206700000000 ] - [ 0.0020943700000000, 0.0011106900000000, -0.0000359000000000 ] - [ 0.0025295800000000, -0.0011292100000000, -0.0001782800000000 ] - [ 0.0001578400000000, -0.0000273400000000, 0.0000125300000000 ] - [ -0.0019448500000000, 0.0005642500000000, -0.0001800700000000 ] - [ 0.0016074200000000, 0.0000417100000000, 0.0002458800000000 ] - [ 0.0001891300000000, 0.0060465900000000, -0.0049651700000000 ] - [ 0.0048585200000000, -0.0037499500000000, 0.0010805600000000 ] - [ -0.0087228800000000, -0.0077040300000000, -0.0145299000000000 ] - [ -0.0009624800000000, 0.0022459700000000, 0.0009052900000000 ] - [ 0.0004036400000000, 0.0017395100000000, 0.0000992900000000 ] - [ -0.0010707600000000, 0.0023307500000000, 0.0002525400000000 ] - [ -0.0002928200000000, 0.0011480300000000, 0.0004649600000000 ] - [ -0.0014165200000000, -0.0020850300000000, -0.0003664800000000 ] - [ -0.0010920000000000, -0.0085963600000000, -0.0074494000000000 ] - [ -0.0041883900000000, 0.0021528500000000, -0.0025934800000000 ] - [ 0.0000640100000000, 0.0001260100000000, 0.0001319700000000 ] - [ 0.0043358600000000, 0.0031897700000000, -0.0019474400000000 ] - [ 0.0005390000000000, 0.0000641500000000, 0.0000718300000000 ] - [ 0.0010253700000000, 0.0010507700000000, -0.0004650100000000 ] - [ 0.0005959900000000, 0.0004657500000000, -0.0000941500000000 ] - [ 0.0006848900000000, -0.0004128300000000, -0.0000143900000000 ] - [ 0.0014759400000000, -0.0013437100000000, 0.0001478700000000 ] - [ 0.0003876200000000, -0.0005927600000000, 0.0002864000000000 ] - [ 0.0003650700000000, -0.0008975500000000, 0.0000262700000000 ] - [ 0.0001966900000000, 0.0009651300000000, -0.0000463400000000 ] - [ 0.0003072900000000, 0.0004955600000000, -0.0002940600000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003238800000000, -0.0010999600000000, 0.0020127600000000 ] - [ -0.0000639900000000, -0.0005225600000000, -0.0006445500000000 ] - [ 0.0015671500000000, -0.0003717000000000, 0.0051857900000000 ] - [ -0.0189550700000000, -0.0235541900000000, 0.0062024100000000 ] - [ -0.0001191100000000, 0.0015651600000000, 0.0011123500000000 ] - [ -0.0000790900000000, 0.0002873100000000, 0.0002426300000000 ] - [ -0.0055503400000000, 0.0004969800000000, 0.0088744600000000 ] - [ 0.0317082100000000, 0.0240631400000000, 0.0069395100000000 ] - [ 0.0000010500000000, 0.0000246700000000, -0.0000679000000000 ] - [ 0.0000109500000000, -0.0001352700000000, 0.0000082600000000 ] - [ -0.0000504600000000, 0.0000419600000000, 0.0000256800000000 ] - [ -0.0000401100000000, -0.0000341400000000, 0.0001252700000000 ] - [ -0.0008613800000000, 0.0003908800000000, 0.0010112200000000 ] - [ 0.0006661400000000, 0.0007387400000000, -0.0007940100000000 ] - [ -0.0016713200000000, -0.0024430500000000, 0.0021794500000000 ] - [ 0.0003500000000000, 0.0002823300000000, 0.0002391100000000 ] - [ 0.0000083500000000, -0.0000426100000000, -0.0001140500000000 ] - [ -0.0001127900000000, 0.0000120200000000, 0.0001904900000000 ] - [ -0.0000921100000000, -0.0001029200000000, -0.0000308600000000 ] - [ 0.0000157900000000, -0.0000046000000000, 0.0001228900000000 ] - [ -0.0301743100000000, -0.0375356300000000, -0.1235821100000000 ] - [ -0.0007671000000000, -0.0015653500000000, 0.0028094700000000 ] - [ -0.0002505200000000, -0.0000638200000000, -0.0001663200000000 ] - [ 0.0001245500000000, -0.0000639200000000, 0.0008830200000000 ] - [ -0.0000861800000000, 0.0000060400000000, 0.0007756800000000 ] - [ 0.0001636400000000, 0.0000779600000000, -0.0001292100000000 ] - [ 0.0002028400000000, -0.0017581400000000, 0.0080526800000000 ] - [ -0.0007625300000000, -0.0027700700000000, -0.0116929300000000 ] - [ 0.0005203700000000, -0.0001972200000000, -0.0003064900000000 ] - [ 0.0002492000000000, -0.0001566000000000, 0.0009465200000000 ] - [ 0.0023043300000000, 0.0039681000000000, -0.0023016600000000 ] - [ -0.0003895900000000, -0.0004550600000000, 0.0008794000000000 ] - [ -0.0000344600000000, 0.0002013200000000, -0.0000095400000000 ] - [ -0.0001137200000000, -0.0003221000000000, -0.0002313000000000 ] - [ -0.0000074800000000, 0.0003103400000000, 0.0001115200000000 ] - [ 0.0000343700000000, -0.0002692200000000, 0.0001122200000000 ] - [ -0.0000849800000000, 0.0000028800000000, 0.0003515300000000 ] - [ 0.0000443300000000, 0.0000156200000000, 0.0002909200000000 ] - [ -0.0000280400000000, 0.0000298200000000, -0.0003344300000000 ] - [ 0.0000237500000000, -0.0000194300000000, -0.0003651000000000 ] - [ 0.0049831100000000, -0.0048649800000000, -0.0016506600000000 ] - [ -0.0001556900000000, 0.0002050100000000, -0.0001294000000000 ] - [ -0.0047627800000000, 0.0027715100000000, -0.0037194800000000 ] - [ 0.0000190600000000, 0.0002167300000000, 0.0004221600000000 ] - [ -0.0000262200000000, 0.0001658400000000, 0.0003311500000000 ] - [ 0.0000989900000000, 0.0002110900000000, -0.0002989200000000 ] - [ 0.0000521900000000, -0.0000049300000000, -0.0001199700000000 ] - [ -0.0004464000000000, 0.0002789800000000, -0.0003385500000000 ] - [ 0.0002608900000000, -0.0000420300000000, -0.0024278700000000 ] - [ -0.0001659200000000, -0.0000353100000000, 0.0003698100000000 ] - [ 0.0004407600000000, 0.0001504100000000, -0.0019676100000000 ] - [ -0.0001587000000000, 0.0005473200000000, 0.0011204000000000 ] - [ 0.0001933500000000, 0.0000891700000000, -0.0001595800000000 ] - [ -0.0001735300000000, -0.0000791100000000, -0.0001349700000000 ] - [ -0.0001522300000000, 0.0000715200000000, -0.0002186600000000 ] - [ 0.0001137600000000, -0.0000828400000000, 0.0001774600000000 ] - [ -0.0003689300000000, -0.0001169300000000, 0.0003944600000000 ] - [ 0.0001431100000000, 0.0000683700000000, 0.0000931800000000 ] - [ 0.0001593400000000, -0.0000592800000000, -0.0001473100000000 ] - [ -0.0001165100000000, 0.0001141200000000, -0.0001180500000000 ] - [ -0.0008977600000000, 0.0001308600000000, -0.0018657500000000 ] - [ 0.0001485300000000, 0.0000572500000000, -0.0000648700000000 ] - [ -0.0000873900000000, 0.0000003400000000, 0.0000893200000000 ] - [ 0.0003865900000000, 0.0005779600000000, 0.0010984500000000 ] - [ 0.0000782300000000, -0.0002192300000000, -0.0028017600000000 ] - [ 0.0001280100000000, 0.0001351500000000, 0.0007060000000000 ] - [ -0.0007565500000000, 0.0029098300000000, -0.0094576100000000 ] - [ 0.0076538300000000, 0.0095029000000000, 0.0596066300000000 ] - [ 0.0000623500000000, -0.0000665500000000, 0.0000347400000000 ] - [ 0.0000726700000000, 0.0001903100000000, -0.0002275800000000 ] - [ -0.0001453600000000, 0.0010328900000000, -0.0037057200000000 ] - [ -0.0025205700000000, -0.0009345800000000, -0.0000488900000000 ] - [ 0.0001894500000000, 0.0000097400000000, -0.0001348700000000 ] - [ 0.0000331900000000, 0.0002058400000000, 0.0001097400000000 ] - [ 0.0000111200000000, -0.0001750500000000, 0.0000265100000000 ] - [ -0.0000576500000000, 0.0001204900000000, 0.0000958900000000 ] - [ -0.0017359000000000, 0.0000209200000000, 0.0085830900000000 ] - [ 0.0006795000000000, -0.0006248200000000, -0.0003986300000000 ] - [ -0.0003423200000000, -0.0003159400000000, -0.0000501700000000 ] - [ 0.0004862600000000, -0.0004452400000000, 0.0004019900000000 ] - [ -0.0002331400000000, 0.0000183700000000, -0.0000214800000000 ] - [ -0.0002928200000000, 0.0005299700000000, 0.0002027900000000 ] - [ 0.0000517100000000, -0.0000800300000000, -0.0002086500000000 ] - [ 0.0005888100000000, 0.0028221700000000, 0.0005003800000000 ] - [ -0.0047776600000000, 0.0026906800000000, -0.0014422100000000 ] - [ 0.0208753700000000, 0.0161072900000000, 0.0431827300000000 ] - [ -0.0002336200000000, -0.0001584600000000, -0.0002064900000000 ] - [ -0.0003721100000000, -0.0005511600000000, 0.0005408300000000 ] - [ 0.0003105200000000, -0.0007005400000000, 0.0005392600000000 ] - [ 0.0003350500000000, 0.0000334700000000, 0.0000305300000000 ] - [ 0.0019167100000000, 0.0002145800000000, 0.0004207600000000 ] - [ -0.0008984500000000, 0.0038231000000000, 0.0084152300000000 ] - [ -0.0026659500000000, 0.0027351800000000, -0.0021561000000000 ] - [ 0.0007869300000000, -0.0006366600000000, -0.0001027300000000 ] - [ 0.0037146700000000, 0.0020203100000000, -0.0019693300000000 ] - [ -0.0002271600000000, -0.0000613400000000, 0.0000340500000000 ] - [ -0.0000598200000000, 0.0001136800000000, 0.0000081600000000 ] - [ -0.0000590600000000, -0.0000851700000000, -0.0001987600000000 ] - [ 0.0000042500000000, 0.0000881500000000, 0.0000601900000000 ] - [ 0.0009762400000000, 0.0005038500000000, 0.0006334000000000 ] - [ -0.0000936700000000, -0.0000539100000000, 0.0002259000000000 ] - [ -0.0009425800000000, 0.0000155200000000, -0.0005197300000000 ] - [ 0.0000322600000000, -0.0002189600000000, -0.0002035000000000 ] - [ -0.0000845900000000, 0.0000844500000000, -0.0001540700000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003268300000000, 0.0016485800000000, -0.0022167200000000 ] - [ 0.0000559800000000, -0.0000110400000000, 0.0004517000000000 ] - [ -0.0016033600000000, 0.0009295500000000, -0.0050071200000000 ] - [ 0.0188626200000000, 0.0228274500000000, -0.0060267000000000 ] - [ 0.0001150600000000, -0.0015261300000000, -0.0004198400000000 ] - [ 0.0000736900000000, -0.0003136400000000, 0.0004471000000000 ] - [ 0.0054438700000000, -0.0004236800000000, -0.0095087800000000 ] - [ -0.0319873300000000, -0.0244425700000000, -0.0076229700000000 ] - [ 0.0000756700000000, 0.0000450900000000, -0.0000457300000000 ] - [ -0.0000821700000000, 0.0000572900000000, -0.0001153300000000 ] - [ -0.0000215000000000, 0.0000283400000000, 0.0000874900000000 ] - [ 0.0001160500000000, -0.0000407600000000, -0.0000149700000000 ] - [ 0.0007616700000000, -0.0004594900000000, -0.0009119900000000 ] - [ -0.0005868100000000, -0.0006582900000000, 0.0009005700000000 ] - [ 0.0017724600000000, 0.0023965700000000, -0.0023100300000000 ] - [ -0.0004183400000000, -0.0002031200000000, -0.0003457400000000 ] - [ 0.0000851400000000, 0.0000042600000000, -0.0000731500000000 ] - [ 0.0000167300000000, 0.0000241600000000, -0.0003773500000000 ] - [ 0.0000052500000000, 0.0000546000000000, 0.0002184600000000 ] - [ 0.0000781500000000, 0.0000376500000000, 0.0000649400000000 ] - [ 0.0278743800000000, 0.0365944600000000, 0.1220307900000000 ] - [ 0.0003813000000000, 0.0013772900000000, -0.0031065600000000 ] - [ -0.0001155300000000, 0.0002331400000000, 0.0004686100000000 ] - [ 0.0002241200000000, -0.0000918900000000, -0.0005793400000000 ] - [ -0.0002709500000000, -0.0001645500000000, -0.0004726200000000 ] - [ 0.0001898600000000, 0.0000888100000000, 0.0004316700000000 ] - [ 0.0001091200000000, 0.0015944900000000, -0.0083520200000000 ] - [ 0.0006105200000000, 0.0029903500000000, 0.0113828400000000 ] - [ -0.0006049500000000, 0.0001645500000000, 0.0001204800000000 ] - [ -0.0001602900000000, 0.0001993400000000, -0.0011381500000000 ] - [ -0.0022038800000000, -0.0039586300000000, 0.0024806300000000 ] - [ 0.0003067900000000, 0.0004989400000000, -0.0006967800000000 ] - [ 0.0000390800000000, 0.0003381400000000, -0.0001870400000000 ] - [ 0.0001197200000000, -0.0002184900000000, 0.0000343500000000 ] - [ 0.0000108600000000, 0.0002284800000000, 0.0000836700000000 ] - [ -0.0000302900000000, -0.0002684300000000, 0.0000825800000000 ] - [ 0.0000910100000000, 0.0000276100000000, 0.0003389800000000 ] - [ -0.0000380600000000, -0.0000476400000000, 0.0004013700000000 ] - [ 0.0000324200000000, 0.0000006100000000, -0.0003565500000000 ] - [ -0.0000190200000000, -0.0000105100000000, -0.0003262100000000 ] - [ -0.0048734900000000, 0.0048877000000000, 0.0015369600000000 ] - [ 0.0000786400000000, -0.0002764900000000, 0.0000176300000000 ] - [ 0.0047309300000000, -0.0027233500000000, 0.0038545900000000 ] - [ 0.0000513400000000, -0.0002873000000000, -0.0003089300000000 ] - [ -0.0000456300000000, -0.0002348700000000, -0.0002199700000000 ] - [ -0.0000109500000000, -0.0001338200000000, 0.0004131200000000 ] - [ 0.0000245200000000, -0.0000640400000000, 0.0000077500000000 ] - [ 0.0003851700000000, -0.0001986300000000, 0.0002226700000000 ] - [ -0.0001944500000000, 0.0000047900000000, 0.0022421900000000 ] - [ 0.0000743100000000, 0.0000689400000000, -0.0005562600000000 ] - [ -0.0005265100000000, -0.0002027700000000, 0.0021537800000000 ] - [ 0.0002387800000000, -0.0004940400000000, -0.0009240900000000 ] - [ 0.0001692500000000, 0.0000766200000000, -0.0001427500000000 ] - [ -0.0001810600000000, -0.0000823400000000, -0.0001684100000000 ] - [ -0.0001951300000000, 0.0000890400000000, 0.0005218000000000 ] - [ 0.0002516700000000, -0.0000833800000000, 0.0001262600000000 ] - [ 0.0000171300000000, -0.0000458100000000, -0.0000934100000000 ] - [ 0.0002234100000000, 0.0000967500000000, 0.0002103500000000 ] - [ 0.0001999700000000, -0.0001036800000000, -0.0001552100000000 ] - [ -0.0002355700000000, 0.0000477300000000, -0.0001853100000000 ] - [ 0.0008120200000000, -0.0001608900000000, 0.0016795200000000 ] - [ -0.0000547200000000, -0.0000194700000000, -0.0001221300000000 ] - [ 0.0001849000000000, -0.0000318800000000, 0.0000971800000000 ] - [ -0.0004729000000000, -0.0005378600000000, -0.0009120400000000 ] - [ -0.0000710900000000, -0.0000238400000000, 0.0026662600000000 ] - [ -0.0001190700000000, 0.0000867600000000, -0.0008442500000000 ] - [ 0.0008138400000000, -0.0031280900000000, 0.0095792100000000 ] - [ -0.0063652400000000, -0.0083956700000000, -0.0593879100000000 ] - [ -0.0000728800000000, -0.0000329700000000, -0.0000352300000000 ] - [ -0.0000706800000000, -0.0000746900000000, 0.0002241600000000 ] - [ 0.0001404700000000, -0.0009399500000000, 0.0037290100000000 ] - [ 0.0025082900000000, 0.0008189300000000, 0.0000486600000000 ] - [ -0.0002019100000000, -0.0002385000000000, -0.0000015200000000 ] - [ -0.0000479100000000, 0.0000259400000000, -0.0002461900000000 ] - [ -0.0000188000000000, -0.0000552900000000, 0.0001102000000000 ] - [ 0.0000484200000000, 0.0001079500000000, 0.0000415800000000 ] - [ 0.0017647800000000, -0.0000910600000000, -0.0085794600000000 ] - [ -0.0006717100000000, 0.0007309200000000, 0.0003988100000000 ] - [ 0.0003341800000000, 0.0004160700000000, 0.0000502100000000 ] - [ -0.0005044600000000, 0.0003264900000000, -0.0004016700000000 ] - [ -0.0002974200000000, -0.0000182000000000, 0.0000214100000000 ] - [ 0.0008276700000000, -0.0005213000000000, -0.0002151400000000 ] - [ 0.0004632700000000, 0.0000792100000000, 0.0002086500000000 ] - [ -0.0011035800000000, -0.0028458900000000, -0.0004914600000000 ] - [ 0.0049346000000000, -0.0025137600000000, 0.0010631500000000 ] - [ -0.0198390500000000, -0.0152667300000000, -0.0416418400000000 ] - [ 0.0000599300000000, 0.0003351100000000, 0.0005438900000000 ] - [ 0.0005535900000000, 0.0003603200000000, -0.0002020200000000 ] - [ -0.0004823300000000, 0.0005099800000000, -0.0001999300000000 ] - [ -0.0001510600000000, 0.0001488000000000, 0.0003096300000000 ] - [ -0.0017336100000000, -0.0003702100000000, -0.0007103900000000 ] - [ 0.0011235800000000, -0.0040440300000000, -0.0095142200000000 ] - [ 0.0021704100000000, -0.0027364800000000, 0.0021679600000000 ] - [ -0.0002708400000000, 0.0006402500000000, 0.0001052700000000 ] - [ -0.0032062100000000, -0.0020441400000000, 0.0019819200000000 ] - [ -0.0003066600000000, 0.0000597900000000, -0.0000357600000000 ] - [ 0.0002334700000000, 0.0000671200000000, -0.0003472100000000 ] - [ -0.0001270300000000, -0.0001019600000000, -0.0001407100000000 ] - [ -0.0001953000000000, 0.0000982700000000, 0.0002813200000000 ] - [ -0.0008124200000000, -0.0006883900000000, -0.0002929500000000 ] - [ -0.0000962000000000, -0.0001274700000000, 0.0001126400000000 ] - [ 0.0011122300000000, 0.0001711900000000, 0.0008571300000000 ] - [ 0.0001437200000000, 0.0000343400000000, -0.0001373000000000 ] - [ -0.0001008700000000, 0.0000993700000000, -0.0001857500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0586973000000000, -0.0002513700000000, 0.0005577600000000 ] - [ 0.0071660500000000, -0.0002683500000000, -0.0000856600000000 ] - [ 0.0033984500000000, 0.0002570300000000, 0.0000907800000000 ] - [ 0.0007688200000000, -0.0002547600000000, 0.0000847300000000 ] - [ 0.0660341600000000, -0.0005223700000000, -0.0006146300000000 ] - [ 0.0132353500000000, -0.0000199500000000, 0.0003767200000000 ] - [ 0.0027084200000000, 0.0000138100000000, -0.0003464800000000 ] - [ 0.0022813800000000, -0.0000152600000000, -0.0003489200000000 ] - [ -0.0013916700000000, -0.0014601400000000, -0.0012721500000000 ] - [ -0.0014368600000000, -0.0019493300000000, 0.0013195100000000 ] - [ -0.0026660700000000, -0.0027550900000000, 0.0026165800000000 ] - [ -0.0015432000000000, -0.0017221600000000, -0.0010417000000000 ] - [ -0.0016045400000000, 0.0016410300000000, 0.0011463700000000 ] - [ -0.0025754600000000, 0.0028385900000000, -0.0025047000000000 ] - [ -0.0013543200000000, 0.0018698600000000, -0.0014244500000000 ] - [ -0.0014554100000000, 0.0015367600000000, 0.0011583300000000 ] - [ -0.0021749100000000, -0.0020532500000000, 0.0001575800000000 ] - [ -0.0044422500000000, -0.0077525700000000, 0.0005033500000000 ] - [ 0.0012334200000000, -0.0015676300000000, 0.0002887500000000 ] - [ -0.0024073800000000, -0.0003675200000000, 0.0000177600000000 ] - [ 0.0023965600000000, 0.0008175500000000, -0.0000790100000000 ] - [ 0.0026969900000000, 0.0010057800000000, -0.0002756400000000 ] - [ 0.0072249600000000, -0.0017225100000000, -0.0006240400000000 ] - [ 0.2116032000000000, -0.1141491600000000, -0.0068784200000000 ] - [ 0.2001792200000000, 0.1052528500000000, 0.0071393500000000 ] - [ 0.0075998700000000, 0.0018794800000000, 0.0009465900000000 ] - [ 0.0030640300000000, -0.0011755100000000, -0.0000282000000000 ] - [ 0.0020316300000000, -0.0006522000000000, -0.0002286500000000 ] - [ -0.0022588200000000, 0.0020150100000000, -0.0003451000000000 ] - [ -0.0043323500000000, 0.0077611700000000, -0.0007043700000000 ] - [ 0.0013320400000000, 0.0015343000000000, -0.0000976800000000 ] - [ -0.0024870200000000, 0.0004076100000000, 0.0001710400000000 ] - [ -0.0018813900000000, 0.0002687900000000, -0.0000974000000000 ] - [ -0.0017276500000000, -0.0002715400000000, -0.0000990800000000 ] - [ -0.0027011100000000, 0.0002700600000000, 0.0000970200000000 ] - [ -0.0021364100000000, -0.0002674300000000, 0.0000960200000000 ] - [ -0.0020809600000000, 0.0000147400000000, 0.0003448500000000 ] - [ -0.0020271500000000, -0.0000168200000000, 0.0003463000000000 ] - [ -0.0028335900000000, 0.0000154200000000, -0.0003447800000000 ] - [ -0.0026129100000000, -0.0000141100000000, -0.0003454600000000 ] - [ -0.0001291100000000, -0.0005902800000000, 0.0002596000000000 ] - [ -0.0062655800000000, -0.0030336100000000, 0.0001346800000000 ] - [ -0.0003776200000000, -0.0003842800000000, -0.0003504500000000 ] - [ -0.0047857000000000, -0.0045694600000000, 0.0022614700000000 ] - [ -0.0048451900000000, 0.0044932900000000, -0.0021322800000000 ] - [ -0.0003055800000000, 0.0004513100000000, 0.0004589900000000 ] - [ -0.0061897800000000, 0.0029591200000000, -0.0002513100000000 ] - [ -0.0002050200000000, 0.0006571400000000, -0.0003677600000000 ] - [ 0.0011217500000000, -0.0006058900000000, -0.0004783900000000 ] - [ -0.0041116200000000, -0.0028367500000000, 0.0000632300000000 ] - [ -0.0009343900000000, -0.0005524100000000, 0.0002604100000000 ] - [ -0.0006008200000000, -0.0047313800000000, 0.0019737100000000 ] - [ -0.0029962600000000, -0.0007775700000000, 0.0000441500000000 ] - [ -0.0038560600000000, -0.0009350700000000, -0.0001926900000000 ] - [ -0.0023149800000000, 0.0008286400000000, 0.0001664900000000 ] - [ -0.0022383800000000, 0.0007785600000000, 0.0002047100000000 ] - [ -0.0025959700000000, -0.0009461000000000, 0.0000983400000000 ] - [ -0.0019600300000000, -0.0006683800000000, 0.0001370200000000 ] - [ -0.0034984100000000, 0.0007753400000000, -0.0001110900000000 ] - [ -0.0033535900000000, 0.0009437100000000, -0.0003476600000000 ] - [ 0.0010180700000000, 0.0005668100000000, 0.0002859800000000 ] - [ -0.0040010100000000, 0.0028671300000000, -0.0002495900000000 ] - [ -0.0008500200000000, 0.0005099600000000, -0.0000721100000000 ] - [ -0.0006561300000000, 0.0047343100000000, -0.0017662500000000 ] - [ -0.5721189700000000, 0.0097646000000000, 0.0001102100000000 ] - [ -0.0125709400000000, 0.0001311900000000, -0.0000926900000000 ] - [ -0.0051264600000000, -0.0001083200000000, 0.0000766800000000 ] - [ -0.0045081800000000, 0.0001132100000000, 0.0000777000000000 ] - [ 0.0007237100000000, 0.0045269700000000, -0.0012106200000000 ] - [ 0.0062217100000000, 0.0039935600000000, -0.0004647000000000 ] - [ 0.0062025300000000, -0.0038837800000000, 0.0004602600000000 ] - [ 0.0007149800000000, -0.0046385100000000, 0.0012106800000000 ] - [ 0.0041708500000000, -0.0001130900000000, -0.0000688600000000 ] - [ 0.0036568200000000, 0.0001184100000000, -0.0000679700000000 ] - [ 0.0060847500000000, -0.0001165700000000, 0.0000675700000000 ] - [ 0.0053406100000000, 0.0001122500000000, 0.0000693700000000 ] - [ 0.0005536700000000, 0.0007020500000000, 0.0000926700000000 ] - [ 0.0082952100000000, 0.0069742200000000, -0.0004892100000000 ] - [ 0.0082123000000000, -0.0068708500000000, 0.0004845400000000 ] - [ 0.0005624700000000, -0.0008032200000000, -0.0000916700000000 ] - [ 0.0030979300000000, 0.0004440100000000, 0.0000478200000000 ] - [ -0.0031658400000000, 0.0076213700000000, -0.0049136900000000 ] - [ 0.0036155000000000, -0.0004470200000000, -0.0000463300000000 ] - [ -0.0037068000000000, -0.0075910300000000, 0.0048905700000000 ] - [ -0.0023688000000000, -0.0016670800000000, -0.0014729700000000 ] - [ -0.0023925900000000, -0.0012010300000000, -0.0004531700000000 ] - [ 0.0072206000000000, -0.0127478800000000, -0.0223744500000000 ] - [ 0.0119975400000000, -0.0112366400000000, -0.0293324000000000 ] - [ 0.0119559800000000, 0.0110811700000000, 0.0299828500000000 ] - [ 0.0073306400000000, 0.0128103400000000, 0.0226045200000000 ] - [ -0.0022079900000000, 0.0010196600000000, 0.0001159600000000 ] - [ -0.0025634800000000, 0.0018737400000000, 0.0011428200000000 ] - [ -0.0051837700000000, 0.0031510400000000, -0.0055688300000000 ] - [ 0.0041998000000000, 0.0009480200000000, 0.0009288300000000 ] - [ -0.0046166600000000, -0.0031194800000000, 0.0055147000000000 ] - [ 0.0036697300000000, -0.0009431200000000, -0.0009213100000000 ] - [ 0.0047678100000000, -0.0006288000000000, 0.0000724400000000 ] - [ 0.0043942800000000, -0.0000713000000000, 0.0007243600000000 ] - [ 0.0023467500000000, -0.0007269800000000, 0.0008031300000000 ] - [ 0.0025410600000000, -0.0006592300000000, 0.0002042300000000 ] - [ 0.0023664200000000, 0.0004784900000000, 0.0001342000000000 ] - [ 0.0025257000000000, 0.0009235400000000, -0.0004670800000000 ] - [ 0.0045807000000000, -0.0001198000000000, -0.0010713900000000 ] - [ 0.0045914000000000, 0.0008009700000000, -0.0004108100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1171920900000000, -0.1005022600000000 ] - [ 0.0000000000000000, 0.0018958000000000, 0.0042220400000000 ] - [ 0.0000000000000000, -0.0042231400000000, -0.0020855800000000 ] - [ 0.0000000000000000, -0.0062590800000000, 0.0045203200000000 ] - [ 0.0000000000000000, 0.1210961600000000, 0.1189221800000000 ] - [ 0.0000000000000000, 0.0023323300000000, -0.0074740200000000 ] - [ 0.0000000000000000, -0.0022402500000000, -0.0005671400000000 ] - [ 0.0000000000000000, -0.0028362000000000, -0.0011988700000000 ] - [ -0.0006135200000000, -0.0000682100000000, -0.0005502200000000 ] - [ -0.0006142500000000, -0.0022588600000000, 0.0009670000000000 ] - [ -0.0014776500000000, -0.0006460400000000, 0.0014957200000000 ] - [ -0.0005017000000000, -0.0018247500000000, -0.0008257100000000 ] - [ 0.0005017000000000, -0.0018247500000000, -0.0008257100000000 ] - [ 0.0014776500000000, -0.0006460400000000, 0.0014957200000000 ] - [ 0.0006142500000000, -0.0022588600000000, 0.0009670000000000 ] - [ 0.0006135200000000, -0.0000682100000000, -0.0005502200000000 ] - [ -0.0008268000000000, -0.0010555300000000, -0.0000422800000000 ] - [ -0.0030560800000000, -0.0044101300000000, 0.0002695900000000 ] - [ -0.0002686900000000, -0.0011803400000000, 0.0004923900000000 ] - [ -0.0008501600000000, -0.0006126200000000, 0.0001033400000000 ] - [ -0.0021515400000000, -0.0033946000000000, -0.0002591700000000 ] - [ -0.0007992400000000, -0.0035884200000000, -0.0001724500000000 ] - [ 0.0000776700000000, 0.0082616300000000, -0.0028451100000000 ] - [ -0.1010599700000000, 0.1212822800000000, 0.0091246100000000 ] - [ 0.1010599700000000, 0.1212822800000000, 0.0091246100000000 ] - [ -0.0000776700000000, 0.0082616300000000, -0.0028451100000000 ] - [ 0.0007992400000000, -0.0035884200000000, -0.0001724500000000 ] - [ 0.0021515400000000, -0.0033946000000000, -0.0002591700000000 ] - [ 0.0008268000000000, -0.0010555300000000, -0.0000422800000000 ] - [ 0.0030560800000000, -0.0044101300000000, 0.0002695900000000 ] - [ 0.0002686900000000, -0.0011803400000000, 0.0004923900000000 ] - [ 0.0008501600000000, -0.0006126200000000, 0.0001033400000000 ] - [ 0.0000000000000000, -0.0002461400000000, 0.0001770100000000 ] - [ 0.0000000000000000, -0.0004615400000000, -0.0001782800000000 ] - [ 0.0000000000000000, 0.0007930500000000, 0.0002989200000000 ] - [ 0.0000000000000000, -0.0001122100000000, 0.0000048800000000 ] - [ 0.0000000000000000, -0.0002934800000000, 0.0003454600000000 ] - [ 0.0000000000000000, -0.0001320200000000, 0.0003536800000000 ] - [ 0.0000000000000000, 0.0003840900000000, -0.0004241700000000 ] - [ 0.0000000000000000, 0.0000928000000000, -0.0002709800000000 ] - [ -0.0018085800000000, -0.0010439000000000, -0.0002549100000000 ] - [ 0.0020588900000000, 0.0045558700000000, -0.0013475900000000 ] - [ -0.0017322500000000, -0.0007954100000000, 0.0003058500000000 ] - [ -0.0000650700000000, 0.0059024900000000, -0.0009187500000000 ] - [ 0.0000650700000000, 0.0059024900000000, -0.0009187500000000 ] - [ 0.0017322500000000, -0.0007954100000000, 0.0003058500000000 ] - [ -0.0020588900000000, 0.0045558700000000, -0.0013475900000000 ] - [ 0.0018085800000000, -0.0010439000000000, -0.0002549100000000 ] - [ -0.0038546800000000, -0.0013372800000000, 0.0002055400000000 ] - [ -0.0019888700000000, 0.0014256800000000, -0.0001410200000000 ] - [ -0.0017702400000000, 0.0008617200000000, 0.0000051600000000 ] - [ -0.0086519700000000, 0.0025367900000000, -0.0015436500000000 ] - [ 0.0001162600000000, 0.0005093200000000, -0.0000268100000000 ] - [ 0.0000334300000000, 0.0003923600000000, -0.0002417000000000 ] - [ -0.0002836800000000, -0.0003614600000000, 0.0002118100000000 ] - [ 0.0003314000000000, -0.0005379800000000, 0.0001580200000000 ] - [ -0.0003314000000000, -0.0005379800000000, 0.0001580200000000 ] - [ 0.0002836800000000, -0.0003614600000000, 0.0002118100000000 ] - [ -0.0000334300000000, 0.0003923600000000, -0.0002417000000000 ] - [ -0.0001162600000000, 0.0005093200000000, -0.0000268100000000 ] - [ 0.0038546800000000, -0.0013372800000000, 0.0002055400000000 ] - [ 0.0019888700000000, 0.0014256800000000, -0.0001410200000000 ] - [ 0.0017702400000000, 0.0008617200000000, 0.0000051600000000 ] - [ 0.0086519700000000, 0.0025367900000000, -0.0015436500000000 ] - [ 0.0000000000000000, -0.4818623400000000, -0.0186106700000000 ] - [ 0.0000000000000000, -0.0164266100000000, 0.0025464000000000 ] - [ 0.0000000000000000, 0.0070718400000000, 0.0026561600000000 ] - [ 0.0000000000000000, 0.0081998500000000, -0.0022636900000000 ] - [ 0.0005515600000000, 0.0013688500000000, -0.0005273100000000 ] - [ 0.0037252200000000, 0.0040146700000000, -0.0003208300000000 ] - [ -0.0037252200000000, 0.0040146700000000, -0.0003208300000000 ] - [ -0.0005515600000000, 0.0013688500000000, -0.0005273100000000 ] - [ 0.0000000000000000, 0.0007442600000000, -0.0003107000000000 ] - [ 0.0000000000000000, 0.0004366400000000, 0.0000192000000000 ] - [ 0.0000000000000000, -0.0010754100000000, -0.0000538700000000 ] - [ 0.0000000000000000, -0.0002141100000000, 0.0001219400000000 ] - [ 0.0046753900000000, 0.0009881100000000, -0.0000917000000000 ] - [ 0.0068135200000000, -0.0101953800000000, 0.0001028900000000 ] - [ -0.0068135200000000, -0.0101953800000000, 0.0001028900000000 ] - [ -0.0046753900000000, 0.0009881100000000, -0.0000917000000000 ] - [ 0.0003252600000000, 0.0004327200000000, -0.0000383400000000 ] - [ 0.0025142300000000, 0.0063803400000000, -0.0028952600000000 ] - [ -0.0003252600000000, 0.0004327200000000, -0.0000383400000000 ] - [ -0.0025142300000000, 0.0063803400000000, -0.0028952600000000 ] - [ -0.0027365800000000, 0.0044269400000000, 0.0003461400000000 ] - [ 0.0009484600000000, 0.0031796300000000, 0.0003847900000000 ] - [ -0.0087895200000000, 0.0033695700000000, 0.0150785000000000 ] - [ -0.0080795500000000, -0.0167297400000000, -0.0076884200000000 ] - [ 0.0080795500000000, -0.0167297400000000, -0.0076884200000000 ] - [ 0.0087895200000000, 0.0033695700000000, 0.0150785000000000 ] - [ -0.0009484600000000, 0.0031796300000000, 0.0003847900000000 ] - [ 0.0027365800000000, 0.0044269400000000, 0.0003461400000000 ] - [ 0.0144898500000000, 0.0086247400000000, -0.0087076600000000 ] - [ 0.0007609400000000, -0.0007610200000000, -0.0002682700000000 ] - [ -0.0144898500000000, 0.0086247400000000, -0.0087076600000000 ] - [ -0.0007609400000000, -0.0007610200000000, -0.0002682700000000 ] - [ -0.0010938200000000, -0.0004315100000000, -0.0000984900000000 ] - [ -0.0001461400000000, -0.0013643600000000, -0.0000893200000000 ] - [ -0.0009568100000000, 0.0009564800000000, 0.0005206700000000 ] - [ 0.0000449400000000, 0.0011992100000000, -0.0000010700000000 ] - [ -0.0000449400000000, 0.0011992100000000, -0.0000010700000000 ] - [ 0.0009568100000000, 0.0009564800000000, 0.0005206700000000 ] - [ 0.0001461400000000, -0.0013643600000000, -0.0000893200000000 ] - [ 0.0010938200000000, -0.0004315100000000, -0.0000984900000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1142087900000000, 0.0951764900000000 ] - [ 0.0000000000000000, -0.0024813500000000, -0.0044715000000000 ] - [ 0.0000000000000000, 0.0047745000000000, 0.0022816700000000 ] - [ 0.0000000000000000, 0.0057618600000000, -0.0043540900000000 ] - [ 0.0000000000000000, -0.1203252200000000, -0.1142396900000000 ] - [ 0.0000000000000000, -0.0024164000000000, 0.0082466500000000 ] - [ 0.0000000000000000, 0.0022743500000000, -0.0001153200000000 ] - [ 0.0000000000000000, 0.0027617200000000, 0.0004624600000000 ] - [ 0.0006837700000000, 0.0001270000000000, 0.0004317300000000 ] - [ 0.0005511600000000, 0.0021870200000000, -0.0010797500000000 ] - [ 0.0013972000000000, 0.0006975800000000, -0.0013766700000000 ] - [ 0.0005857000000000, 0.0017552000000000, 0.0009395000000000 ] - [ -0.0005857000000000, 0.0017552000000000, 0.0009395000000000 ] - [ -0.0013972000000000, 0.0006975800000000, -0.0013766700000000 ] - [ -0.0005511600000000, 0.0021870200000000, -0.0010797500000000 ] - [ -0.0006837700000000, 0.0001270000000000, 0.0004317300000000 ] - [ 0.0009152400000000, 0.0010102500000000, -0.0001447000000000 ] - [ 0.0029939200000000, 0.0044450200000000, -0.0004541400000000 ] - [ 0.0001934400000000, 0.0011314500000000, -0.0003040200000000 ] - [ 0.0009505800000000, 0.0006414800000000, 0.0000829000000000 ] - [ 0.0024981000000000, 0.0035534600000000, -0.0000633800000000 ] - [ 0.0004499500000000, 0.0034180900000000, -0.0001237000000000 ] - [ -0.0004215600000000, -0.0081576000000000, 0.0031928200000000 ] - [ 0.1061911700000000, -0.1233114500000000, -0.0087737100000000 ] - [ -0.1061911700000000, -0.1233114500000000, -0.0087737100000000 ] - [ 0.0004215600000000, -0.0081576000000000, 0.0031928200000000 ] - [ -0.0004499500000000, 0.0034180900000000, -0.0001237000000000 ] - [ -0.0024981000000000, 0.0035534600000000, -0.0000633800000000 ] - [ -0.0009152400000000, 0.0010102500000000, -0.0001447000000000 ] - [ -0.0029939200000000, 0.0044450200000000, -0.0004541400000000 ] - [ -0.0001934400000000, 0.0011314500000000, -0.0003040200000000 ] - [ -0.0009505800000000, 0.0006414800000000, 0.0000829000000000 ] - [ 0.0000000000000000, 0.0007859000000000, -0.0003740300000000 ] - [ 0.0000000000000000, -0.0000758400000000, -0.0000175500000000 ] - [ 0.0000000000000000, -0.0002538300000000, -0.0001048600000000 ] - [ 0.0000000000000000, -0.0004297600000000, 0.0001926700000000 ] - [ 0.0000000000000000, 0.0003246700000000, 0.0003454300000000 ] - [ 0.0000000000000000, 0.0001013700000000, 0.0003390700000000 ] - [ 0.0000000000000000, -0.0003524000000000, -0.0002670000000000 ] - [ 0.0000000000000000, -0.0001259900000000, -0.0004207600000000 ] - [ 0.0018780200000000, 0.0011273900000000, 0.0001518300000000 ] - [ -0.0020925300000000, -0.0046010200000000, 0.0012270400000000 ] - [ 0.0016544200000000, 0.0008772600000000, -0.0002003300000000 ] - [ 0.0001611100000000, -0.0059474100000000, 0.0010306000000000 ] - [ -0.0001611100000000, -0.0059474100000000, 0.0010306000000000 ] - [ -0.0016544200000000, 0.0008772600000000, -0.0002003300000000 ] - [ 0.0020925300000000, -0.0046010200000000, 0.0012270400000000 ] - [ -0.0018780200000000, 0.0011273900000000, 0.0001518300000000 ] - [ 0.0039603700000000, 0.0013240600000000, -0.0003947800000000 ] - [ 0.0018871900000000, -0.0013727000000000, -0.0000484200000000 ] - [ 0.0016819000000000, -0.0008916800000000, 0.0001823700000000 ] - [ 0.0086663200000000, -0.0024604100000000, 0.0017465500000000 ] - [ 0.0002390500000000, -0.0003476200000000, -0.0002755100000000 ] - [ -0.0003878200000000, -0.0005576800000000, -0.0000616800000000 ] - [ -0.0000748000000000, 0.0005264900000000, 0.0000918300000000 ] - [ 0.0000277600000000, 0.0003750900000000, 0.0001454400000000 ] - [ -0.0000277600000000, 0.0003750900000000, 0.0001454400000000 ] - [ 0.0000748000000000, 0.0005264900000000, 0.0000918300000000 ] - [ 0.0003878200000000, -0.0005576800000000, -0.0000616800000000 ] - [ -0.0002390500000000, -0.0003476200000000, -0.0002755100000000 ] - [ -0.0039603700000000, 0.0013240600000000, -0.0003947800000000 ] - [ -0.0018871900000000, -0.0013727000000000, -0.0000484200000000 ] - [ -0.0016819000000000, -0.0008916800000000, 0.0001823700000000 ] - [ -0.0086663200000000, -0.0024604100000000, 0.0017465500000000 ] - [ 0.0000000000000000, 0.4822160900000000, 0.0198018300000000 ] - [ 0.0000000000000000, 0.0168284800000000, -0.0026999100000000 ] - [ 0.0000000000000000, -0.0073074700000000, -0.0025388700000000 ] - [ 0.0000000000000000, -0.0079634700000000, 0.0024774800000000 ] - [ -0.0005685100000000, -0.0014524100000000, 0.0005229000000000 ] - [ -0.0037514700000000, -0.0039101400000000, 0.0003220700000000 ] - [ 0.0037514700000000, -0.0039101400000000, 0.0003220700000000 ] - [ 0.0005685100000000, -0.0014524100000000, 0.0005229000000000 ] - [ 0.0000000000000000, -0.0009730800000000, 0.0001738600000000 ] - [ 0.0000000000000000, -0.0002111200000000, -0.0001583800000000 ] - [ 0.0000000000000000, 0.0008434400000000, 0.0001922000000000 ] - [ 0.0000000000000000, 0.0004486200000000, 0.0000143400000000 ] - [ -0.0046839800000000, -0.0011174400000000, 0.0000904100000000 ] - [ -0.0067681000000000, 0.0102120100000000, -0.0000986900000000 ] - [ 0.0067681000000000, 0.0102120100000000, -0.0000986900000000 ] - [ 0.0046839800000000, -0.0011174400000000, 0.0000904100000000 ] - [ -0.0008506200000000, -0.0004287400000000, 0.0000355700000000 ] - [ -0.0020324800000000, -0.0063969600000000, 0.0029240900000000 ] - [ 0.0008506200000000, -0.0004287400000000, 0.0000355700000000 ] - [ 0.0020324800000000, -0.0063969600000000, 0.0029240900000000 ] - [ 0.0028793200000000, -0.0042271900000000, -0.0006722700000000 ] - [ -0.0011127500000000, -0.0033651700000000, -0.0007295000000000 ] - [ 0.0087140500000000, -0.0031285900000000, -0.0148138100000000 ] - [ 0.0083002400000000, 0.0165242100000000, 0.0079895000000000 ] - [ -0.0083002400000000, 0.0165242100000000, 0.0079895000000000 ] - [ -0.0087140500000000, -0.0031285900000000, -0.0148138100000000 ] - [ 0.0011127500000000, -0.0033651700000000, -0.0007295000000000 ] - [ -0.0028793200000000, -0.0042271900000000, -0.0006722700000000 ] - [ -0.0149690300000000, -0.0086550900000000, 0.0085972000000000 ] - [ -0.0002391900000000, 0.0007533500000000, 0.0002681400000000 ] - [ 0.0149690300000000, -0.0086550900000000, 0.0085972000000000 ] - [ 0.0002391900000000, 0.0007533500000000, 0.0002681400000000 ] - [ 0.0012677600000000, 0.0006247300000000, -0.0002420000000000 ] - [ -0.0000291500000000, 0.0011803700000000, -0.0002483900000000 ] - [ 0.0007741800000000, -0.0007759700000000, -0.0001821700000000 ] - [ 0.0001397400000000, -0.0013843600000000, 0.0003440300000000 ] - [ -0.0001397400000000, -0.0013843600000000, 0.0003440300000000 ] - [ -0.0007741800000000, -0.0007759700000000, -0.0001821700000000 ] - [ 0.0000291500000000, 0.0011803700000000, -0.0002483900000000 ] - [ -0.0012677600000000, 0.0006247300000000, -0.0002420000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0934209700000000, 0.1777211600000000 ] - [ 0.0000000000000000, 0.0029839900000000, -0.0038670000000000 ] - [ 0.0000000000000000, 0.0016578200000000, 0.0014658600000000 ] - [ 0.0000000000000000, 0.0076456600000000, -0.0103496300000000 ] - [ 0.0000000000000000, 0.1340200900000000, 0.2703848600000000 ] - [ 0.0000000000000000, -0.0002482900000000, -0.0047546900000000 ] - [ 0.0000000000000000, 0.0005384900000000, -0.0004145700000000 ] - [ 0.0000000000000000, -0.0047492200000000, -0.0037057400000000 ] - [ 0.0003449600000000, 0.0000570100000000, -0.0001088700000000 ] - [ 0.0001402800000000, 0.0005613900000000, -0.0003044800000000 ] - [ 0.0003111600000000, 0.0005006200000000, 0.0000952400000000 ] - [ 0.0000971800000000, 0.0003838900000000, 0.0002705200000000 ] - [ -0.0000971800000000, 0.0003838900000000, 0.0002705200000000 ] - [ -0.0003111600000000, 0.0005006200000000, 0.0000952400000000 ] - [ -0.0001402800000000, 0.0005613900000000, -0.0003044800000000 ] - [ -0.0003449600000000, 0.0000570100000000, -0.0001088700000000 ] - [ 0.0003717400000000, 0.0002826200000000, -0.0001611400000000 ] - [ 0.0007389900000000, 0.0018548200000000, -0.0005408500000000 ] - [ 0.0001852200000000, 0.0003888900000000, -0.0002954000000000 ] - [ 0.0002202700000000, 0.0001763400000000, 0.0001456400000000 ] - [ 0.0005165400000000, 0.0008574800000000, -0.0028882200000000 ] - [ -0.0001028400000000, 0.0016276600000000, 0.0006240300000000 ] - [ -0.0001953000000000, 0.0014047700000000, -0.0093513200000000 ] - [ -0.0042083100000000, 0.0068559000000000, 0.0597292500000000 ] - [ 0.0042083100000000, 0.0068559000000000, 0.0597292500000000 ] - [ 0.0001953000000000, 0.0014047700000000, -0.0093513200000000 ] - [ 0.0001028400000000, 0.0016276600000000, 0.0006240300000000 ] - [ -0.0005165400000000, 0.0008574800000000, -0.0028882200000000 ] - [ -0.0003717400000000, 0.0002826200000000, -0.0001611400000000 ] - [ -0.0007389900000000, 0.0018548200000000, -0.0005408500000000 ] - [ -0.0001852200000000, 0.0003888900000000, -0.0002954000000000 ] - [ -0.0002202700000000, 0.0001763400000000, 0.0001456400000000 ] - [ 0.0000000000000000, 0.0004042700000000, -0.0001787700000000 ] - [ 0.0000000000000000, -0.0002346300000000, -0.0000672100000000 ] - [ 0.0000000000000000, 0.0001954200000000, 0.0001654100000000 ] - [ 0.0000000000000000, -0.0003171800000000, 0.0000969000000000 ] - [ 0.0000000000000000, 0.0001060300000000, 0.0003757900000000 ] - [ 0.0000000000000000, 0.0000346400000000, 0.0002871100000000 ] - [ 0.0000000000000000, -0.0000909900000000, -0.0003248300000000 ] - [ 0.0000000000000000, -0.0000529800000000, -0.0003279700000000 ] - [ 0.0003483300000000, -0.0005326500000000, -0.0012951000000000 ] - [ -0.0004043800000000, -0.0014592700000000, 0.0019168500000000 ] - [ 0.0001488900000000, 0.0001211700000000, 0.0002432300000000 ] - [ 0.0023391600000000, -0.0022396500000000, 0.0012156900000000 ] - [ -0.0023391600000000, -0.0022396500000000, 0.0012156900000000 ] - [ -0.0001488900000000, 0.0001211700000000, 0.0002432300000000 ] - [ 0.0004043800000000, -0.0014592700000000, 0.0019168500000000 ] - [ -0.0003483300000000, -0.0005326500000000, -0.0012951000000000 ] - [ -0.0009752800000000, -0.0026620900000000, -0.0046256600000000 ] - [ 0.0008702400000000, -0.0001911500000000, 0.0000423200000000 ] - [ -0.0002203200000000, -0.0002739400000000, -0.0000703300000000 ] - [ 0.0049891000000000, -0.0005831300000000, 0.0073523400000000 ] - [ 0.0002311300000000, -0.0000175300000000, -0.0002175100000000 ] - [ -0.0001379600000000, -0.0002563700000000, 0.0000266600000000 ] - [ -0.0001714100000000, 0.0002054500000000, 0.0001098000000000 ] - [ 0.0001305800000000, 0.0000698100000000, 0.0001789500000000 ] - [ -0.0001305800000000, 0.0000698100000000, 0.0001789500000000 ] - [ 0.0001714100000000, 0.0002054500000000, 0.0001098000000000 ] - [ 0.0001379600000000, -0.0002563700000000, 0.0000266600000000 ] - [ -0.0002311300000000, -0.0000175300000000, -0.0002175100000000 ] - [ 0.0009752800000000, -0.0026620900000000, -0.0046256600000000 ] - [ -0.0008702400000000, -0.0001911500000000, 0.0000423200000000 ] - [ 0.0002203200000000, -0.0002739400000000, -0.0000703300000000 ] - [ -0.0049891000000000, -0.0005831300000000, 0.0073523400000000 ] - [ 0.0000000000000000, -0.0295886500000000, -0.6043380500000000 ] - [ 0.0000000000000000, -0.0025030800000000, 0.0154483800000000 ] - [ 0.0000000000000000, -0.0027215800000000, -0.0013417200000000 ] - [ 0.0000000000000000, -0.0022596900000000, 0.0121674300000000 ] - [ -0.0005050500000000, -0.0007084800000000, 0.0006020800000000 ] - [ -0.0008297800000000, -0.0007057200000000, -0.0001328000000000 ] - [ 0.0008297800000000, -0.0007057200000000, -0.0001328000000000 ] - [ 0.0005050500000000, -0.0007084800000000, 0.0006020800000000 ] - [ 0.0000000000000000, -0.0003580500000000, -0.0000251300000000 ] - [ 0.0000000000000000, 0.0000255200000000, -0.0000198300000000 ] - [ 0.0000000000000000, 0.0000088600000000, -0.0000114100000000 ] - [ 0.0000000000000000, 0.0001691600000000, 0.0000497300000000 ] - [ 0.0007583300000000, 0.0012486600000000, 0.0004025600000000 ] - [ -0.0038239400000000, 0.0028587800000000, -0.0025495400000000 ] - [ 0.0038239400000000, 0.0028587800000000, -0.0025495400000000 ] - [ -0.0007583300000000, 0.0012486600000000, 0.0004025600000000 ] - [ -0.0004256300000000, -0.0000978900000000, 0.0000808700000000 ] - [ -0.0009168000000000, -0.0016193000000000, -0.0005944100000000 ] - [ 0.0004256300000000, -0.0000978900000000, 0.0000808700000000 ] - [ 0.0009168000000000, -0.0016193000000000, -0.0005944100000000 ] - [ -0.0011804900000000, 0.0010097400000000, -0.0016866500000000 ] - [ -0.0008128600000000, -0.0012968100000000, 0.0001395500000000 ] - [ -0.0075230100000000, 0.0056006100000000, 0.0013496400000000 ] - [ -0.0328845500000000, -0.0064772100000000, 0.0137073900000000 ] - [ 0.0328845500000000, -0.0064772100000000, 0.0137073900000000 ] - [ 0.0075230100000000, 0.0056006100000000, 0.0013496400000000 ] - [ 0.0008128600000000, -0.0012968100000000, 0.0001395500000000 ] - [ 0.0011804900000000, 0.0010097400000000, -0.0016866500000000 ] - [ -0.0192076300000000, -0.0126469300000000, 0.0122134900000000 ] - [ 0.0002278200000000, 0.0002555900000000, -0.0001700800000000 ] - [ 0.0192076300000000, -0.0126469300000000, 0.0122134900000000 ] - [ -0.0002278200000000, 0.0002555900000000, -0.0001700800000000 ] - [ 0.0005531000000000, 0.0001831500000000, -0.0004004600000000 ] - [ 0.0003006000000000, 0.0003124700000000, 0.0003694300000000 ] - [ 0.0001869300000000, -0.0002616900000000, 0.0001844800000000 ] - [ 0.0001549900000000, -0.0004093100000000, 0.0001747700000000 ] - [ -0.0001549900000000, -0.0004093100000000, 0.0001747700000000 ] - [ -0.0001869300000000, -0.0002616900000000, 0.0001844800000000 ] - [ -0.0003006000000000, 0.0003124700000000, 0.0003694300000000 ] - [ -0.0005531000000000, 0.0001831500000000, -0.0004004600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.1022415200000000, -0.1879870000000000 ] - [ 0.0000000000000000, -0.0034792400000000, 0.0036883300000000 ] - [ 0.0000000000000000, -0.0011110800000000, -0.0012633900000000 ] - [ 0.0000000000000000, -0.0081382200000000, 0.0104923100000000 ] - [ 0.0000000000000000, -0.1242296400000000, -0.2547293300000000 ] - [ 0.0000000000000000, 0.0002368200000000, 0.0055016700000000 ] - [ 0.0000000000000000, -0.0004942300000000, -0.0002824900000000 ] - [ 0.0000000000000000, 0.0047035000000000, 0.0029839400000000 ] - [ -0.0002649000000000, 0.0000132000000000, -0.0000080500000000 ] - [ -0.0002147400000000, -0.0006308200000000, 0.0001943700000000 ] - [ -0.0003818000000000, -0.0004261000000000, 0.0000239700000000 ] - [ -0.0000246700000000, -0.0004548100000000, -0.0001610000000000 ] - [ 0.0000246700000000, -0.0004548100000000, -0.0001610000000000 ] - [ 0.0003818000000000, -0.0004261000000000, 0.0000239700000000 ] - [ 0.0002147400000000, -0.0006308200000000, 0.0001943700000000 ] - [ 0.0002649000000000, 0.0000132000000000, -0.0000080500000000 ] - [ -0.0002775900000000, -0.0003182200000000, -0.0000261300000000 ] - [ -0.0008263900000000, -0.0018250000000000, 0.0003491700000000 ] - [ -0.0002634300000000, -0.0004202000000000, 0.0004819900000000 ] - [ -0.0001308700000000, -0.0001390200000000, 0.0000419200000000 ] - [ -0.0001481800000000, -0.0006812200000000, 0.0025789000000000 ] - [ -0.0002539100000000, -0.0017801700000000, -0.0009271600000000 ] - [ -0.0001328400000000, -0.0012340300000000, 0.0096847100000000 ] - [ 0.0029872100000000, -0.0059242400000000, -0.0592679700000000 ] - [ -0.0029872100000000, -0.0059242400000000, -0.0592679700000000 ] - [ 0.0001328400000000, -0.0012340300000000, 0.0096847100000000 ] - [ 0.0002539100000000, -0.0017801700000000, -0.0009271600000000 ] - [ 0.0001481800000000, -0.0006812200000000, 0.0025789000000000 ] - [ 0.0002775900000000, -0.0003182200000000, -0.0000261300000000 ] - [ 0.0008263900000000, -0.0018250000000000, 0.0003491700000000 ] - [ 0.0002634300000000, -0.0004202000000000, 0.0004819900000000 ] - [ 0.0001308700000000, -0.0001390200000000, 0.0000419200000000 ] - [ 0.0000000000000000, 0.0001367600000000, -0.0000193100000000 ] - [ 0.0000000000000000, -0.0003045700000000, -0.0001292600000000 ] - [ 0.0000000000000000, 0.0003417900000000, 0.0000286800000000 ] - [ 0.0000000000000000, -0.0002223100000000, 0.0000988400000000 ] - [ 0.0000000000000000, -0.0000727100000000, 0.0003165700000000 ] - [ 0.0000000000000000, -0.0000673900000000, 0.0004055900000000 ] - [ 0.0000000000000000, 0.0001225500000000, -0.0003679000000000 ] - [ 0.0000000000000000, 0.0000203800000000, -0.0003640000000000 ] - [ -0.0002751100000000, 0.0006036700000000, 0.0011810200000000 ] - [ 0.0003572500000000, 0.0013886500000000, -0.0020229800000000 ] - [ -0.0002237100000000, -0.0000509100000000, -0.0001284600000000 ] - [ -0.0022512800000000, 0.0021670000000000, -0.0011142200000000 ] - [ 0.0022512800000000, 0.0021670000000000, -0.0011142200000000 ] - [ 0.0002237100000000, -0.0000509100000000, -0.0001284600000000 ] - [ -0.0003572500000000, 0.0013886500000000, -0.0020229800000000 ] - [ 0.0002751100000000, 0.0006036700000000, 0.0011810200000000 ] - [ 0.0010616800000000, 0.0026147600000000, 0.0044346900000000 ] - [ -0.0009563200000000, 0.0002306500000000, -0.0002315100000000 ] - [ 0.0001312000000000, 0.0002349700000000, 0.0002572800000000 ] - [ -0.0049134000000000, 0.0006267600000000, -0.0071521600000000 ] - [ 0.0001269300000000, 0.0001802400000000, -0.0000850900000000 ] - [ -0.0002186900000000, 0.0000913100000000, -0.0003304200000000 ] - [ -0.0001867600000000, -0.0000402300000000, 0.0001929800000000 ] - [ 0.0002278100000000, -0.0002330800000000, 0.0001242700000000 ] - [ -0.0002278100000000, -0.0002330800000000, 0.0001242700000000 ] - [ 0.0001867600000000, -0.0000402300000000, 0.0001929800000000 ] - [ 0.0002186900000000, 0.0000913100000000, -0.0003304200000000 ] - [ -0.0001269300000000, 0.0001802400000000, -0.0000850900000000 ] - [ -0.0010616800000000, 0.0026147600000000, 0.0044346900000000 ] - [ 0.0009563200000000, 0.0002306500000000, -0.0002315100000000 ] - [ -0.0001312000000000, 0.0002349700000000, 0.0002572800000000 ] - [ 0.0049134000000000, 0.0006267600000000, -0.0071521600000000 ] - [ 0.0000000000000000, 0.0088927600000000, 0.5990122600000000 ] - [ 0.0000000000000000, 0.0027435600000000, -0.0156530700000000 ] - [ 0.0000000000000000, 0.0024732200000000, 0.0014828200000000 ] - [ 0.0000000000000000, 0.0024820400000000, -0.0119989700000000 ] - [ 0.0004867000000000, 0.0006024900000000, -0.0006026100000000 ] - [ 0.0008262500000000, 0.0008062900000000, 0.0001318100000000 ] - [ -0.0008262500000000, 0.0008062900000000, 0.0001318100000000 ] - [ -0.0004867000000000, 0.0006024900000000, -0.0006026100000000 ] - [ 0.0000000000000000, 0.0001264300000000, -0.0001121400000000 ] - [ 0.0000000000000000, 0.0002031900000000, -0.0001183500000000 ] - [ 0.0000000000000000, -0.0002373100000000, 0.0001506600000000 ] - [ 0.0000000000000000, 0.0000615400000000, 0.0000872500000000 ] - [ -0.0007461600000000, -0.0013434100000000, -0.0004011900000000 ] - [ 0.0038162100000000, -0.0027680600000000, 0.0025579100000000 ] - [ -0.0038162100000000, -0.0027680600000000, 0.0025579100000000 ] - [ 0.0007461600000000, -0.0013434100000000, -0.0004011900000000 ] - [ -0.0000990300000000, 0.0000958800000000, -0.0000784800000000 ] - [ 0.0014238000000000, 0.0016094000000000, 0.0005673200000000 ] - [ 0.0000990300000000, 0.0000958800000000, -0.0000784800000000 ] - [ -0.0014238000000000, 0.0016094000000000, 0.0005673200000000 ] - [ 0.0013616600000000, -0.0008275000000000, 0.0013433400000000 ] - [ 0.0006332200000000, 0.0010991700000000, -0.0004756100000000 ] - [ 0.0074554000000000, -0.0054623300000000, -0.0010019100000000 ] - [ 0.0327538600000000, 0.0062970100000000, -0.0133099100000000 ] - [ -0.0327538600000000, 0.0062970100000000, -0.0133099100000000 ] - [ -0.0074554000000000, -0.0054623300000000, -0.0010019100000000 ] - [ -0.0006332200000000, 0.0010991700000000, -0.0004756100000000 ] - [ -0.0013616600000000, -0.0008275000000000, 0.0013433400000000 ] - [ 0.0187298600000000, 0.0127618800000000, -0.0122707800000000 ] - [ 0.0002944600000000, -0.0002565000000000, 0.0001683400000000 ] - [ -0.0187298600000000, 0.0127618800000000, -0.0122707800000000 ] - [ -0.0002944600000000, -0.0002565000000000, 0.0001683400000000 ] - [ -0.0003727300000000, 0.0000044000000000, 0.0000563200000000 ] - [ -0.0004812000000000, -0.0004935500000000, -0.0007063600000000 ] - [ -0.0003657700000000, 0.0004448800000000, 0.0001556900000000 ] - [ 0.0000256800000000, 0.0002221000000000, 0.0001641200000000 ] - [ -0.0000256800000000, 0.0002221000000000, 0.0001641200000000 ] - [ 0.0003657700000000, 0.0004448800000000, 0.0001556900000000 ] - [ 0.0004812000000000, -0.0004935500000000, -0.0007063600000000 ] - [ 0.0003727300000000, 0.0000044000000000, 0.0000563200000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001756200000000, -0.0002770400000000, -0.0000704600000000 ] - [ -0.0066341200000000, -0.0043977300000000, -0.0009315200000000 ] - [ -0.0016064500000000, 0.0019946300000000, 0.0022154200000000 ] - [ -0.0011968700000000, 0.0015618300000000, -0.0013321200000000 ] - [ -0.0004115100000000, -0.0002249100000000, 0.0008830700000000 ] - [ -0.0033939400000000, -0.0017724300000000, -0.0017545800000000 ] - [ -0.0033448700000000, 0.0016418600000000, -0.0024991800000000 ] - [ -0.0018762800000000, 0.0014190500000000, 0.0008079200000000 ] - [ 0.0661350000000000, -0.0215837500000000, -0.0315154000000000 ] - [ 0.0114494600000000, 0.0017678600000000, -0.0010342500000000 ] - [ 0.0655425900000000, 0.0209798400000000, -0.0305093200000000 ] - [ 0.0115009900000000, -0.0018518800000000, -0.0009336200000000 ] - [ -0.0023654400000000, -0.0000116800000000, 0.0000411700000000 ] - [ -0.0026642600000000, 0.0000621700000000, 0.0000413900000000 ] - [ -0.0022923000000000, -0.0000560100000000, -0.0000692400000000 ] - [ -0.0027375500000000, 0.0000117600000000, -0.0000698700000000 ] - [ 0.2112776100000000, 0.1100486500000000, 0.0266384200000000 ] - [ 0.0059437700000000, 0.0007425100000000, 0.0006371800000000 ] - [ 0.2221422100000000, -0.1190788700000000, 0.0288121900000000 ] - [ 0.0060165800000000, -0.0007134800000000, 0.0008236000000000 ] - [ -0.0022838700000000, 0.0004396300000000, -0.0000836300000000 ] - [ 0.0012030300000000, 0.0012979200000000, -0.0008285200000000 ] - [ -0.0011521800000000, -0.0037739800000000, -0.0016081500000000 ] - [ -0.0008964300000000, -0.0004884100000000, 0.0000805700000000 ] - [ 0.0005529500000000, -0.0010302600000000, 0.0000065900000000 ] - [ -0.0039104500000000, -0.0024536800000000, -0.0003445800000000 ] - [ -0.0022767000000000, 0.0020089800000000, -0.0004889700000000 ] - [ -0.0047586200000000, 0.0072370400000000, 0.0023495300000000 ] - [ -0.0034926000000000, 0.0008041900000000, -0.0003016800000000 ] - [ -0.0028802200000000, 0.0008548800000000, -0.0000421300000000 ] - [ -0.0034035800000000, -0.0008334100000000, -0.0001168000000000 ] - [ -0.0029697000000000, -0.0008140500000000, 0.0001457300000000 ] - [ -0.0016171900000000, -0.0014440800000000, 0.0020114700000000 ] - [ -0.0012054700000000, -0.0021107700000000, -0.0015384600000000 ] - [ -0.0001792000000000, 0.0008092600000000, 0.0001264800000000 ] - [ -0.0066092400000000, 0.0038562500000000, -0.0007486200000000 ] - [ -0.0033693900000000, -0.0016049500000000, -0.0018190700000000 ] - [ -0.0018929000000000, -0.0014593000000000, 0.0015028600000000 ] - [ -0.0004150200000000, 0.0002518500000000, 0.0001898500000000 ] - [ -0.0033878400000000, 0.0017388900000000, -0.0024243400000000 ] - [ -0.0018920900000000, 0.0001332000000000, -0.0000888600000000 ] - [ -0.0018045600000000, 0.0000639300000000, -0.0000657100000000 ] - [ -0.0019656400000000, -0.0000634300000000, 0.0000226200000000 ] - [ -0.0017310800000000, -0.0001411200000000, 0.0000423700000000 ] - [ 0.0015765000000000, 0.0018867400000000, 0.0014515800000000 ] - [ 0.0034327600000000, -0.0012406600000000, 0.0003401700000000 ] - [ 0.0016426800000000, -0.0019430400000000, 0.0013357400000000 ] - [ 0.0033585700000000, 0.0012928400000000, 0.0002301700000000 ] - [ -0.0021045100000000, -0.0008356700000000, -0.0000936600000000 ] - [ -0.0019877000000000, -0.0007830500000000, -0.0000446700000000 ] - [ -0.0021949400000000, 0.0007940700000000, 0.0000948600000000 ] - [ -0.0018949400000000, 0.0008134500000000, 0.0001423400000000 ] - [ -0.0007652300000000, 0.0039042500000000, -0.0018921900000000 ] - [ -0.0012570100000000, 0.0003199200000000, -0.0002237500000000 ] - [ -0.0026528100000000, -0.0002718900000000, 0.0002186500000000 ] - [ 0.0015468900000000, -0.0014589000000000, -0.0005230900000000 ] - [ -0.0026400600000000, -0.0021745600000000, -0.0001876900000000 ] - [ -0.0044372500000000, -0.0071087400000000, 0.0026792300000000 ] - [ 0.0008947500000000, 0.0008670900000000, -0.0002922800000000 ] - [ -0.0042433600000000, 0.0026104700000000, -0.0006460400000000 ] - [ 0.0027083100000000, -0.0013002300000000, -0.0000193100000000 ] - [ 0.0020218700000000, -0.0008163000000000, 0.0005500500000000 ] - [ 0.0027861600000000, 0.0012529800000000, 0.0001690400000000 ] - [ 0.0019391800000000, 0.0008536100000000, 0.0007382900000000 ] - [ 0.0007138200000000, 0.0004476700000000, -0.0005659800000000 ] - [ 0.0083004600000000, 0.0069071800000000, 0.0037669500000000 ] - [ 0.0005506800000000, -0.0047987900000000, 0.0008143600000000 ] - [ 0.0061985500000000, -0.0036193900000000, 0.0008920000000000 ] - [ -0.5919217200000000, 0.0098007300000000, 0.0234547600000000 ] - [ -0.0108081600000000, 0.0000712600000000, 0.0011559900000000 ] - [ 0.0051312100000000, 0.0000488500000000, 0.0000112300000000 ] - [ 0.0059286000000000, -0.0000552700000000, 0.0000021100000000 ] - [ 0.0005654500000000, 0.0045606000000000, 0.0006904900000000 ] - [ 0.0062256000000000, 0.0038573200000000, 0.0007642800000000 ] - [ 0.0007251500000000, -0.0006724100000000, -0.0004258100000000 ] - [ 0.0082075600000000, -0.0066739500000000, 0.0038731600000000 ] - [ 0.0038884100000000, -0.0000497700000000, 0.0000088700000000 ] - [ 0.0034962700000000, 0.0000572800000000, 0.0001074400000000 ] - [ -0.0035592600000000, 0.0000529100000000, -0.0023120800000000 ] - [ -0.0056545400000000, -0.0000408000000000, -0.0017796500000000 ] - [ 0.0144776400000000, 0.0019205700000000, -0.0309928900000000 ] - [ 0.0150915800000000, -0.0020256900000000, -0.0312980400000000 ] - [ 0.0054652300000000, 0.0006991300000000, -0.0008596200000000 ] - [ 0.0049511900000000, -0.0007163900000000, -0.0008689900000000 ] - [ -0.0035386100000000, -0.0018174800000000, -0.0014358200000000 ] - [ 0.0036507700000000, -0.0004310100000000, -0.0001713700000000 ] - [ 0.0037726800000000, 0.0003524100000000, 0.0009098600000000 ] - [ -0.0013647900000000, 0.0041392400000000, -0.0028907400000000 ] - [ 0.0027707400000000, 0.0007996200000000, -0.0006058200000000 ] - [ -0.0054830200000000, 0.0091614800000000, 0.0116081300000000 ] - [ 0.0000109100000000, -0.0184773200000000, 0.0135249100000000 ] - [ 0.0027878700000000, -0.0004343300000000, -0.0000998000000000 ] - [ 0.0019911000000000, -0.0000523300000000, 0.0002624900000000 ] - [ 0.0025174100000000, 0.0000615300000000, 0.0002626300000000 ] - [ -0.0019894800000000, -0.0002712600000000, 0.0006297800000000 ] - [ -0.0024986100000000, 0.0002840100000000, 0.0006278000000000 ] - [ 0.0039426600000000, -0.0001671100000000, 0.0005620800000000 ] - [ -0.0015000100000000, -0.0042997200000000, -0.0032079500000000 ] - [ -0.0037106200000000, 0.0020109600000000, -0.0011054800000000 ] - [ 0.0038371500000000, 0.0002390700000000, 0.0001672000000000 ] - [ -0.0001613500000000, 0.0182469600000000, 0.0138645700000000 ] - [ 0.0029738300000000, 0.0006199600000000, 0.0002385200000000 ] - [ 0.0029452300000000, -0.0009748700000000, -0.0009384500000000 ] - [ -0.0056283900000000, -0.0089642400000000, 0.0111720900000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013427600000000, -0.0009648300000000, 0.0006845600000000 ] - [ 0.0018681700000000, 0.0055414100000000, 0.0014084000000000 ] - [ 0.0007272400000000, 0.0004011500000000, -0.0005992400000000 ] - [ 0.0004867200000000, -0.0024494000000000, 0.0015416900000000 ] - [ -0.0020924000000000, -0.0006377800000000, 0.0005169300000000 ] - [ -0.0011330400000000, 0.0029668500000000, 0.0010877900000000 ] - [ 0.0020668700000000, -0.0003043600000000, 0.0011006200000000 ] - [ 0.0009271400000000, -0.0014589200000000, -0.0009572700000000 ] - [ -0.0205911100000000, 0.1277684600000000, 0.1051251000000000 ] - [ 0.0008995900000000, 0.0030363200000000, -0.0070598500000000 ] - [ 0.0205911100000000, 0.1277684600000000, -0.1051251000000000 ] - [ -0.0008995900000000, 0.0030363200000000, 0.0070598500000000 ] - [ -0.0000341400000000, 0.0002195200000000, 0.0001638900000000 ] - [ 0.0001062200000000, 0.0006754400000000, -0.0001223300000000 ] - [ 0.0000341400000000, 0.0002195200000000, -0.0001638900000000 ] - [ -0.0001062200000000, 0.0006754400000000, 0.0001223300000000 ] - [ 0.1077235300000000, 0.1280239600000000, 0.0242000700000000 ] - [ 0.0010163300000000, 0.0097578500000000, -0.0001431300000000 ] - [ -0.1077235300000000, 0.1280239600000000, -0.0242000700000000 ] - [ -0.0010163300000000, 0.0097578500000000, 0.0001431300000000 ] - [ 0.0011446400000000, -0.0004561300000000, -0.0001686000000000 ] - [ 0.0003518100000000, -0.0009688100000000, 0.0005242000000000 ] - [ -0.0092556000000000, 0.0026199800000000, 0.0000890600000000 ] - [ -0.0014999200000000, 0.0006614000000000, 0.0002853800000000 ] - [ -0.0038190700000000, -0.0011022200000000, 0.0011373500000000 ] - [ -0.0017796600000000, 0.0011613600000000, 0.0005401800000000 ] - [ 0.0012288700000000, -0.0011423900000000, 0.0002136400000000 ] - [ 0.0029406000000000, -0.0040336600000000, -0.0010268900000000 ] - [ -0.0003428400000000, 0.0006342200000000, -0.0000550500000000 ] - [ 0.0000372500000000, 0.0006332500000000, -0.0002471500000000 ] - [ 0.0003428400000000, 0.0006342200000000, 0.0000550500000000 ] - [ -0.0000372500000000, 0.0006332500000000, 0.0002471500000000 ] - [ -0.0007272400000000, 0.0004011500000000, 0.0005992400000000 ] - [ -0.0004867200000000, -0.0024494000000000, -0.0015416900000000 ] - [ 0.0013427600000000, -0.0009648300000000, -0.0006845600000000 ] - [ -0.0018681700000000, 0.0055414100000000, -0.0014084000000000 ] - [ -0.0020668700000000, -0.0003043600000000, -0.0011006200000000 ] - [ -0.0009271400000000, -0.0014589200000000, 0.0009572700000000 ] - [ 0.0020924000000000, -0.0006377800000000, -0.0005169300000000 ] - [ 0.0011330400000000, 0.0029668500000000, -0.0010877900000000 ] - [ 0.0000308400000000, -0.0005117900000000, -0.0002173200000000 ] - [ -0.0000374200000000, -0.0003209200000000, 0.0000290500000000 ] - [ -0.0000308400000000, -0.0005117900000000, 0.0002173200000000 ] - [ 0.0000374200000000, -0.0003209200000000, -0.0000290500000000 ] - [ -0.0003682500000000, -0.0049331200000000, -0.0021132200000000 ] - [ 0.0001511600000000, -0.0040368900000000, 0.0008960100000000 ] - [ 0.0003682500000000, -0.0049331200000000, 0.0021132200000000 ] - [ -0.0001511600000000, -0.0040368900000000, -0.0008960100000000 ] - [ -0.0001617900000000, -0.0006620700000000, -0.0002127100000000 ] - [ -0.0000462900000000, -0.0006204100000000, 0.0000603000000000 ] - [ 0.0001617900000000, -0.0006620700000000, 0.0002127100000000 ] - [ 0.0000462900000000, -0.0006204100000000, -0.0000603000000000 ] - [ 0.0092556000000000, 0.0026199800000000, -0.0000890600000000 ] - [ 0.0014999200000000, 0.0006614000000000, -0.0002853800000000 ] - [ -0.0011446400000000, -0.0004561300000000, 0.0001686000000000 ] - [ -0.0003518100000000, -0.0009688100000000, -0.0005242000000000 ] - [ -0.0012288700000000, -0.0011423900000000, -0.0002136400000000 ] - [ -0.0029406000000000, -0.0040336600000000, 0.0010268900000000 ] - [ 0.0038190700000000, -0.0011022200000000, -0.0011373500000000 ] - [ 0.0017796600000000, 0.0011613600000000, -0.0005401800000000 ] - [ 0.0008950700000000, -0.0039896900000000, -0.0006451100000000 ] - [ 0.0020328400000000, -0.0036000300000000, 0.0002089500000000 ] - [ -0.0008950700000000, -0.0039896900000000, 0.0006451100000000 ] - [ -0.0020328400000000, -0.0036000300000000, -0.0002089500000000 ] - [ 0.0045807100000000, 0.0012858000000000, -0.0007243700000000 ] - [ 0.0069501800000000, -0.0101369900000000, -0.0028946100000000 ] - [ -0.0007462300000000, 0.0009494100000000, -0.0012195200000000 ] - [ -0.0039257400000000, 0.0040777600000000, -0.0006863700000000 ] - [ 0.0000000000000000, -0.5186493300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0194954900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005350600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012725700000000, 0.0000000000000000 ] - [ 0.0007462300000000, 0.0009494100000000, 0.0012195200000000 ] - [ 0.0039257400000000, 0.0040777600000000, 0.0006863700000000 ] - [ -0.0045807100000000, 0.0012858000000000, 0.0007243700000000 ] - [ -0.0069501800000000, -0.0101369900000000, 0.0028946100000000 ] - [ 0.0000000000000000, 0.0009862900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006794100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0076468300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0074698400000000, 0.0000000000000000 ] - [ 0.0023509200000000, -0.0145933400000000, -0.0172702700000000 ] - [ -0.0023509200000000, -0.0145933400000000, 0.0172702700000000 ] - [ 0.0010922700000000, -0.0009477300000000, -0.0000358200000000 ] - [ -0.0010922700000000, -0.0009477300000000, 0.0000358200000000 ] - [ 0.0001414400000000, 0.0042324700000000, 0.0010659200000000 ] - [ -0.0011613700000000, -0.0000738600000000, 0.0000310000000000 ] - [ 0.0005903000000000, -0.0007103400000000, 0.0001631400000000 ] - [ 0.0074982100000000, 0.0103481500000000, -0.0034034400000000 ] - [ 0.0009070600000000, -0.0000772200000000, 0.0004128600000000 ] - [ 0.0163233600000000, -0.0036860200000000, 0.0077867800000000 ] - [ -0.0071504900000000, 0.0134682700000000, -0.0098564500000000 ] - [ -0.0006731300000000, 0.0008403200000000, -0.0001215200000000 ] - [ 0.0001646700000000, 0.0012673300000000, -0.0003868300000000 ] - [ -0.0001646700000000, 0.0012673300000000, 0.0003868300000000 ] - [ 0.0016783000000000, 0.0034332700000000, -0.0004938000000000 ] - [ -0.0016783000000000, 0.0034332700000000, 0.0004938000000000 ] - [ -0.0005903000000000, -0.0007103400000000, -0.0001631400000000 ] - [ -0.0074982100000000, 0.0103481500000000, 0.0034034400000000 ] - [ -0.0001414400000000, 0.0042324700000000, -0.0010659200000000 ] - [ 0.0011613700000000, -0.0000738600000000, -0.0000310000000000 ] - [ 0.0071504900000000, 0.0134682700000000, 0.0098564500000000 ] - [ 0.0006731300000000, 0.0008403200000000, 0.0001215200000000 ] - [ -0.0009070600000000, -0.0000772200000000, -0.0004128600000000 ] - [ -0.0163233600000000, -0.0036860200000000, -0.0077867800000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013404300000000, 0.0015135300000000, -0.0008893500000000 ] - [ -0.0018211100000000, -0.0060349800000000, -0.0015750900000000 ] - [ -0.0007205400000000, 0.0001206700000000, 0.0007792900000000 ] - [ -0.0004949300000000, 0.0019088800000000, -0.0013452400000000 ] - [ 0.0020857400000000, 0.0006755600000000, 0.0001788000000000 ] - [ 0.0011453100000000, -0.0029785700000000, -0.0003979200000000 ] - [ -0.0020656100000000, 0.0003277800000000, -0.0017914900000000 ] - [ -0.0009383600000000, 0.0014278700000000, 0.0002703600000000 ] - [ 0.0196460400000000, -0.1257900500000000, -0.1004220800000000 ] - [ -0.0009946100000000, -0.0031682700000000, 0.0069981900000000 ] - [ -0.0196460400000000, -0.1257900500000000, 0.1004220800000000 ] - [ 0.0009946100000000, -0.0031682700000000, -0.0069981900000000 ] - [ -0.0000394300000000, -0.0002942500000000, -0.0000545800000000 ] - [ -0.0000312600000000, -0.0006017000000000, 0.0002343800000000 ] - [ 0.0000394300000000, -0.0002942500000000, 0.0000545800000000 ] - [ 0.0000312600000000, -0.0006017000000000, -0.0002343800000000 ] - [ -0.1128126400000000, -0.1301233600000000, -0.0251054600000000 ] - [ -0.0011169100000000, -0.0097739600000000, -0.0000650700000000 ] - [ 0.1128126400000000, -0.1301233600000000, 0.0251054600000000 ] - [ 0.0011169100000000, -0.0097739600000000, 0.0000650700000000 ] - [ -0.0007969900000000, 0.0006131200000000, -0.0001348900000000 ] - [ -0.0007208400000000, 0.0007931600000000, -0.0008315900000000 ] - [ 0.0088210600000000, -0.0024098400000000, 0.0002006800000000 ] - [ 0.0018555600000000, -0.0008179700000000, 0.0000197600000000 ] - [ 0.0034739700000000, 0.0009616700000000, -0.0008359000000000 ] - [ 0.0021272100000000, -0.0009792000000000, -0.0002317100000000 ] - [ -0.0008695400000000, 0.0009704700000000, -0.0005185100000000 ] - [ -0.0033260400000000, 0.0042019000000000, 0.0007266400000000 ] - [ 0.0002515700000000, -0.0006719600000000, -0.0001343700000000 ] - [ 0.0000540400000000, -0.0005978400000000, 0.0000588900000000 ] - [ -0.0002515700000000, -0.0006719600000000, 0.0001343700000000 ] - [ -0.0000540400000000, -0.0005978400000000, -0.0000588900000000 ] - [ 0.0007205400000000, 0.0001206700000000, -0.0007792900000000 ] - [ 0.0004949300000000, 0.0019088800000000, 0.0013452400000000 ] - [ -0.0013404300000000, 0.0015135300000000, 0.0008893500000000 ] - [ 0.0018211100000000, -0.0060349800000000, 0.0015750900000000 ] - [ 0.0020656100000000, 0.0003277800000000, 0.0017914900000000 ] - [ 0.0009383600000000, 0.0014278700000000, -0.0002703600000000 ] - [ -0.0020857400000000, 0.0006755600000000, -0.0001788000000000 ] - [ -0.0011453100000000, -0.0029785700000000, 0.0003979200000000 ] - [ 0.0000428000000000, 0.0005827000000000, 0.0001060200000000 ] - [ -0.0000364000000000, 0.0002509700000000, -0.0001404200000000 ] - [ -0.0000428000000000, 0.0005827000000000, -0.0001060200000000 ] - [ 0.0000364000000000, 0.0002509700000000, 0.0001404200000000 ] - [ 0.0002923500000000, 0.0048650300000000, 0.0022038500000000 ] - [ -0.0000777400000000, 0.0041115600000000, -0.0007789500000000 ] - [ -0.0002923500000000, 0.0048650300000000, -0.0022038500000000 ] - [ 0.0000777400000000, 0.0041115600000000, 0.0007789500000000 ] - [ 0.0002501500000000, 0.0006262200000000, 0.0000255000000000 ] - [ -0.0000413200000000, 0.0006575300000000, -0.0002482400000000 ] - [ -0.0002501500000000, 0.0006262200000000, -0.0000255000000000 ] - [ 0.0000413200000000, 0.0006575300000000, 0.0002482400000000 ] - [ -0.0088210600000000, -0.0024098400000000, -0.0002006800000000 ] - [ -0.0018555600000000, -0.0008179700000000, -0.0000197600000000 ] - [ 0.0007969900000000, 0.0006131200000000, 0.0001348900000000 ] - [ 0.0007208400000000, 0.0007931600000000, 0.0008315900000000 ] - [ 0.0008695400000000, 0.0009704700000000, 0.0005185100000000 ] - [ 0.0033260400000000, 0.0042019000000000, -0.0007266400000000 ] - [ -0.0034739700000000, 0.0009616700000000, 0.0008359000000000 ] - [ -0.0021272100000000, -0.0009792000000000, 0.0002317100000000 ] - [ -0.0009859400000000, 0.0039424000000000, 0.0004555700000000 ] - [ -0.0019390400000000, 0.0036314300000000, -0.0003954400000000 ] - [ 0.0009859400000000, 0.0039424000000000, -0.0004555700000000 ] - [ 0.0019390400000000, 0.0036314300000000, 0.0003954400000000 ] - [ -0.0045846500000000, -0.0015357700000000, 0.0005860600000000 ] - [ -0.0068953000000000, 0.0102704800000000, 0.0027315700000000 ] - [ 0.0007593500000000, -0.0011565500000000, 0.0013734200000000 ] - [ 0.0039517800000000, -0.0038471200000000, 0.0008264000000000 ] - [ 0.0000000000000000, 0.5189028500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0197501200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006438400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011644600000000, 0.0000000000000000 ] - [ -0.0007593500000000, -0.0011565500000000, -0.0013734200000000 ] - [ -0.0039517800000000, -0.0038471200000000, -0.0008264000000000 ] - [ 0.0045846500000000, -0.0015357700000000, -0.0005860600000000 ] - [ 0.0068953000000000, 0.0102704800000000, -0.0027315700000000 ] - [ 0.0000000000000000, -0.0010896600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005783100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0075338800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0075685700000000, 0.0000000000000000 ] - [ -0.0028613500000000, 0.0146727400000000, 0.0172727900000000 ] - [ 0.0028613500000000, 0.0146727400000000, -0.0172727900000000 ] - [ -0.0005584200000000, 0.0009513900000000, 0.0000331400000000 ] - [ 0.0005584200000000, 0.0009513900000000, -0.0000331400000000 ] - [ 0.0000509300000000, -0.0040430000000000, -0.0014146000000000 ] - [ 0.0009832400000000, -0.0001062200000000, -0.0003694400000000 ] - [ -0.0007707600000000, 0.0008916500000000, 0.0001752600000000 ] - [ -0.0072445800000000, -0.0104929600000000, 0.0036760400000000 ] - [ -0.0010842600000000, -0.0001132200000000, -0.0000738500000000 ] - [ -0.0161142000000000, 0.0037815900000000, -0.0073801400000000 ] - [ 0.0074352500000000, -0.0137069400000000, 0.0096092000000000 ] - [ 0.0004980900000000, -0.0006512300000000, -0.0002218600000000 ] - [ -0.0006828300000000, -0.0012692000000000, 0.0003884600000000 ] - [ 0.0006828300000000, -0.0012692000000000, -0.0003884600000000 ] - [ -0.0011391000000000, -0.0034315500000000, 0.0005025600000000 ] - [ 0.0011391000000000, -0.0034315500000000, -0.0005025600000000 ] - [ 0.0007707600000000, 0.0008916500000000, -0.0001752600000000 ] - [ 0.0072445800000000, -0.0104929600000000, -0.0036760400000000 ] - [ -0.0000509300000000, -0.0040430000000000, 0.0014146000000000 ] - [ -0.0009832400000000, -0.0001062200000000, 0.0003694400000000 ] - [ -0.0074352500000000, -0.0137069400000000, -0.0096092000000000 ] - [ -0.0004980900000000, -0.0006512300000000, 0.0002218600000000 ] - [ 0.0010842600000000, -0.0001132200000000, 0.0000738500000000 ] - [ 0.0161142000000000, 0.0037815900000000, 0.0073801400000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001513500000000, 0.0008117100000000, -0.0007781700000000 ] - [ 0.0006609300000000, -0.0002996900000000, 0.0019019000000000 ] - [ -0.0001632900000000, 0.0001095500000000, 0.0001694700000000 ] - [ -0.0001046800000000, -0.0000391600000000, -0.0000432900000000 ] - [ 0.0005993400000000, -0.0001526300000000, 0.0000366000000000 ] - [ -0.0016222900000000, -0.0009222700000000, 0.0017027600000000 ] - [ 0.0002086300000000, 0.0000615800000000, -0.0003056100000000 ] - [ -0.0001032300000000, 0.0001357400000000, -0.0002148300000000 ] - [ -0.0289391100000000, 0.1110052900000000, 0.2038675800000000 ] - [ 0.0004661500000000, -0.0010861200000000, -0.0041975400000000 ] - [ -0.0264096700000000, -0.1025025400000000, 0.1936689500000000 ] - [ 0.0005512100000000, 0.0010464500000000, -0.0040764400000000 ] - [ -0.0000334300000000, -0.0000451500000000, 0.0000376300000000 ] - [ 0.0000085100000000, 0.0000100800000000, 0.0001350000000000 ] - [ 0.0000402500000000, -0.0000276400000000, -0.0000723600000000 ] - [ -0.0000663100000000, 0.0000610300000000, 0.0000232300000000 ] - [ 0.0228088500000000, 0.0198188100000000, 0.0612081900000000 ] - [ -0.0011586300000000, 0.0028270000000000, -0.0110062300000000 ] - [ 0.0214669700000000, -0.0188956800000000, 0.0609933800000000 ] - [ -0.0010495800000000, -0.0027702000000000, -0.0107810000000000 ] - [ 0.0000674500000000, 0.0001071200000000, -0.0001163400000000 ] - [ -0.0002494700000000, -0.0000583800000000, -0.0005503700000000 ] - [ -0.0003390600000000, -0.0016121800000000, 0.0087478800000000 ] - [ 0.0006156500000000, -0.0002307400000000, -0.0000739900000000 ] - [ 0.0010052900000000, 0.0003251200000000, -0.0035762600000000 ] - [ -0.0001912300000000, -0.0000961700000000, 0.0005554600000000 ] - [ 0.0001778900000000, -0.0001161300000000, -0.0002010000000000 ] - [ -0.0006025700000000, 0.0008820100000000, -0.0002039100000000 ] - [ -0.0000287900000000, -0.0000104600000000, 0.0000314700000000 ] - [ 0.0000306100000000, 0.0000357100000000, -0.0001649200000000 ] - [ 0.0000609000000000, -0.0000284200000000, 0.0002199800000000 ] - [ -0.0000589900000000, 0.0000007400000000, 0.0000216900000000 ] - [ -0.0001502400000000, 0.0004348400000000, -0.0000255900000000 ] - [ -0.0001069000000000, -0.0004993100000000, -0.0002409300000000 ] - [ 0.0001491900000000, -0.0002716500000000, -0.0005818100000000 ] - [ 0.0006287600000000, -0.0002282600000000, 0.0020936500000000 ] - [ 0.0002123200000000, -0.0000299900000000, 0.0003804400000000 ] - [ -0.0001061100000000, -0.0001666500000000, 0.0004821100000000 ] - [ 0.0005990900000000, 0.0001821800000000, -0.0006523000000000 ] - [ -0.0016261800000000, 0.0008888300000000, 0.0009974100000000 ] - [ 0.0000200800000000, 0.0000431400000000, -0.0000507100000000 ] - [ 0.0000162900000000, -0.0000130800000000, -0.0000899100000000 ] - [ -0.0000538800000000, 0.0000302900000000, 0.0000591400000000 ] - [ 0.0000904800000000, -0.0000592100000000, 0.0000208800000000 ] - [ -0.0008423500000000, -0.0075243900000000, -0.0075329000000000 ] - [ -0.0001871400000000, -0.0003414900000000, 0.0005681200000000 ] - [ -0.0007996800000000, 0.0074736100000000, -0.0076601400000000 ] - [ -0.0002622800000000, 0.0004245600000000, 0.0004664900000000 ] - [ 0.0000413800000000, -0.0000232000000000, -0.0000705800000000 ] - [ 0.0000204200000000, 0.0000066300000000, -0.0001116300000000 ] - [ -0.0000489000000000, -0.0000140100000000, 0.0001167300000000 ] - [ 0.0001097700000000, 0.0000319900000000, 0.0000759600000000 ] - [ 0.0000335700000000, 0.0017771700000000, 0.0084149000000000 ] - [ 0.0002546000000000, 0.0000655600000000, -0.0003772100000000 ] - [ -0.0002933600000000, 0.0000575800000000, 0.0001859800000000 ] - [ 0.0001209400000000, -0.0001002600000000, -0.0002469800000000 ] - [ -0.0001753900000000, -0.0000441100000000, 0.0001010300000000 ] - [ -0.0002510800000000, -0.0007320600000000, 0.0001072100000000 ] - [ 0.0013506700000000, -0.0004957100000000, -0.0038583200000000 ] - [ -0.0005514000000000, 0.0002612900000000, 0.0002484200000000 ] - [ -0.0004871000000000, 0.0011571400000000, 0.0012948800000000 ] - [ 0.0001394500000000, 0.0004933300000000, -0.0032304200000000 ] - [ -0.0003994800000000, -0.0011779600000000, 0.0014790500000000 ] - [ 0.0000611200000000, -0.0004378500000000, -0.0030358100000000 ] - [ -0.0012110200000000, -0.0006389000000000, 0.0005345300000000 ] - [ 0.0004859600000000, 0.0000040500000000, -0.0026310300000000 ] - [ 0.0000998900000000, -0.0000254000000000, 0.0004684700000000 ] - [ 0.0004607700000000, -0.0002075100000000, -0.0000634100000000 ] - [ 0.0235613300000000, -0.0095127300000000, -0.5589255700000000 ] - [ -0.0011564700000000, 0.0000315600000000, 0.0137927800000000 ] - [ 0.0000115500000000, 0.0000527600000000, 0.0000152400000000 ] - [ -0.0000020200000000, -0.0000519400000000, -0.0001732300000000 ] - [ 0.0000844500000000, -0.0002076200000000, 0.0003354600000000 ] - [ 0.0004641500000000, 0.0004356500000000, -0.0002010600000000 ] - [ -0.0012104200000000, 0.0004112100000000, 0.0006701000000000 ] - [ 0.0004878400000000, 0.0002057300000000, -0.0024764500000000 ] - [ 0.0000090800000000, -0.0000534100000000, -0.0000038800000000 ] - [ -0.0001075600000000, 0.0000520700000000, 0.0000884300000000 ] - [ -0.0023120000000000, 0.0000466500000000, 0.0131391400000000 ] - [ 0.0017796600000000, -0.0000623000000000, -0.0012426000000000 ] - [ -0.0217453900000000, -0.0155070700000000, 0.0065411200000000 ] - [ -0.0210187400000000, 0.0154531200000000, 0.0065221800000000 ] - [ -0.0000839500000000, -0.0001905300000000, 0.0000315500000000 ] - [ -0.0006053100000000, 0.0001955100000000, 0.0000360700000000 ] - [ -0.0004117300000000, 0.0003934800000000, -0.0002293800000000 ] - [ -0.0000175300000000, -0.0001173600000000, -0.0001451600000000 ] - [ 0.0002889400000000, 0.0002644200000000, 0.0004851500000000 ] - [ -0.0104903700000000, -0.0138818300000000, 0.0002552100000000 ] - [ -0.0002769900000000, -0.0000558700000000, -0.0000454100000000 ] - [ 0.0249980700000000, 0.0078453500000000, 0.0178407800000000 ] - [ 0.0035412400000000, -0.0034739100000000, 0.0009962400000000 ] - [ -0.0000840000000000, 0.0000735200000000, -0.0001989700000000 ] - [ -0.0002749100000000, -0.0000382100000000, 0.0000549400000000 ] - [ 0.0002492500000000, 0.0000367800000000, 0.0000551600000000 ] - [ 0.0011895600000000, 0.0010013200000000, -0.0003476700000000 ] - [ 0.0006731400000000, -0.0010084200000000, -0.0003459900000000 ] - [ 0.0004670500000000, -0.0000770400000000, 0.0001458700000000 ] - [ -0.0106490200000000, 0.0136867000000000, -0.0000855500000000 ] - [ -0.0005998600000000, -0.0002321600000000, 0.0000992000000000 ] - [ 0.0001590500000000, -0.0000684200000000, 0.0001980000000000 ] - [ 0.0033327200000000, 0.0032459200000000, 0.0013801700000000 ] - [ 0.0000941200000000, 0.0001090300000000, 0.0001389900000000 ] - [ -0.0000966100000000, -0.0001291800000000, -0.0003838300000000 ] - [ 0.0246097300000000, -0.0075183500000000, 0.0173883800000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010996700000000, -0.0000785300000000, 0.0000854000000000 ] - [ -0.0020015900000000, -0.0005699200000000, -0.0001984500000000 ] - [ -0.0020015900000000, 0.0005699200000000, 0.0001984500000000 ] - [ -0.0010996700000000, 0.0000785300000000, -0.0000854000000000 ] - [ -0.0014176600000000, -0.0002125200000000, 0.0003178600000000 ] - [ -0.0022469000000000, -0.0002436500000000, 0.0004237700000000 ] - [ -0.0022469000000000, 0.0002436500000000, -0.0004237700000000 ] - [ -0.0014176600000000, 0.0002125200000000, -0.0003178600000000 ] - [ 0.0008072900000000, -0.0002209500000000, 0.0022870500000000 ] - [ -0.0011264900000000, 0.0024446300000000, -0.0039980000000000 ] - [ -0.0011264900000000, -0.0024446300000000, 0.0039980000000000 ] - [ 0.0008072900000000, 0.0002209500000000, -0.0022870500000000 ] - [ -0.0024896900000000, -0.0006220700000000, 0.0002072700000000 ] - [ -0.0019694800000000, 0.0006110500000000, -0.0002457300000000 ] - [ -0.0019694800000000, -0.0006110500000000, 0.0002457300000000 ] - [ -0.0024896900000000, 0.0006220700000000, -0.0002072700000000 ] - [ 0.0090663000000000, 0.0004828000000000, -0.0090663300000000 ] - [ -0.0035608000000000, -0.0010055800000000, -0.0026805500000000 ] - [ -0.0035608000000000, 0.0010055800000000, 0.0026805500000000 ] - [ 0.0090663000000000, -0.0004828000000000, 0.0090663300000000 ] - [ -0.0016725600000000, -0.0003390400000000, -0.0001191900000000 ] - [ -0.0026891800000000, 0.0001169000000000, -0.0006814300000000 ] - [ -0.0026891800000000, -0.0001169000000000, 0.0006814300000000 ] - [ -0.0016725600000000, 0.0003390400000000, 0.0001191900000000 ] - [ -0.0020769200000000, -0.0014324000000000, -0.0000550300000000 ] - [ -0.0022858400000000, -0.0007220300000000, 0.0001120100000000 ] - [ -0.0022858400000000, 0.0007220300000000, -0.0001120100000000 ] - [ -0.0020769200000000, 0.0014324000000000, 0.0000550300000000 ] - [ -0.0034621700000000, 0.0005477300000000, -0.0014084000000000 ] - [ -0.0025529900000000, 0.0006877300000000, -0.0000396600000000 ] - [ -0.0025529900000000, -0.0006877300000000, 0.0000396600000000 ] - [ -0.0034621700000000, -0.0005477300000000, 0.0014084000000000 ] - [ 0.0224349500000000, 0.0089063300000000, -0.0049520200000000 ] - [ 0.0011508900000000, -0.0009154600000000, -0.0004997700000000 ] - [ 0.0011508900000000, 0.0009154600000000, 0.0004997700000000 ] - [ 0.0224349500000000, -0.0089063300000000, 0.0049520200000000 ] - [ 0.0027770400000000, -0.0013920100000000, 0.0051586100000000 ] - [ 0.0016200900000000, -0.0005672000000000, -0.0000743900000000 ] - [ 0.0016200900000000, 0.0005672000000000, 0.0000743900000000 ] - [ 0.0027770400000000, 0.0013920100000000, -0.0051586100000000 ] - [ -0.0011525800000000, -0.0001947700000000, -0.0001804400000000 ] - [ -0.0012082500000000, 0.0003395300000000, -0.0001530100000000 ] - [ -0.0012082500000000, -0.0003395300000000, 0.0001530100000000 ] - [ -0.0011525800000000, 0.0001947700000000, 0.0001804400000000 ] - [ 0.0008485100000000, -0.0019271700000000, -0.0009700400000000 ] - [ 0.0012935800000000, 0.0008254400000000, -0.0000195500000000 ] - [ 0.0012935800000000, -0.0008254400000000, 0.0000195500000000 ] - [ 0.0008485100000000, 0.0019271700000000, 0.0009700400000000 ] - [ -0.0014183200000000, -0.0005732700000000, -0.0000781900000000 ] - [ -0.0010150900000000, -0.0004859900000000, -0.0000252400000000 ] - [ -0.0010150900000000, 0.0004859900000000, 0.0000252400000000 ] - [ -0.0014183200000000, 0.0005732700000000, 0.0000781900000000 ] - [ 0.0073335700000000, 0.0040061400000000, -0.0025656500000000 ] - [ 0.0005592100000000, 0.0021246300000000, 0.0004070900000000 ] - [ 0.0005592100000000, -0.0021246300000000, -0.0004070900000000 ] - [ 0.0073335700000000, -0.0040061400000000, 0.0025656500000000 ] - [ -0.0026300200000000, -0.0041620000000000, 0.0036206200000000 ] - [ 0.0043678700000000, -0.0003845900000000, -0.0006969400000000 ] - [ 0.0043678700000000, 0.0003845900000000, 0.0006969400000000 ] - [ -0.0026300200000000, 0.0041620000000000, -0.0036206200000000 ] - [ 0.0002463800000000, -0.0000147000000000, 0.0001451800000000 ] - [ 0.0020871600000000, -0.0007775600000000, -0.0003809500000000 ] - [ 0.0020871600000000, 0.0007775600000000, 0.0003809500000000 ] - [ 0.0002463800000000, 0.0000147000000000, -0.0001451800000000 ] - [ 0.0033571500000000, 0.0004746400000000, -0.0002325400000000 ] - [ 0.0039349800000000, 0.0006175100000000, -0.0000352600000000 ] - [ 0.0039349800000000, -0.0006175100000000, 0.0000352600000000 ] - [ 0.0033571500000000, -0.0004746400000000, 0.0002325400000000 ] - [ 0.0148073600000000, 0.0025704700000000, -0.0215280700000000 ] - [ 0.0148073600000000, -0.0025704700000000, 0.0215280700000000 ] - [ 0.0052032800000000, 0.0008732500000000, -0.0003431300000000 ] - [ 0.0052032800000000, -0.0008732500000000, 0.0003431300000000 ] - [ -0.0049139400000000, 0.0146083600000000, -0.0190430700000000 ] - [ -0.0034141400000000, 0.0023884200000000, 0.0010990100000000 ] - [ -0.0034141400000000, -0.0023884200000000, -0.0010990100000000 ] - [ -0.0049139400000000, -0.0146083600000000, 0.0190430700000000 ] - [ 0.0022574000000000, 0.0003702800000000, -0.0000130000000000 ] - [ 0.0022574000000000, -0.0003702800000000, 0.0000130000000000 ] - [ -0.0022467600000000, 0.0014609700000000, 0.0009343200000000 ] - [ -0.0022467600000000, -0.0014609700000000, -0.0009343200000000 ] - [ -0.1014328400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0039765500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0202909600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0030244500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008954700000000, -0.0016383300000000, 0.0004047000000000 ] - [ 0.0028620100000000, 0.0003340700000000, -0.0001829900000000 ] - [ 0.0028620100000000, -0.0003340700000000, 0.0001829900000000 ] - [ 0.0008954700000000, 0.0016383300000000, -0.0004047000000000 ] - [ 0.0021742100000000, -0.0001564200000000, 0.0001050900000000 ] - [ 0.0058350400000000, 0.0032643900000000, 0.0015875900000000 ] - [ 0.0058350400000000, -0.0032643900000000, -0.0015875900000000 ] - [ 0.0021742100000000, 0.0001564200000000, -0.0001050900000000 ] - [ 0.0018061300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005448700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010903100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0031978000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016515800000000, -0.0007409200000000, -0.0000993400000000 ] - [ -0.0063803300000000, 0.0022160800000000, -0.0005151600000000 ] - [ -0.0063803300000000, -0.0022160800000000, 0.0005151600000000 ] - [ 0.0016515800000000, 0.0007409200000000, 0.0000993400000000 ] - [ -0.0072935900000000, -0.0047755900000000, -0.0010562200000000 ] - [ 0.0017023300000000, 0.0020659800000000, 0.0008848000000000 ] - [ 0.0017023300000000, -0.0020659800000000, -0.0008848000000000 ] - [ -0.0072935900000000, 0.0047755900000000, 0.0010562200000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011004800000000, 0.0006170100000000, -0.0002816400000000 ] - [ 0.0020013700000000, 0.0000286300000000, 0.0000032800000000 ] - [ 0.0020013700000000, -0.0000286300000000, -0.0000032800000000 ] - [ 0.0011004800000000, -0.0006170100000000, 0.0002816400000000 ] - [ 0.0014185900000000, 0.0002418400000000, 0.0003731900000000 ] - [ 0.0022470700000000, 0.0002118500000000, 0.0002682700000000 ] - [ 0.0022470700000000, -0.0002118500000000, -0.0002682700000000 ] - [ 0.0014185900000000, -0.0002418400000000, -0.0003731900000000 ] - [ -0.0004726600000000, 0.0005177900000000, -0.0024889200000000 ] - [ 0.0010783900000000, -0.0025334100000000, 0.0038747700000000 ] - [ 0.0010783900000000, 0.0025334100000000, -0.0038747700000000 ] - [ -0.0004726600000000, -0.0005177900000000, 0.0024889200000000 ] - [ 0.0024199000000000, 0.0005555100000000, -0.0000980400000000 ] - [ 0.0020452500000000, -0.0005443900000000, 0.0003598000000000 ] - [ 0.0020452500000000, 0.0005443900000000, -0.0003598000000000 ] - [ 0.0024199000000000, -0.0005555100000000, 0.0000980400000000 ] - [ -0.0089145600000000, -0.0004958900000000, 0.0085896900000000 ] - [ 0.0034762500000000, 0.0010463800000000, 0.0024610900000000 ] - [ 0.0034762500000000, -0.0010463800000000, -0.0024610900000000 ] - [ -0.0089145600000000, 0.0004958900000000, -0.0085896900000000 ] - [ 0.0020317200000000, 0.0005043000000000, -0.0001836100000000 ] - [ 0.0023337100000000, -0.0002781700000000, 0.0003765500000000 ] - [ 0.0023337100000000, 0.0002781700000000, -0.0003765500000000 ] - [ 0.0020317200000000, -0.0005043000000000, 0.0001836100000000 ] - [ 0.0017204400000000, 0.0012667400000000, 0.0003561100000000 ] - [ 0.0026453000000000, 0.0008838800000000, 0.0001911400000000 ] - [ 0.0026453000000000, -0.0008838800000000, -0.0001911400000000 ] - [ 0.0017204400000000, -0.0012667400000000, -0.0003561100000000 ] - [ 0.0033824500000000, -0.0005884600000000, 0.0012288000000000 ] - [ 0.0026458400000000, -0.0006505400000000, -0.0001477300000000 ] - [ 0.0026458400000000, 0.0006505400000000, 0.0001477300000000 ] - [ 0.0033824500000000, 0.0005884600000000, -0.0012288000000000 ] - [ -0.0232790600000000, -0.0092186300000000, 0.0055032400000000 ] - [ -0.0011594000000000, 0.0003725800000000, 0.0003022600000000 ] - [ -0.0011594000000000, -0.0003725800000000, -0.0003022600000000 ] - [ -0.0232790600000000, 0.0092186300000000, -0.0055032400000000 ] - [ -0.0027809500000000, 0.0014274400000000, -0.0044701500000000 ] - [ -0.0016284600000000, 0.0005355000000000, 0.0007692700000000 ] - [ -0.0016284600000000, -0.0005355000000000, -0.0007692700000000 ] - [ -0.0027809500000000, -0.0014274400000000, 0.0044701500000000 ] - [ 0.0012249300000000, 0.0002694800000000, 0.0000712500000000 ] - [ 0.0011317500000000, -0.0004125300000000, 0.0000405600000000 ] - [ 0.0011317500000000, 0.0004125300000000, -0.0000405600000000 ] - [ 0.0012249300000000, -0.0002694800000000, -0.0000712500000000 ] - [ -0.0009179000000000, 0.0018507100000000, 0.0010781400000000 ] - [ -0.0012151400000000, -0.0007567400000000, 0.0001333300000000 ] - [ -0.0012151400000000, 0.0007567400000000, -0.0001333300000000 ] - [ -0.0009179000000000, -0.0018507100000000, -0.0010781400000000 ] - [ 0.0015067000000000, 0.0005358500000000, -0.0001093000000000 ] - [ 0.0009213800000000, 0.0005204200000000, -0.0001628400000000 ] - [ 0.0009213800000000, -0.0005204200000000, 0.0001628400000000 ] - [ 0.0015067000000000, -0.0005358500000000, 0.0001093000000000 ] - [ -0.0069783600000000, -0.0038476300000000, 0.0022697800000000 ] - [ -0.0009274300000000, -0.0023023600000000, -0.0007136700000000 ] - [ -0.0009274300000000, 0.0023023600000000, 0.0007136700000000 ] - [ -0.0069783600000000, 0.0038476300000000, -0.0022697800000000 ] - [ 0.0022541000000000, 0.0039775900000000, -0.0033003100000000 ] - [ -0.0040295900000000, 0.0005246400000000, 0.0009959900000000 ] - [ -0.0040295900000000, -0.0005246400000000, -0.0009959900000000 ] - [ 0.0022541000000000, -0.0039775900000000, 0.0033003100000000 ] - [ -0.0003318800000000, -0.0000235300000000, -0.0003312500000000 ] - [ -0.0019956900000000, 0.0008151800000000, 0.0001929900000000 ] - [ -0.0019956900000000, -0.0008151800000000, -0.0001929900000000 ] - [ -0.0003318800000000, 0.0000235300000000, 0.0003312500000000 ] - [ -0.0033578700000000, -0.0007015500000000, 0.0000946400000000 ] - [ -0.0039369100000000, -0.0003829400000000, -0.0001014700000000 ] - [ -0.0039369100000000, 0.0003829400000000, 0.0001014700000000 ] - [ -0.0033578700000000, 0.0007015500000000, -0.0000946400000000 ] - [ -0.0147625400000000, -0.0026433800000000, 0.0212379700000000 ] - [ -0.0147625400000000, 0.0026433800000000, -0.0212379700000000 ] - [ -0.0052149600000000, -0.0007769500000000, 0.0003451900000000 ] - [ -0.0052149600000000, 0.0007769500000000, -0.0003451900000000 ] - [ 0.0048861600000000, -0.0148507600000000, 0.0188948300000000 ] - [ 0.0034577900000000, -0.0021585100000000, -0.0012411200000000 ] - [ 0.0034577900000000, 0.0021585100000000, 0.0012411200000000 ] - [ 0.0048861600000000, 0.0148507600000000, -0.0188948300000000 ] - [ -0.0022521000000000, -0.0004779200000000, 0.0000123900000000 ] - [ -0.0022521000000000, 0.0004779200000000, -0.0000123900000000 ] - [ 0.0022399900000000, -0.0013561900000000, -0.0009283900000000 ] - [ 0.0022399900000000, 0.0013561900000000, 0.0009283900000000 ] - [ 0.1021000800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0034570600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0200141100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0035486000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007217700000000, 0.0018237000000000, -0.0007440800000000 ] - [ -0.0030424300000000, -0.0005225100000000, -0.0001574300000000 ] - [ -0.0030424300000000, 0.0005225100000000, 0.0001574300000000 ] - [ -0.0007217700000000, -0.0018237000000000, 0.0007440800000000 ] - [ -0.0023523000000000, -0.0000258700000000, 0.0002338100000000 ] - [ -0.0056336500000000, -0.0030611400000000, -0.0012451800000000 ] - [ -0.0056336500000000, 0.0030611400000000, 0.0012451800000000 ] - [ -0.0023523000000000, 0.0000258700000000, -0.0002338100000000 ] - [ -0.0023281900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000148100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005693300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026722800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014659100000000, 0.0009348300000000, -0.0002333700000000 ] - [ 0.0061870300000000, -0.0024107000000000, 0.0001819100000000 ] - [ 0.0061870300000000, 0.0024107000000000, -0.0001819100000000 ] - [ -0.0014659100000000, -0.0009348300000000, 0.0002333700000000 ] - [ 0.0071114300000000, 0.0046109300000000, 0.0014102600000000 ] - [ -0.0015166100000000, -0.0018847800000000, -0.0005400100000000 ] - [ -0.0015166100000000, 0.0018847800000000, 0.0005400100000000 ] - [ 0.0071114300000000, -0.0046109300000000, -0.0014102600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001309300000000, -0.0000166000000000, 0.0000277000000000 ] - [ -0.0001671800000000, 0.0001448100000000, 0.0002489700000000 ] - [ 0.0001691400000000, 0.0006811300000000, 0.0004436400000000 ] - [ 0.0001297300000000, -0.0005587600000000, 0.0002280100000000 ] - [ -0.0001642100000000, -0.0001831200000000, 0.0003709600000000 ] - [ -0.0004425300000000, 0.0001893400000000, 0.0003600300000000 ] - [ 0.0004437900000000, 0.0002193200000000, -0.0003291600000000 ] - [ 0.0001635300000000, -0.0002161100000000, -0.0003184800000000 ] - [ -0.0035363900000000, 0.0055730500000000, 0.0050282500000000 ] - [ -0.0003853300000000, 0.0027027500000000, 0.0019918700000000 ] - [ 0.0003319200000000, 0.0028053900000000, 0.0021067800000000 ] - [ 0.0037588200000000, 0.0053733200000000, 0.0051591900000000 ] - [ -0.0008163800000000, 0.0005603000000000, 0.0002317900000000 ] - [ 0.0004955400000000, 0.0004563800000000, 0.0000836200000000 ] - [ -0.0004228100000000, 0.0003829700000000, -0.0000272500000000 ] - [ 0.0007395100000000, 0.0006352000000000, 0.0001207200000000 ] - [ 0.0039568200000000, 0.0074310700000000, 0.0005018800000000 ] - [ 0.0012366600000000, 0.0040517200000000, 0.0008512100000000 ] - [ -0.0013015900000000, 0.0040222500000000, 0.0010535300000000 ] - [ -0.0038687000000000, 0.0074439000000000, 0.0005826800000000 ] - [ 0.0002689000000000, 0.0001091100000000, -0.0001331800000000 ] - [ 0.0009488600000000, -0.0002094400000000, 0.0004862600000000 ] - [ -0.0013068100000000, -0.0000419300000000, 0.0007911500000000 ] - [ 0.0000875900000000, -0.0000525300000000, 0.0001702700000000 ] - [ -0.0005905300000000, -0.0001206400000000, 0.0000721900000000 ] - [ -0.0000763600000000, 0.0000189400000000, 0.0002133000000000 ] - [ 0.0004349900000000, -0.0001470700000000, -0.0000900700000000 ] - [ 0.0002345300000000, 0.0000388500000000, -0.0002306100000000 ] - [ 0.0006712600000000, 0.0014547900000000, 0.0006291100000000 ] - [ -0.0004103100000000, 0.0006251900000000, -0.0001724900000000 ] - [ 0.0004990800000000, 0.0005886900000000, 0.0000149400000000 ] - [ -0.0007673600000000, 0.0014916000000000, 0.0008215300000000 ] - [ 0.0100187200000000, 0.0098269400000000, -0.0046674400000000 ] - [ -0.0015952700000000, -0.0039546900000000, -0.0027418400000000 ] - [ 0.0016127400000000, -0.0034289400000000, -0.0025573100000000 ] - [ -0.0104582800000000, 0.0094824700000000, -0.0047727700000000 ] - [ -0.0006761200000000, 0.0004585600000000, 0.0036452500000000 ] - [ -0.0017136600000000, -0.0020040700000000, 0.0005942300000000 ] - [ 0.0017313500000000, -0.0019757800000000, -0.0000923100000000 ] - [ 0.0006800300000000, 0.0004393600000000, 0.0029470800000000 ] - [ -0.0002987700000000, -0.0005111100000000, -0.0002831000000000 ] - [ 0.0003495900000000, -0.0007384700000000, 0.0001929600000000 ] - [ -0.0004213100000000, -0.0006691800000000, 0.0003066000000000 ] - [ 0.0003754200000000, -0.0005818500000000, -0.0001720400000000 ] - [ -0.0009262400000000, -0.0022497100000000, -0.0011146100000000 ] - [ 0.0006492300000000, -0.0014574200000000, 0.0001061500000000 ] - [ -0.0005827600000000, -0.0015235600000000, -0.0000126000000000 ] - [ 0.0008403700000000, -0.0021760400000000, -0.0012218300000000 ] - [ -0.0001618300000000, -0.0005761200000000, -0.0001506300000000 ] - [ -0.0002542800000000, -0.0012483800000000, 0.0001555900000000 ] - [ 0.0001693400000000, -0.0012839000000000, 0.0003427300000000 ] - [ 0.0002546300000000, -0.0005408700000000, 0.0000368000000000 ] - [ 0.0000025100000000, -0.0020668200000000, 0.0025922700000000 ] - [ 0.0021109800000000, -0.0006368300000000, -0.0006788800000000 ] - [ -0.0024450300000000, -0.0004822700000000, -0.0003730900000000 ] - [ 0.0003775300000000, -0.0022452800000000, 0.0028799900000000 ] - [ -0.0033255400000000, -0.0032836900000000, 0.0021932100000000 ] - [ -0.0029964200000000, -0.0059660700000000, -0.0026693900000000 ] - [ 0.0033822400000000, -0.0061522900000000, -0.0029970500000000 ] - [ 0.0029558200000000, -0.0030900400000000, 0.0018709500000000 ] - [ 0.0005348200000000, -0.0014503000000000, -0.0004098100000000 ] - [ 0.0007338100000000, -0.0025004900000000, 0.0001530400000000 ] - [ -0.0006530200000000, -0.0025408500000000, 0.0003459500000000 ] - [ -0.0006313600000000, -0.0014177100000000, -0.0002250600000000 ] - [ 0.0004449500000000, 0.0003146000000000, -0.0001655000000000 ] - [ 0.0009451300000000, -0.0006450100000000, -0.0003255300000000 ] - [ -0.0009456100000000, -0.0008701000000000, -0.0001867700000000 ] - [ -0.0004455900000000, 0.0005477900000000, -0.0000292600000000 ] - [ 0.0019162300000000, -0.0147586000000000, -0.0154973400000000 ] - [ -0.0020297900000000, -0.0145108100000000, -0.0154629300000000 ] - [ 0.0007105200000000, -0.0008964600000000, -0.0001936000000000 ] - [ -0.0007046000000000, -0.0010047800000000, -0.0001928700000000 ] - [ 0.0030953500000000, 0.0085498200000000, -0.0127838400000000 ] - [ 0.0075670500000000, 0.0064880700000000, 0.0015450900000000 ] - [ -0.0076461400000000, 0.0062912300000000, 0.0016848800000000 ] - [ -0.0031757100000000, 0.0087285500000000, -0.0126242500000000 ] - [ -0.0000603200000000, 0.0012175300000000, -0.0000379000000000 ] - [ 0.0000538700000000, 0.0013202700000000, -0.0000373600000000 ] - [ -0.0002702800000000, 0.0034861500000000, 0.0010104900000000 ] - [ 0.0002848900000000, 0.0033802600000000, 0.0009994900000000 ] - [ 0.0001097800000000, -0.0307550600000000, 0.0291883000000000 ] - [ 0.0002560500000000, -0.0008658900000000, -0.0007461600000000 ] - [ 0.0002958000000000, -0.0086636400000000, 0.0038654100000000 ] - [ -0.0002620000000000, -0.0005595100000000, -0.0003738100000000 ] - [ -0.0003977500000000, 0.0008276000000000, -0.0002786400000000 ] - [ 0.0000040700000000, -0.0003662800000000, 0.0001308100000000 ] - [ -0.0001834800000000, -0.0001836300000000, 0.0004693500000000 ] - [ 0.0005801200000000, 0.0006318800000000, 0.0000627500000000 ] - [ -0.0001871200000000, 0.0002127900000000, 0.0002128200000000 ] - [ 0.0038181000000000, -0.0002384800000000, 0.0022182400000000 ] - [ -0.0036323800000000, -0.0004118900000000, 0.0018761600000000 ] - [ 0.0000065300000000, 0.0004006100000000, -0.0001280100000000 ] - [ -0.0002621200000000, 0.0005330800000000, -0.0001828600000000 ] - [ 0.0002553600000000, 0.0028110200000000, 0.0003940700000000 ] - [ 0.0002661700000000, 0.0012418400000000, -0.0003823000000000 ] - [ -0.0002592500000000, 0.0035060000000000, 0.0004823300000000 ] - [ -0.0021111800000000, -0.0011200300000000, -0.0008535400000000 ] - [ 0.0016432300000000, 0.0086857700000000, -0.0015583100000000 ] - [ -0.0018052000000000, 0.0088076400000000, -0.0011935400000000 ] - [ 0.0022897200000000, -0.0012974200000000, -0.0005208800000000 ] - [ -0.0026422100000000, -0.0016300500000000, 0.0025111900000000 ] - [ 0.0023752100000000, 0.0017924500000000, 0.0003764400000000 ] - [ -0.0022035200000000, 0.0015982100000000, 0.0000277600000000 ] - [ 0.0024836400000000, -0.0015040200000000, 0.0021882200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000052600000000, 0.0003834100000000, -0.0001033900000000 ] - [ 0.0004534900000000, -0.0003177400000000, -0.0003449600000000 ] - [ -0.0004549500000000, 0.0002233300000000, -0.0001478900000000 ] - [ 0.0000049000000000, -0.0001565600000000, 0.0000949700000000 ] - [ 0.0000183300000000, 0.0000508300000000, 0.0001881000000000 ] - [ 0.0002764900000000, -0.0001139600000000, 0.0006381800000000 ] - [ -0.0002762600000000, -0.0000826200000000, -0.0000519300000000 ] - [ -0.0000187800000000, 0.0000197900000000, -0.0005027000000000 ] - [ 0.0030696800000000, 0.0035173400000000, 0.0060830700000000 ] - [ -0.0036516300000000, 0.0047564100000000, -0.0056251700000000 ] - [ 0.0035678900000000, 0.0048268100000000, -0.0055236300000000 ] - [ -0.0029553500000000, 0.0034553900000000, 0.0062744900000000 ] - [ 0.0004559700000000, -0.0001073900000000, 0.0001460500000000 ] - [ -0.0002388900000000, 0.0000033700000000, -0.0001427400000000 ] - [ 0.0003125600000000, -0.0000691000000000, -0.0002532100000000 ] - [ -0.0005327600000000, -0.0000344100000000, 0.0000337300000000 ] - [ -0.0041598100000000, 0.0048304500000000, 0.0238075100000000 ] - [ -0.0070411100000000, -0.0007182900000000, 0.0004122600000000 ] - [ 0.0069233300000000, -0.0007692600000000, 0.0005922900000000 ] - [ 0.0051657000000000, 0.0049885500000000, 0.0257167200000000 ] - [ 0.0001728800000000, 0.0000690000000000, -0.0001720700000000 ] - [ -0.0010606300000000, 0.0000504600000000, -0.0002540400000000 ] - [ 0.0007053100000000, 0.0002143900000000, 0.0000469800000000 ] - [ 0.0001842400000000, -0.0000944000000000, 0.0001310700000000 ] - [ -0.0002113200000000, -0.0003279800000000, -0.0000564100000000 ] - [ 0.0004275600000000, 0.0001548800000000, 0.0001874700000000 ] - [ -0.0000690000000000, -0.0000084900000000, -0.0001151300000000 ] - [ -0.0001465400000000, -0.0001639500000000, -0.0003599100000000 ] - [ -0.0009575300000000, -0.0004063600000000, -0.0005562900000000 ] - [ 0.0003825000000000, -0.0002330200000000, -0.0000217300000000 ] - [ -0.0002933000000000, -0.0002701500000000, 0.0001649500000000 ] - [ 0.0008638400000000, -0.0003681700000000, -0.0003621700000000 ] - [ -0.0110114700000000, -0.0074865300000000, 0.0078711600000000 ] - [ -0.0009404400000000, -0.0011700500000000, -0.0013113100000000 ] - [ 0.0009435800000000, -0.0006318500000000, -0.0011146700000000 ] - [ 0.0106748100000000, -0.0077756600000000, 0.0080062000000000 ] - [ 0.0004418200000000, 0.0003847100000000, -0.0041385700000000 ] - [ -0.0010299300000000, -0.0005118900000000, 0.0019774800000000 ] - [ 0.0010365000000000, -0.0004823900000000, 0.0012908500000000 ] - [ -0.0004184900000000, 0.0003348100000000, -0.0048488200000000 ] - [ -0.0000263200000000, 0.0002076900000000, 0.0000876900000000 ] - [ -0.0000183900000000, 0.0001565000000000, -0.0002470800000000 ] - [ -0.0000555600000000, 0.0002277200000000, -0.0001347200000000 ] - [ 0.0001007100000000, 0.0001354600000000, 0.0001981000000000 ] - [ -0.0003300000000000, 0.0006201200000000, 0.0008257200000000 ] - [ 0.0004701300000000, 0.0001176800000000, -0.0004795900000000 ] - [ -0.0003986800000000, 0.0000429900000000, -0.0005902100000000 ] - [ 0.0002551200000000, 0.0006904400000000, 0.0007114600000000 ] - [ 0.0000438600000000, 0.0001450700000000, -0.0000897500000000 ] - [ 0.0002119900000000, 0.0003384500000000, -0.0000723000000000 ] - [ -0.0003013600000000, 0.0003022400000000, 0.0001150300000000 ] - [ 0.0000469800000000, 0.0001815700000000, 0.0000978300000000 ] - [ 0.0002507500000000, 0.0026688200000000, -0.0023209600000000 ] - [ 0.0009199900000000, -0.0002611700000000, 0.0000595800000000 ] - [ -0.0012725900000000, -0.0000985100000000, 0.0003578000000000 ] - [ 0.0001207900000000, 0.0025159300000000, -0.0020038100000000 ] - [ 0.0021326100000000, 0.0018610600000000, -0.0018101900000000 ] - [ -0.0023533600000000, -0.0048902000000000, 0.0006378000000000 ] - [ 0.0027226700000000, -0.0050706800000000, 0.0003550200000000 ] - [ -0.0024944900000000, 0.0020408100000000, -0.0021403700000000 ] - [ -0.0000381100000000, 0.0003399400000000, 0.0000267700000000 ] - [ -0.0004322800000000, 0.0005913100000000, -0.0001090600000000 ] - [ 0.0005195400000000, 0.0005537200000000, 0.0000761300000000 ] - [ -0.0000529600000000, 0.0003763500000000, 0.0002160800000000 ] - [ 0.0000478300000000, -0.0001518100000000, 0.0000115300000000 ] - [ -0.0009256600000000, 0.0003851000000000, -0.0002364800000000 ] - [ 0.0009248500000000, 0.0001515000000000, -0.0001010800000000 ] - [ -0.0000467700000000, 0.0000771700000000, 0.0001492200000000 ] - [ -0.0310311000000000, -0.0172644100000000, 0.0065169600000000 ] - [ 0.0312605700000000, -0.0172799900000000, 0.0065478900000000 ] - [ -0.0008622300000000, 0.0000183800000000, 0.0000321600000000 ] - [ 0.0008664100000000, -0.0000870800000000, 0.0000344600000000 ] - [ -0.0055875600000000, -0.0087820600000000, 0.0121349200000000 ] - [ 0.0048932600000000, 0.0030228200000000, -0.0006470200000000 ] - [ -0.0049108700000000, 0.0027965100000000, -0.0005131300000000 ] - [ 0.0054958300000000, -0.0085233100000000, 0.0123505200000000 ] - [ 0.0002625100000000, -0.0004402800000000, 0.0000549800000000 ] - [ -0.0002632200000000, -0.0003355500000000, 0.0000548600000000 ] - [ 0.0006307600000000, -0.0004452300000000, -0.0003496300000000 ] - [ -0.0006265900000000, -0.0005514200000000, -0.0003438400000000 ] - [ -0.0010620800000000, 0.0291862100000000, -0.0983003300000000 ] - [ 0.0002638900000000, 0.0007461800000000, 0.0032182900000000 ] - [ 0.0002924300000000, 0.0038649400000000, -0.0056362700000000 ] - [ -0.0002606500000000, 0.0003735200000000, 0.0003809400000000 ] - [ 0.0004592600000000, -0.0008574200000000, 0.0003947200000000 ] - [ -0.0000624100000000, 0.0000103600000000, -0.0004478200000000 ] - [ -0.0001154900000000, 0.0001950800000000, -0.0001088200000000 ] - [ -0.0002765900000000, -0.0010414700000000, 0.0007368500000000 ] - [ -0.0001133900000000, -0.0002633400000000, 0.0002805900000000 ] - [ -0.0007825800000000, 0.0011318600000000, -0.0024837000000000 ] - [ 0.0009544300000000, 0.0009459500000000, -0.0028133300000000 ] - [ -0.0000655100000000, -0.0000780100000000, -0.0000595300000000 ] - [ -0.0002614200000000, -0.0001826100000000, -0.0000396700000000 ] - [ 0.0002602100000000, -0.0003942600000000, 0.0005961800000000 ] - [ 0.0002621100000000, -0.0003823800000000, -0.0001862300000000 ] - [ -0.0002614700000000, -0.0004824900000000, 0.0010584100000000 ] - [ 0.0005469600000000, 0.0005288200000000, 0.0012431000000000 ] - [ 0.0003141900000000, -0.0021495500000000, -0.0033264600000000 ] - [ -0.0004891300000000, -0.0019458200000000, -0.0029929200000000 ] - [ -0.0003783000000000, 0.0003405300000000, 0.0015826500000000 ] - [ -0.0000199000000000, 0.0048357200000000, 0.0110538800000000 ] - [ -0.0004121400000000, -0.0008034400000000, -0.0008409500000000 ] - [ 0.0005917800000000, -0.0009934700000000, -0.0011833000000000 ] - [ -0.0001411900000000, 0.0050677400000000, 0.0107536800000000 ]- atom: 85 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015023900000000, 0.0015114400000000, -0.0001419700000000 ] - [ 0.0009070100000000, -0.0013277400000000, -0.0009351600000000 ] - [ -0.0006759200000000, -0.0044714000000000, -0.0009032500000000 ] - [ 0.0008273900000000, 0.0030831400000000, -0.0073253600000000 ] - [ 0.0011536400000000, 0.0023901000000000, 0.0008037900000000 ] - [ 0.0011405300000000, -0.0005346900000000, 0.0002921700000000 ] - [ -0.0009290900000000, -0.0020088300000000, 0.0006267500000000 ] - [ 0.0156120500000000, -0.0084141500000000, -0.0007016000000000 ] - [ 0.0011899000000000, -0.0001569000000000, -0.0002302300000000 ] - [ 0.0034700700000000, 0.0043988100000000, -0.0037098800000000 ] - [ 0.0012816400000000, -0.0001410500000000, 0.0005943000000000 ] - [ 0.0016555300000000, 0.0007926100000000, -0.0027704900000000 ] - [ -0.0017890100000000, -0.0003654900000000, -0.0000890800000000 ] - [ -0.0010304500000000, -0.0002541700000000, 0.0001879000000000 ] - [ -0.0017767200000000, -0.0007588000000000, 0.0001687300000000 ] - [ -0.0011264100000000, -0.0002143800000000, -0.0001367900000000 ] - [ 0.0009833300000000, 0.0013635600000000, 0.0006967100000000 ] - [ 0.0041177000000000, 0.0025270000000000, -0.0022976700000000 ] - [ 0.0026818800000000, -0.0014739500000000, 0.0007487400000000 ] - [ -0.0013173500000000, 0.0020214600000000, -0.0019201600000000 ] - [ -0.0043492600000000, -0.0046929000000000, -0.0050221400000000 ] - [ 0.0133976000000000, 0.0087310200000000, -0.0206927800000000 ] - [ 0.0019438700000000, -0.0007933600000000, 0.0000038300000000 ] - [ 0.0002888600000000, 0.0002302400000000, 0.0006160300000000 ] - [ 0.0025510500000000, 0.0009008300000000, 0.0005494500000000 ] - [ 0.0006922300000000, 0.0004679600000000, -0.0000914100000000 ] - [ -0.0020307800000000, -0.0015959000000000, 0.0016861100000000 ] - [ 0.0091157800000000, -0.0009474500000000, 0.0009243700000000 ] - [ -0.0015826600000000, 0.0003357700000000, -0.0001063500000000 ] - [ -0.0013585800000000, -0.0002970600000000, 0.0001640500000000 ] - [ -0.0015601300000000, -0.0015612500000000, 0.0002976600000000 ] - [ -0.0019034300000000, -0.0007926900000000, 0.0001297500000000 ] - [ -0.0014710800000000, 0.0009959100000000, -0.0006629900000000 ] - [ -0.0022402000000000, -0.0002148000000000, 0.0001733100000000 ] - [ -0.0013782100000000, -0.0002294300000000, -0.0002200000000000 ] - [ -0.0009700800000000, -0.0002634500000000, 0.0000873800000000 ] - [ -0.0020676400000000, 0.0003364600000000, 0.0002974500000000 ] - [ -0.0020609700000000, -0.0001687900000000, 0.0005125000000000 ] - [ -0.0014979300000000, -0.0002775600000000, -0.0003083700000000 ] - [ -0.0011667700000000, -0.0000007300000000, -0.0003661600000000 ] - [ -0.0019675900000000, 0.0004724700000000, -0.0001505200000000 ] - [ -0.0013640900000000, 0.0003982700000000, -0.0001716500000000 ] - [ -0.0023776700000000, 0.0002859700000000, -0.0002149600000000 ] - [ -0.0012479300000000, 0.0005910400000000, 0.0003443600000000 ] - [ 0.0008987400000000, -0.0016848100000000, -0.0008417900000000 ] - [ 0.0304718600000000, 0.0007735700000000, -0.0097635700000000 ] - [ 0.0008026500000000, -0.0021316300000000, 0.0000475200000000 ] - [ 0.0038828800000000, 0.0008438300000000, 0.0056001900000000 ] - [ -0.0021243500000000, 0.0004562800000000, -0.0004803500000000 ] - [ -0.0019568300000000, -0.0003372500000000, -0.0001038400000000 ] - [ -0.0023573400000000, 0.0008572900000000, 0.0000786100000000 ] - [ -0.0022541500000000, 0.0019073700000000, 0.0008482900000000 ] - [ -0.0010763400000000, -0.0008579700000000, -0.0002983700000000 ] - [ -0.0018903400000000, -0.0007689500000000, -0.0001855900000000 ] - [ -0.0027415900000000, 0.0008597500000000, 0.0002511900000000 ] - [ -0.0029787700000000, 0.0013053900000000, -0.0007401000000000 ] - [ -0.0026358800000000, -0.0005627000000000, 0.0001529200000000 ] - [ -0.0027161900000000, -0.0001922300000000, 0.0011778900000000 ] - [ -0.0009505300000000, 0.0000278800000000, -0.0002062600000000 ] - [ -0.0016900000000000, 0.0004806500000000, -0.0001598800000000 ] - [ 0.0076216900000000, -0.0043348000000000, 0.0030511100000000 ] - [ 0.0000442600000000, -0.0023840500000000, -0.0015658900000000 ] - [ -0.0019568700000000, -0.0056934500000000, 0.0052022000000000 ] - [ 0.0044467200000000, 0.0036968400000000, 0.0020664500000000 ] - [ -0.0024731800000000, -0.0029252300000000, -0.0013467200000000 ] - [ -0.0023044900000000, 0.0011457600000000, 0.0006553400000000 ] - [ 0.0072444000000000, 0.0086637300000000, -0.0074850500000000 ] - [ 0.0120290200000000, 0.0083460400000000, 0.0330699800000000 ] - [ -0.0036200400000000, -0.0000056600000000, -0.0005041300000000 ] - [ -0.0014336500000000, -0.0073101000000000, 0.0105639200000000 ] - [ 0.0028581700000000, 0.0010508900000000, -0.0001875100000000 ] - [ 0.0028800100000000, 0.0005337800000000, -0.0000052400000000 ] - [ 0.0046745400000000, -0.0012904100000000, 0.0003929500000000 ] - [ 0.0044877500000000, 0.0000553100000000, -0.0004597800000000 ] - [ 0.0024393800000000, 0.0007498200000000, 0.0003442500000000 ] - [ 0.0024561500000000, 0.0001632900000000, 0.0000036200000000 ] - [ 0.0038583700000000, -0.0007352300000000, 0.0003783600000000 ] - [ 0.0037461400000000, -0.0010220400000000, -0.0000711300000000 ] - [ -0.0000135900000000, 0.0073460800000000, 0.0034238200000000 ] - [ -0.0055628400000000, 0.0161419400000000, -0.0247588700000000 ] - [ 0.0005481800000000, -0.0004873600000000, 0.0003679500000000 ] - [ -0.0060273700000000, 0.0017171300000000, -0.0003997100000000 ] - [ 0.0025246100000000, -0.0000961200000000, -0.0000242600000000 ] - [ 0.0013469900000000, 0.0022918000000000, 0.0005036900000000 ] - [ -0.0948511900000000, -0.0258787300000000, 0.0211815100000000 ] - [ 0.0029869800000000, 0.0015020000000000, 0.0004472100000000 ] - [ 0.0001944700000000, 0.0003600300000000, -0.0001038300000000 ] - [ -0.0044354400000000, 0.0007859800000000, 0.0003505900000000 ] - [ 0.0007927600000000, -0.0013774200000000, 0.0000696700000000 ] - [ -0.0025098000000000, 0.0002910500000000, 0.0004062600000000 ] - [ -0.0080483100000000, 0.0018192000000000, 0.0000698400000000 ] - [ 0.0086782200000000, 0.0010324700000000, -0.0018601400000000 ] - [ 0.0012944600000000, -0.0022025100000000, 0.0004615400000000 ] - [ 0.0032139900000000, 0.0000927800000000, -0.0000266800000000 ] - [ -0.0069536800000000, -0.0025581900000000, 0.0000754100000000 ] - [ 0.0054637900000000, 0.0037164500000000, 0.0008723300000000 ] - [ 0.0019952800000000, 0.0002541700000000, -0.0001750500000000 ] - [ 0.0009053600000000, 0.0019524800000000, -0.0006703700000000 ] - [ 0.0018599900000000, -0.0007189000000000, 0.0012502500000000 ] - [ 0.0029754100000000, -0.0001153200000000, 0.0002428600000000 ] - [ 0.0069882100000000, -0.0055489100000000, -0.0014747900000000 ] - [ 0.0030263800000000, 0.0002619500000000, 0.0002153200000000 ] - [ 0.0021851900000000, -0.0003284900000000, -0.0000701500000000 ] - [ 0.0004672400000000, 0.0001883200000000, -0.0005903300000000 ]- atom: 85 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014918900000000, -0.0009727500000000, -0.0000510000000000 ] - [ -0.0009043300000000, 0.0007868800000000, 0.0007360500000000 ] - [ 0.0006921000000000, 0.0050027600000000, 0.0011151300000000 ] - [ -0.0008145700000000, -0.0036369300000000, 0.0074944900000000 ] - [ -0.0011474700000000, -0.0023446700000000, -0.0001087900000000 ] - [ -0.0011378000000000, 0.0005047900000000, 0.0003984000000000 ] - [ 0.0009656800000000, 0.0020581100000000, -0.0013168800000000 ] - [ -0.0143255900000000, 0.0079715900000000, 0.0005017500000000 ] - [ -0.0011197900000000, 0.0002243200000000, 0.0001168600000000 ] - [ -0.0036427700000000, -0.0043315200000000, 0.0035826100000000 ] - [ -0.0013583400000000, 0.0002121700000000, -0.0004841000000000 ] - [ -0.0015907700000000, -0.0008654500000000, 0.0028899600000000 ] - [ 0.0017142800000000, 0.0002914900000000, 0.0001989000000000 ] - [ 0.0011047200000000, 0.0003251300000000, -0.0000759400000000 ] - [ 0.0018489100000000, 0.0006841400000000, -0.0002783300000000 ] - [ 0.0010523400000000, 0.0002857000000000, 0.0000254700000000 ] - [ -0.0009018600000000, -0.0014069500000000, -0.0008861000000000 ] - [ -0.0042098700000000, -0.0024937100000000, 0.0021167500000000 ] - [ -0.0027766100000000, 0.0014415600000000, -0.0005623500000000 ] - [ 0.0013983500000000, -0.0019799000000000, 0.0021024500000000 ] - [ 0.0047073100000000, 0.0048443800000000, 0.0046902300000000 ] - [ -0.0138177700000000, -0.0087157000000000, 0.0200032100000000 ] - [ -0.0022992000000000, 0.0009551600000000, 0.0002982700000000 ] - [ 0.0000704500000000, -0.0003939200000000, -0.0003097300000000 ] - [ -0.0028993100000000, -0.0010634900000000, -0.0002437800000000 ] - [ -0.0003313100000000, -0.0003026900000000, 0.0003939900000000 ] - [ 0.0023954700000000, 0.0014105800000000, -0.0019630900000000 ] - [ -0.0093724000000000, 0.0011297800000000, -0.0010902200000000 ] - [ 0.0014924200000000, -0.0003728200000000, -0.0000815100000000 ] - [ 0.0014492200000000, 0.0003316900000000, -0.0003500800000000 ] - [ 0.0016493200000000, 0.0015234300000000, -0.0001107700000000 ] - [ 0.0018120600000000, 0.0008277900000000, 0.0000576800000000 ] - [ 0.0014712000000000, -0.0004608100000000, 0.0004696400000000 ] - [ 0.0022387600000000, -0.0003238100000000, -0.0003708200000000 ] - [ 0.0013760800000000, 0.0007705300000000, 0.0004174700000000 ] - [ 0.0009674800000000, -0.0002769600000000, 0.0001094200000000 ] - [ 0.0020699300000000, -0.0003071900000000, 0.0003934400000000 ] - [ 0.0020608500000000, 0.0001380600000000, 0.0001808100000000 ] - [ 0.0014942900000000, 0.0003094200000000, -0.0003823200000000 ] - [ 0.0011638300000000, -0.0000315600000000, -0.0003257400000000 ] - [ 0.0020393300000000, -0.0003978000000000, 0.0000422800000000 ] - [ 0.0012888700000000, -0.0004687400000000, 0.0000603400000000 ] - [ 0.0023021800000000, -0.0002137300000000, 0.0003265900000000 ] - [ 0.0013208600000000, -0.0006611100000000, -0.0002320800000000 ] - [ -0.0010031700000000, 0.0015849200000000, 0.0009340600000000 ] - [ -0.0319983800000000, -0.0010808000000000, 0.0110026500000000 ] - [ -0.0007520500000000, 0.0020544100000000, -0.0001452300000000 ] - [ -0.0039703800000000, -0.0007614500000000, -0.0057354600000000 ] - [ 0.0022144600000000, -0.0004916200000000, 0.0002914800000000 ] - [ 0.0018656200000000, 0.0003747800000000, -0.0000835400000000 ] - [ 0.0022664500000000, -0.0008926100000000, 0.0001083000000000 ] - [ 0.0023388900000000, -0.0018663200000000, -0.0006584600000000 ] - [ 0.0014283600000000, 0.0010193400000000, -0.0000049800000000 ] - [ 0.0015284900000000, 0.0006041600000000, -0.0001176800000000 ] - [ 0.0023834500000000, -0.0006959900000000, 0.0000514400000000 ] - [ 0.0033477900000000, -0.0014757000000000, 0.0010479200000000 ] - [ 0.0022802700000000, 0.0003981800000000, 0.0001506500000000 ] - [ 0.0030741600000000, 0.0003589000000000, -0.0008769200000000 ] - [ 0.0012993300000000, -0.0001888000000000, -0.0000953600000000 ] - [ 0.0013302700000000, -0.0003168400000000, -0.0001435900000000 ] - [ -0.0077409700000000, 0.0043096500000000, -0.0032410400000000 ] - [ 0.0000158200000000, 0.0024455200000000, 0.0013905700000000 ] - [ 0.0020382200000000, 0.0056464000000000, -0.0050168500000000 ] - [ -0.0044890500000000, -0.0036277600000000, -0.0018767900000000 ] - [ 0.0024597400000000, 0.0026902800000000, 0.0011959900000000 ] - [ 0.0022958300000000, -0.0009159200000000, -0.0007908100000000 ] - [ -0.0073058200000000, -0.0088415300000000, 0.0074927000000000 ] - [ -0.0119245300000000, -0.0080328200000000, -0.0325722700000000 ] - [ 0.0036304400000000, -0.0000960900000000, 0.0005067600000000 ] - [ 0.0014313700000000, 0.0074314700000000, -0.0105764800000000 ] - [ -0.0028584800000000, -0.0009417900000000, 0.0001862700000000 ] - [ -0.0028814500000000, -0.0006378100000000, 0.0000052400000000 ] - [ -0.0046854300000000, 0.0010701700000000, -0.0005321600000000 ] - [ -0.0044887000000000, 0.0001732600000000, 0.0003215400000000 ] - [ -0.0024334200000000, -0.0009829900000000, -0.0002089500000000 ] - [ -0.0024511900000000, 0.0000689200000000, 0.0001332800000000 ] - [ -0.0038581800000000, 0.0006270400000000, -0.0003778700000000 ] - [ -0.0037424600000000, 0.0011222400000000, 0.0000704800000000 ] - [ 0.0001361600000000, -0.0072398900000000, -0.0034502200000000 ] - [ 0.0055486600000000, -0.0162948200000000, 0.0248486800000000 ] - [ -0.0010675000000000, 0.0004906600000000, -0.0003675600000000 ] - [ 0.0065406700000000, -0.0017312900000000, 0.0004034900000000 ] - [ -0.0020011800000000, 0.0000978400000000, 0.0000237800000000 ] - [ -0.0018706200000000, -0.0022867400000000, -0.0005003600000000 ] - [ 0.0953609600000000, 0.0263764200000000, -0.0231892300000000 ] - [ -0.0031709500000000, -0.0016798700000000, -0.0007884900000000 ] - [ -0.0003776600000000, -0.0001745100000000, 0.0004420700000000 ] - [ 0.0046063200000000, -0.0009545900000000, -0.0000154000000000 ] - [ -0.0009724000000000, 0.0011890900000000, 0.0002706000000000 ] - [ 0.0026847000000000, -0.0001006300000000, -0.0000661100000000 ] - [ 0.0082404500000000, -0.0020213800000000, -0.0004060900000000 ] - [ -0.0088127700000000, -0.0008450700000000, 0.0015243300000000 ] - [ -0.0018217400000000, 0.0021981900000000, -0.0004638300000000 ] - [ -0.0026899300000000, -0.0000946100000000, 0.0000265700000000 ] - [ 0.0074523700000000, 0.0025677800000000, -0.0000461600000000 ] - [ -0.0060032500000000, -0.0037341000000000, -0.0008646400000000 ] - [ -0.0018153500000000, -0.0000684700000000, -0.0001638500000000 ] - [ -0.0010740700000000, -0.0021369600000000, 0.0003314500000000 ] - [ -0.0020351600000000, 0.0009009900000000, -0.0009236400000000 ] - [ -0.0027967800000000, -0.0000687800000000, 0.0000984500000000 ] - [ -0.0072156500000000, 0.0054060200000000, 0.0018375600000000 ] - [ -0.0028477300000000, -0.0000772000000000, 0.0001242100000000 ] - [ -0.0020048200000000, 0.0001428400000000, -0.0002686400000000 ] - [ -0.0006426500000000, -0.0000010000000000, 0.0002495900000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020967000000000, -0.0011298500000000, -0.0003639500000000 ] - [ -0.0002452200000000, -0.0025507900000000, -0.0016389600000000 ] - [ -0.0037516000000000, -0.0017414400000000, 0.0004266600000000 ] - [ -0.0011432500000000, 0.0043962100000000, -0.0007213400000000 ] - [ 0.0020754000000000, -0.0020784900000000, 0.0001224800000000 ] - [ 0.0000572600000000, -0.0012440400000000, 0.0003493300000000 ] - [ -0.0029888800000000, -0.0014057800000000, 0.0009895700000000 ] - [ -0.0021391200000000, 0.0067616600000000, 0.0020231600000000 ] - [ 0.0004437900000000, -0.0025653000000000, -0.0008143100000000 ] - [ 0.0019132000000000, -0.0013234200000000, 0.0038381300000000 ] - [ 0.0003991300000000, -0.0028361400000000, 0.0005297500000000 ] - [ 0.0020599900000000, 0.0002314500000000, 0.0038769200000000 ] - [ -0.0004855400000000, 0.0000084700000000, 0.0001236200000000 ] - [ -0.0000787200000000, -0.0004512500000000, 0.0001625500000000 ] - [ -0.0004708300000000, 0.0000062700000000, -0.0001041100000000 ] - [ -0.0001424700000000, -0.0003697100000000, -0.0001658000000000 ] - [ 0.0005598500000000, -0.0015224800000000, -0.0008918900000000 ] - [ -0.0011361200000000, -0.0040506000000000, 0.0028248800000000 ] - [ 0.0014352300000000, -0.0026910500000000, -0.0006296300000000 ] - [ 0.0041344300000000, -0.0043511200000000, 0.0027148900000000 ] - [ -0.0005944500000000, 0.0039214200000000, 0.0024556400000000 ] - [ 0.0057816100000000, 0.0074553600000000, -0.0159732300000000 ] - [ 0.0009945800000000, -0.0020725300000000, 0.0003962600000000 ] - [ 0.0017138000000000, -0.0019114800000000, -0.0003007900000000 ] - [ -0.0000245200000000, -0.0025079800000000, -0.0004504900000000 ] - [ 0.0000573800000000, -0.0009731500000000, 0.0002077500000000 ] - [ -0.0038283100000000, 0.0019259300000000, -0.0004414100000000 ] - [ -0.0036798300000000, 0.0087954900000000, 0.0038531500000000 ] - [ -0.0001330800000000, -0.0001743600000000, -0.0000992000000000 ] - [ -0.0007600800000000, -0.0004853200000000, 0.0002732500000000 ] - [ -0.0004497000000000, -0.0004055200000000, 0.0000707700000000 ] - [ -0.0003896400000000, -0.0003036900000000, 0.0000143100000000 ] - [ 0.0005308900000000, 0.0006157100000000, -0.0001987900000000 ] - [ -0.0004588500000000, 0.0005161400000000, 0.0003960800000000 ] - [ -0.0007737300000000, -0.0002463900000000, -0.0001582700000000 ] - [ 0.0001677500000000, -0.0010186400000000, 0.0005724000000000 ] - [ 0.0006195600000000, 0.0002508600000000, 0.0004148900000000 ] - [ -0.0002891700000000, 0.0004516000000000, 0.0003308700000000 ] - [ -0.0005893000000000, -0.0002574200000000, -0.0003732400000000 ] - [ 0.0000280900000000, -0.0004842800000000, -0.0004170500000000 ] - [ -0.0000622000000000, 0.0005413000000000, 0.0001795200000000 ] - [ 0.0001234200000000, -0.0000811100000000, -0.0000467400000000 ] - [ -0.0000181200000000, 0.0004313300000000, -0.0000331000000000 ] - [ 0.0002316300000000, -0.0001091200000000, 0.0000034900000000 ] - [ -0.0040577100000000, -0.0063532500000000, -0.0042845800000000 ] - [ 0.0049361400000000, 0.0053167600000000, -0.0035617200000000 ] - [ -0.0038042400000000, -0.0044524000000000, 0.0020362600000000 ] - [ -0.0004234300000000, 0.0043521200000000, 0.0012639200000000 ] - [ 0.0004334400000000, 0.0003204400000000, 0.0002207200000000 ] - [ 0.0000305800000000, 0.0002443900000000, -0.0001760400000000 ] - [ -0.0001398600000000, 0.0001889400000000, 0.0001232500000000 ] - [ 0.0004515600000000, 0.0003720700000000, 0.0000334400000000 ] - [ -0.0003619800000000, -0.0008799700000000, -0.0001292100000000 ] - [ -0.0007174300000000, -0.0006405300000000, -0.0001593000000000 ] - [ -0.0004864500000000, 0.0005881600000000, 0.0001568700000000 ] - [ 0.0010064400000000, 0.0011751300000000, 0.0007487400000000 ] - [ 0.0002357500000000, 0.0004200200000000, 0.0001880000000000 ] - [ 0.0001790300000000, 0.0010765600000000, 0.0002315600000000 ] - [ -0.0004078400000000, -0.0011425100000000, -0.0000237000000000 ] - [ -0.0001942100000000, -0.0003228100000000, -0.0001597300000000 ] - [ -0.0025465600000000, 0.0006442900000000, 0.0041808300000000 ] - [ -0.0061256200000000, 0.0005804800000000, -0.0008799900000000 ] - [ -0.0016016600000000, 0.0006575900000000, 0.0000099000000000 ] - [ 0.0000833900000000, 0.0176006800000000, 0.0117910300000000 ] - [ -0.0017611400000000, 0.0042078600000000, 0.0008378200000000 ] - [ -0.0011046800000000, 0.0033879300000000, 0.0011335300000000 ] - [ 0.0127550500000000, 0.0030782100000000, -0.0055181300000000 ] - [ 0.0111168800000000, -0.0165291900000000, -0.0063857000000000 ] - [ -0.0019199700000000, 0.0040878600000000, 0.0003159600000000 ] - [ -0.0042436400000000, 0.0105083200000000, -0.0138328700000000 ] - [ 0.0008869200000000, 0.0000664400000000, 0.0000366700000000 ] - [ 0.0005254600000000, 0.0006910900000000, -0.0000174200000000 ] - [ -0.0007181100000000, -0.0006462900000000, 0.0000214200000000 ] - [ 0.0000254900000000, -0.0011584800000000, -0.0004734200000000 ] - [ 0.0008210400000000, 0.0007542000000000, 0.0004222200000000 ] - [ 0.0005663800000000, 0.0014092500000000, -0.0002476500000000 ] - [ -0.0002625900000000, -0.0008518200000000, -0.0001719300000000 ] - [ -0.0003375100000000, 0.0000721300000000, 0.0000241100000000 ] - [ 0.0183367600000000, 0.0136053800000000, 0.0033197700000000 ] - [ 0.0090193300000000, -0.0037130300000000, -0.0077206800000000 ] - [ -0.0019984100000000, 0.0007284500000000, -0.0009512600000000 ] - [ 0.0025922600000000, 0.0087807200000000, 0.0020573000000000 ] - [ 0.0001940400000000, 0.0003054200000000, -0.0001702500000000 ] - [ 0.0017185900000000, 0.0016919900000000, 0.0009001000000000 ] - [ -0.0258317200000000, -0.0520774500000000, 0.0055211100000000 ] - [ 0.0014937700000000, -0.0005018400000000, -0.0011698000000000 ] - [ -0.0003539900000000, 0.0012659100000000, 0.0004344300000000 ] - [ -0.0007803600000000, 0.0074140600000000, -0.0016850800000000 ] - [ -0.0013672300000000, 0.0005825700000000, -0.0004561500000000 ] - [ 0.0002874200000000, 0.0046465700000000, 0.0000846000000000 ] - [ -0.0018126700000000, -0.0001018700000000, -0.0008060900000000 ] - [ -0.0010436400000000, -0.0021398100000000, 0.0011363100000000 ] - [ -0.0010999100000000, -0.0012013700000000, 0.0004324600000000 ] - [ 0.0006889700000000, -0.0002732500000000, -0.0001017700000000 ] - [ -0.0044241500000000, -0.0015543200000000, 0.0049421400000000 ] - [ 0.0029046900000000, -0.0003137100000000, -0.0010299800000000 ] - [ 0.0002494200000000, 0.0006599200000000, -0.0002808600000000 ] - [ 0.0019534000000000, 0.0019056900000000, 0.0006848700000000 ] - [ 0.0007221900000000, -0.0037755400000000, 0.0001630100000000 ] - [ 0.0001109300000000, -0.0004281400000000, 0.0005023500000000 ] - [ -0.0055803000000000, -0.0027415900000000, 0.0030559500000000 ] - [ 0.0002574500000000, -0.0004660000000000, -0.0000109600000000 ] - [ 0.0003239600000000, 0.0001786300000000, 0.0000595600000000 ] - [ -0.0001906900000000, 0.0037322000000000, 0.0000060000000000 ]- atom: 85 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0021053600000000, 0.0016642100000000, 0.0001785600000000 ] - [ 0.0002372500000000, 0.0020111200000000, 0.0014378800000000 ] - [ 0.0037395200000000, 0.0023165000000000, -0.0001906900000000 ] - [ 0.0011395300000000, -0.0049490700000000, 0.0009436700000000 ] - [ -0.0020976500000000, 0.0021205100000000, 0.0005718800000000 ] - [ -0.0000637900000000, 0.0012181100000000, 0.0003411800000000 ] - [ 0.0030259200000000, 0.0014771900000000, -0.0016907700000000 ] - [ 0.0021938500000000, -0.0067551800000000, -0.0026716000000000 ] - [ -0.0003656500000000, 0.0026322000000000, 0.0007018600000000 ] - [ -0.0022041400000000, 0.0015466300000000, -0.0039670500000000 ] - [ -0.0004677900000000, 0.0029099200000000, -0.0004257700000000 ] - [ -0.0019851400000000, -0.0002909100000000, -0.0037294600000000 ] - [ 0.0004157800000000, -0.0000767700000000, -0.0000122100000000 ] - [ 0.0001527900000000, 0.0005256700000000, -0.0000523000000000 ] - [ 0.0005470900000000, -0.0000724900000000, -0.0000072100000000 ] - [ 0.0000686800000000, 0.0004435800000000, 0.0000553100000000 ] - [ -0.0004655600000000, 0.0014846700000000, 0.0006995600000000 ] - [ 0.0010454000000000, 0.0040729500000000, -0.0029903400000000 ] - [ -0.0015243100000000, 0.0026546900000000, 0.0008023500000000 ] - [ -0.0040295000000000, 0.0043756100000000, -0.0025140600000000 ] - [ 0.0009718600000000, -0.0037377700000000, -0.0027489200000000 ] - [ -0.0059733900000000, -0.0076637500000000, 0.0153842000000000 ] - [ -0.0013611000000000, 0.0022397900000000, -0.0000978200000000 ] - [ -0.0013668800000000, 0.0017540400000000, 0.0006100200000000 ] - [ -0.0003397600000000, 0.0023436800000000, 0.0007595300000000 ] - [ 0.0002941800000000, 0.0011345000000000, 0.0000930200000000 ] - [ 0.0042092700000000, -0.0020777500000000, 0.0001437700000000 ] - [ 0.0033651500000000, -0.0086061300000000, -0.0040069000000000 ] - [ 0.0000446900000000, 0.0001400500000000, -0.0000881000000000 ] - [ 0.0008471700000000, 0.0005282200000000, -0.0004588300000000 ] - [ 0.0005405900000000, 0.0003755700000000, 0.0001136200000000 ] - [ 0.0003027300000000, 0.0003449100000000, 0.0001731200000000 ] - [ -0.0005273700000000, -0.0000718900000000, 0.0000006800000000 ] - [ 0.0004553200000000, -0.0010548700000000, -0.0005918000000000 ] - [ 0.0007768100000000, 0.0007830000000000, 0.0003515300000000 ] - [ -0.0001647200000000, 0.0004791400000000, -0.0003760600000000 ] - [ -0.0006157500000000, -0.0002173500000000, 0.0002761700000000 ] - [ 0.0002890100000000, -0.0004836900000000, 0.0003642800000000 ] - [ 0.0005915200000000, 0.0002861800000000, -0.0003164700000000 ] - [ -0.0000245000000000, 0.0004527700000000, -0.0002762400000000 ] - [ 0.0001392700000000, -0.0004703600000000, -0.0002880300000000 ] - [ -0.0001972600000000, 0.0000060500000000, -0.0000627900000000 ] - [ -0.0000510600000000, -0.0003619100000000, 0.0001471200000000 ] - [ -0.0001573500000000, 0.0000327800000000, 0.0001059400000000 ] - [ 0.0039818200000000, 0.0062745300000000, 0.0043931400000000 ] - [ -0.0048393900000000, -0.0051842400000000, 0.0037096500000000 ] - [ 0.0039001100000000, 0.0043933600000000, -0.0021428300000000 ] - [ 0.0003609800000000, -0.0042950300000000, -0.0013464000000000 ] - [ -0.0003408200000000, -0.0003645400000000, -0.0004072900000000 ] - [ -0.0001180100000000, -0.0002089500000000, -0.0000110700000000 ] - [ 0.0000544700000000, -0.0002298300000000, 0.0000645700000000 ] - [ -0.0003592300000000, -0.0003430400000000, 0.0001513900000000 ] - [ 0.0007220900000000, 0.0010405400000000, -0.0001759800000000 ] - [ 0.0003610800000000, 0.0004760300000000, -0.0001440600000000 ] - [ 0.0001287500000000, -0.0004228100000000, 0.0001459600000000 ] - [ -0.0006435300000000, -0.0013342200000000, -0.0004450900000000 ] - [ -0.0005911900000000, -0.0005814300000000, 0.0001147300000000 ] - [ 0.0001739900000000, -0.0009071600000000, 0.0000766900000000 ] - [ 0.0007702200000000, 0.0009759500000000, -0.0002765900000000 ] - [ -0.0001602600000000, 0.0004841200000000, -0.0001438500000000 ] - [ 0.0024889900000000, -0.0007373000000000, -0.0043710300000000 ] - [ 0.0062442900000000, -0.0005505100000000, 0.0006971800000000 ] - [ 0.0016823300000000, -0.0007400400000000, 0.0002053900000000 ] - [ -0.0004830800000000, -0.0185708400000000, -0.0124834600000000 ] - [ 0.0017793900000000, -0.0044466800000000, -0.0009997700000000 ] - [ 0.0011164200000000, -0.0031586100000000, -0.0012639100000000 ] - [ -0.0128036600000000, -0.0034173600000000, 0.0055461100000000 ] - [ -0.0112007400000000, 0.0167274700000000, 0.0063883700000000 ] - [ 0.0019092600000000, -0.0041887500000000, -0.0003087000000000 ] - [ 0.0041962900000000, -0.0103327500000000, 0.0137371300000000 ] - [ -0.0008876300000000, 0.0000299200000000, -0.0000369700000000 ] - [ -0.0005289600000000, -0.0008003000000000, 0.0000177500000000 ] - [ 0.0007119000000000, 0.0004127100000000, -0.0001579400000000 ] - [ -0.0000226300000000, 0.0013884500000000, 0.0003323000000000 ] - [ -0.0008297000000000, -0.0009781300000000, -0.0002845200000000 ] - [ -0.0005710000000000, -0.0011763300000000, 0.0003849100000000 ] - [ 0.0002568500000000, 0.0007522300000000, 0.0001699900000000 ] - [ 0.0003324600000000, 0.0000400700000000, -0.0000245800000000 ] - [ -0.0183883600000000, -0.0135693600000000, -0.0034013400000000 ] - [ -0.0091067700000000, 0.0037578500000000, 0.0076429300000000 ] - [ 0.0014643300000000, -0.0007306700000000, 0.0009476000000000 ] - [ -0.0020344000000000, -0.0087121600000000, -0.0020382100000000 ] - [ 0.0003247100000000, -0.0003075300000000, 0.0001710800000000 ] - [ -0.0022316000000000, -0.0016981900000000, -0.0008971000000000 ] - [ 0.0264103800000000, 0.0528765800000000, -0.0046449200000000 ] - [ -0.0016875800000000, 0.0003111200000000, 0.0008301100000000 ] - [ 0.0001807500000000, -0.0010837100000000, -0.0000964800000000 ] - [ 0.0009598700000000, -0.0076420700000000, 0.0020447500000000 ] - [ 0.0012000000000000, -0.0007612800000000, 0.0007996800000000 ] - [ -0.0001045900000000, -0.0044554900000000, 0.0002495000000000 ] - [ 0.0020278500000000, -0.0001215100000000, 0.0004791100000000 ] - [ 0.0008345800000000, 0.0023210700000000, -0.0014700700000000 ] - [ 0.0005761400000000, 0.0012166900000000, -0.0004367800000000 ] - [ -0.0001678300000000, 0.0002770100000000, 0.0001040000000000 ] - [ 0.0049622100000000, 0.0015803400000000, -0.0049613200000000 ] - [ -0.0034198900000000, 0.0003373100000000, 0.0010474700000000 ] - [ -0.0000732200000000, -0.0004747300000000, -0.0000591900000000 ] - [ -0.0021355400000000, -0.0020791000000000, -0.0010314900000000 ] - [ -0.0008968600000000, 0.0039574200000000, 0.0001687600000000 ] - [ 0.0000643400000000, 0.0002406900000000, -0.0001613300000000 ] - [ 0.0053749300000000, 0.0025219700000000, -0.0026961600000000 ] - [ -0.0000821400000000, 0.0006513100000000, 0.0003491900000000 ] - [ -0.0001476600000000, -0.0003601300000000, -0.0003991700000000 ] - [ -0.0000009200000000, -0.0035443100000000, -0.0003436600000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012611500000000, -0.0002940000000000, -0.0004717000000000 ] - [ -0.0002253900000000, -0.0000340700000000, 0.0003476600000000 ] - [ 0.0032401300000000, 0.0047437000000000, 0.0053623200000000 ] - [ -0.0026308200000000, 0.0038485000000000, -0.0057902900000000 ] - [ 0.0004483400000000, 0.0004272100000000, 0.0014319700000000 ] - [ -0.0000657900000000, 0.0003796700000000, -0.0001012500000000 ] - [ 0.0048164400000000, 0.0038126700000000, -0.0062104700000000 ] - [ 0.0001029100000000, -0.0006798000000000, 0.0052887900000000 ] - [ 0.0002836700000000, -0.0004810300000000, -0.0007511600000000 ] - [ -0.0013689100000000, 0.0007268200000000, 0.0035700300000000 ] - [ 0.0002653000000000, -0.0002985200000000, 0.0007079800000000 ] - [ -0.0018501000000000, 0.0010502400000000, -0.0007718700000000 ] - [ 0.0004009900000000, -0.0001467100000000, -0.0000768900000000 ] - [ 0.0000973300000000, 0.0000886200000000, 0.0001309100000000 ] - [ 0.0003666000000000, -0.0002404800000000, 0.0002741100000000 ] - [ 0.0000076400000000, 0.0000629800000000, -0.0001283100000000 ] - [ 0.0001925800000000, -0.0003539000000000, -0.0001674400000000 ] - [ -0.0006245100000000, 0.0009149400000000, 0.0000817000000000 ] - [ 0.0010362700000000, -0.0019674700000000, -0.0000424100000000 ] - [ -0.0007248100000000, 0.0004085500000000, 0.0002758900000000 ] - [ -0.0055171500000000, -0.0011759400000000, -0.0013940400000000 ] - [ -0.0159181200000000, -0.0140181800000000, 0.0412621300000000 ] - [ -0.0006441100000000, 0.0008227900000000, -0.0002245800000000 ] - [ 0.0005003500000000, -0.0000110500000000, 0.0005202100000000 ] - [ 0.0005226600000000, -0.0001615900000000, 0.0005205700000000 ] - [ 0.0002973500000000, 0.0003767000000000, 0.0000127200000000 ] - [ 0.0064688300000000, -0.0003020900000000, 0.0004159400000000 ] - [ 0.0004659900000000, 0.0075190800000000, 0.0092344800000000 ] - [ 0.0000151800000000, -0.0001056500000000, -0.0001064400000000 ] - [ 0.0006986400000000, 0.0000672000000000, -0.0002220700000000 ] - [ 0.0001010500000000, -0.0002403000000000, 0.0000459700000000 ] - [ 0.0001589900000000, 0.0000274200000000, 0.0001549200000000 ] - [ -0.0001437800000000, 0.0000586500000000, -0.0000032500000000 ] - [ 0.0006023600000000, -0.0004025600000000, -0.0002214000000000 ] - [ -0.0003034600000000, 0.0004136700000000, 0.0003373900000000 ] - [ -0.0000195100000000, -0.0002353700000000, 0.0000109400000000 ] - [ -0.0000193200000000, -0.0000177600000000, 0.0005903600000000 ] - [ 0.0001317600000000, 0.0000886000000000, -0.0000516400000000 ] - [ -0.0001474200000000, 0.0001438400000000, -0.0005614100000000 ] - [ -0.0000466800000000, 0.0000351300000000, -0.0002122000000000 ] - [ -0.0002694400000000, -0.0000212500000000, -0.0003838600000000 ] - [ -0.0000161100000000, 0.0000990600000000, -0.0000061300000000 ] - [ -0.0005533100000000, 0.0000574700000000, 0.0000985500000000 ] - [ 0.0000665300000000, 0.0001755500000000, 0.0000559600000000 ] - [ -0.0026487900000000, -0.0031083800000000, -0.0037739100000000 ] - [ -0.0149974900000000, -0.0018774800000000, 0.0100057800000000 ] - [ -0.0027003800000000, -0.0024254800000000, 0.0030819200000000 ] - [ 0.0005584200000000, -0.0004739800000000, -0.0063897800000000 ] - [ -0.0005793900000000, 0.0003209500000000, -0.0001423700000000 ] - [ -0.0000326400000000, 0.0001089900000000, -0.0001041100000000 ] - [ -0.0002794400000000, 0.0001645500000000, -0.0000241300000000 ] - [ 0.0000118100000000, 0.0001443600000000, 0.0003993700000000 ] - [ 0.0002266400000000, 0.0003778800000000, 0.0000271700000000 ] - [ -0.0003182700000000, -0.0000055200000000, -0.0001803300000000 ] - [ 0.0001199900000000, -0.0001029500000000, 0.0000409200000000 ] - [ -0.0001146400000000, -0.0000582600000000, 0.0006122100000000 ] - [ -0.0002689300000000, -0.0001994800000000, 0.0002079700000000 ] - [ 0.0010569200000000, -0.0000627800000000, -0.0005339300000000 ] - [ -0.0003844700000000, 0.0000428800000000, -0.0001830900000000 ] - [ -0.0002287500000000, 0.0002054200000000, -0.0001354200000000 ] - [ 0.0008696600000000, 0.0037405800000000, -0.0039822800000000 ] - [ -0.0042629300000000, -0.0000703200000000, 0.0000769600000000 ] - [ 0.0028310100000000, 0.0026503700000000, -0.0026726900000000 ] - [ -0.0004367000000000, 0.0111605500000000, 0.0109403800000000 ] - [ -0.0013093900000000, 0.0003926100000000, -0.0015755100000000 ] - [ 0.0002870100000000, -0.0004437300000000, 0.0002391000000000 ] - [ -0.0224739200000000, -0.0150356800000000, 0.0012141300000000 ] - [ 0.0298206200000000, -0.0077414400000000, 0.0135882800000000 ] - [ -0.0012766900000000, 0.0011896600000000, -0.0000672900000000 ] - [ 0.0030458000000000, -0.0034910400000000, 0.0001317700000000 ] - [ -0.0007714400000000, 0.0002967700000000, -0.0002145200000000 ] - [ -0.0000693000000000, -0.0000026100000000, -0.0000299300000000 ] - [ 0.0002431300000000, -0.0000431100000000, -0.0002967100000000 ] - [ -0.0008983200000000, 0.0000356500000000, 0.0004685200000000 ] - [ 0.0006362500000000, -0.0004667300000000, 0.0000824400000000 ] - [ -0.0000349600000000, -0.0000580900000000, 0.0000738000000000 ] - [ 0.0007363600000000, -0.0000470800000000, 0.0003143000000000 ] - [ 0.0000023800000000, -0.0001477800000000, 0.0000264800000000 ] - [ 0.0137046700000000, 0.0097762200000000, 0.0011858000000000 ] - [ -0.0114999200000000, -0.0076690800000000, 0.0176201100000000 ] - [ 0.0003117500000000, -0.0001066700000000, 0.0005664500000000 ] - [ 0.0006044000000000, 0.0013688700000000, -0.0031670700000000 ] - [ 0.0001978000000000, 0.0000424100000000, 0.0001109200000000 ] - [ -0.0009729900000000, -0.0002019300000000, -0.0010125000000000 ] - [ 0.0216331200000000, 0.0048017700000000, -0.1117136000000000 ] - [ -0.0007078200000000, 0.0009096300000000, 0.0023754400000000 ] - [ -0.0003624200000000, -0.0001734800000000, 0.0004060900000000 ] - [ -0.0000913100000000, -0.0019594300000000, -0.0028979000000000 ] - [ -0.0001904300000000, -0.0007192500000000, -0.0001348600000000 ] - [ -0.0001473800000000, 0.0001737300000000, 0.0010780700000000 ] - [ 0.0003347900000000, 0.0005750200000000, 0.0137546100000000 ] - [ 0.0015963700000000, 0.0013928900000000, -0.0034109400000000 ] - [ -0.0001892800000000, -0.0006894700000000, 0.0014131400000000 ] - [ 0.0002747700000000, -0.0003000800000000, -0.0002783100000000 ] - [ -0.0009656900000000, 0.0023255100000000, 0.0108974200000000 ] - [ -0.0016755600000000, -0.0020428800000000, -0.0026488400000000 ] - [ 0.0000846200000000, -0.0000185400000000, -0.0002226600000000 ] - [ 0.0004106800000000, -0.0009511200000000, 0.0011704500000000 ] - [ 0.0009854500000000, 0.0000968200000000, 0.0023981800000000 ] - [ 0.0000183900000000, 0.0002396600000000, -0.0000430300000000 ] - [ -0.0017373000000000, 0.0027822700000000, -0.0012478900000000 ] - [ 0.0000445500000000, 0.0002731100000000, 0.0004159000000000 ] - [ 0.0001893800000000, -0.0003215200000000, -0.0000605700000000 ] - [ 0.0003298700000000, 0.0002649400000000, -0.0006125900000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012624200000000, 0.0008415200000000, 0.0002665400000000 ] - [ 0.0002244600000000, -0.0005054500000000, -0.0005429500000000 ] - [ -0.0032526800000000, -0.0042247000000000, -0.0051890000000000 ] - [ 0.0025996800000000, -0.0043848400000000, 0.0059971300000000 ] - [ -0.0004471500000000, -0.0004016700000000, -0.0007415600000000 ] - [ 0.0000643600000000, -0.0004074000000000, 0.0007915000000000 ] - [ -0.0047941400000000, -0.0037606200000000, 0.0055081300000000 ] - [ -0.0000223800000000, 0.0006580200000000, -0.0059312300000000 ] - [ -0.0002057700000000, 0.0005512800000000, 0.0006379000000000 ] - [ 0.0012805100000000, -0.0007729200000000, -0.0037078100000000 ] - [ -0.0003359600000000, 0.0003722500000000, -0.0005950300000000 ] - [ 0.0019343000000000, -0.0011417200000000, 0.0008638900000000 ] - [ -0.0004752700000000, 0.0000737800000000, 0.0001865000000000 ] - [ -0.0000229200000000, -0.0000165400000000, -0.0000193600000000 ] - [ -0.0002933600000000, 0.0001683800000000, -0.0003846600000000 ] - [ -0.0000818100000000, 0.0000093900000000, 0.0000173600000000 ] - [ -0.0001016200000000, 0.0003172100000000, -0.0000150200000000 ] - [ 0.0005459200000000, -0.0008709200000000, -0.0002857500000000 ] - [ -0.0011203000000000, 0.0019188600000000, 0.0002335300000000 ] - [ 0.0008024900000000, -0.0003582800000000, -0.0001106500000000 ] - [ 0.0058647600000000, 0.0013584800000000, 0.0011108700000000 ] - [ 0.0168239900000000, 0.0149877500000000, -0.0435623200000000 ] - [ 0.0002805200000000, -0.0006533300000000, 0.0005261600000000 ] - [ -0.0001428100000000, -0.0001515600000000, -0.0002211400000000 ] - [ -0.0008779000000000, -0.0000003400000000, -0.0002201600000000 ] - [ 0.0000596400000000, -0.0002130700000000, 0.0002907100000000 ] - [ -0.0061281800000000, 0.0001290700000000, -0.0007159800000000 ] - [ -0.0003773900000000, -0.0068949700000000, -0.0086943400000000 ] - [ -0.0001054300000000, 0.0000691500000000, -0.0000807800000000 ] - [ -0.0006086700000000, -0.0000293700000000, 0.0000359500000000 ] - [ -0.0000115800000000, 0.0002040300000000, 0.0001402000000000 ] - [ -0.0002496000000000, 0.0000102000000000, 0.0000320700000000 ] - [ 0.0001429700000000, 0.0004815600000000, -0.0001940300000000 ] - [ -0.0006029000000000, -0.0001369600000000, 0.0000271300000000 ] - [ 0.0003038000000000, 0.0001254500000000, -0.0001426300000000 ] - [ 0.0000191900000000, -0.0003028000000000, 0.0001831500000000 ] - [ 0.0000174100000000, 0.0000476100000000, 0.0001017300000000 ] - [ -0.0001298600000000, -0.0001200600000000, 0.0007461000000000 ] - [ 0.0001471300000000, -0.0001136600000000, -0.0001312800000000 ] - [ 0.0000466200000000, -0.0000650000000000, -0.0004806400000000 ] - [ 0.0003417700000000, 0.0000947000000000, 0.0002763400000000 ] - [ -0.0000581100000000, -0.0001712900000000, -0.0001044400000000 ] - [ 0.0004793300000000, 0.0000133800000000, 0.0000150400000000 ] - [ 0.0000071000000000, -0.0002482500000000, 0.0000542900000000 ] - [ 0.0025633500000000, 0.0030209300000000, 0.0038639400000000 ] - [ 0.0145708500000000, 0.0018110300000000, -0.0097682200000000 ] - [ 0.0027767800000000, 0.0023561800000000, -0.0031897800000000 ] - [ -0.0005950800000000, 0.0005640300000000, 0.0062871400000000 ] - [ 0.0006691800000000, -0.0003599000000000, -0.0000408900000000 ] - [ -0.0000569500000000, -0.0000721300000000, -0.0000831300000000 ] - [ 0.0001901100000000, -0.0002022100000000, 0.0002112700000000 ] - [ 0.0000773700000000, -0.0001076700000000, -0.0002144500000000 ] - [ 0.0001312900000000, -0.0002145100000000, -0.0003298600000000 ] - [ -0.0000418300000000, -0.0001585700000000, -0.0001228900000000 ] - [ -0.0004773100000000, 0.0002661500000000, 0.0002618100000000 ] - [ 0.0004700000000000, -0.0001062800000000, -0.0003141100000000 ] - [ -0.0000913300000000, 0.0000349700000000, 0.0000944400000000 ] - [ -0.0006959500000000, 0.0002264600000000, 0.0008426000000000 ] - [ 0.0007392600000000, -0.0002036000000000, -0.0001188000000000 ] - [ -0.0001293800000000, -0.0000419300000000, -0.0001675400000000 ] - [ -0.0009399400000000, -0.0037824100000000, 0.0038229300000000 ] - [ 0.0043546600000000, 0.0001133900000000, -0.0002707900000000 ] - [ -0.0027295000000000, -0.0027051700000000, 0.0028837200000000 ] - [ 0.0001754900000000, -0.0117545000000000, -0.0110050800000000 ] - [ 0.0013073000000000, -0.0006250600000000, 0.0014541000000000 ] - [ -0.0002814400000000, 0.0006706300000000, -0.0003759800000000 ] - [ 0.0225051200000000, 0.0148565300000000, -0.0011374800000000 ] - [ -0.0294971300000000, 0.0079359700000000, -0.0134304600000000 ] - [ 0.0012644400000000, -0.0012901800000000, 0.0000641000000000 ] - [ -0.0030527100000000, 0.0035883600000000, -0.0000390200000000 ] - [ 0.0007734400000000, -0.0001909700000000, 0.0002148400000000 ] - [ 0.0000697800000000, -0.0001029400000000, 0.0000296100000000 ] - [ -0.0002396100000000, -0.0001868700000000, 0.0001605600000000 ] - [ 0.0008973700000000, 0.0001937300000000, -0.0006079800000000 ] - [ -0.0006344200000000, 0.0002361400000000, 0.0000545000000000 ] - [ 0.0000356300000000, 0.0002871000000000, 0.0000631700000000 ] - [ -0.0007354000000000, -0.0000582500000000, -0.0003165300000000 ] - [ -0.0000013700000000, 0.0002531000000000, -0.0000264300000000 ] - [ -0.0136861500000000, -0.0096898400000000, -0.0011911200000000 ] - [ 0.0112810200000000, 0.0074988600000000, -0.0176104400000000 ] - [ -0.0008366600000000, 0.0001098000000000, -0.0005638200000000 ] - [ -0.0000928900000000, -0.0013824900000000, 0.0031523300000000 ] - [ 0.0003265000000000, -0.0000428300000000, -0.0001102500000000 ] - [ 0.0004523100000000, 0.0002018400000000, 0.0010126100000000 ] - [ -0.0227447000000000, -0.0053840100000000, 0.1126143200000000 ] - [ 0.0005288900000000, -0.0010907800000000, -0.0027170900000000 ] - [ 0.0001843500000000, 0.0003576200000000, -0.0000669800000000 ] - [ 0.0002747000000000, 0.0017703600000000, 0.0032220600000000 ] - [ 0.0000111800000000, 0.0005365300000000, 0.0004735400000000 ] - [ 0.0003247500000000, 0.0000089100000000, -0.0007346100000000 ] - [ -0.0001414800000000, -0.0007107700000000, -0.0140787200000000 ] - [ -0.0017871100000000, -0.0012135000000000, 0.0030793500000000 ] - [ -0.0003230300000000, 0.0006851200000000, -0.0014119900000000 ] - [ 0.0002492200000000, 0.0003004700000000, 0.0002784200000000 ] - [ 0.0015007300000000, -0.0023742600000000, -0.0109102000000000 ] - [ 0.0011572700000000, 0.0020508500000000, 0.0026491400000000 ] - [ 0.0000953600000000, 0.0002033200000000, -0.0001166500000000 ] - [ -0.0005903200000000, 0.0007649300000000, -0.0015094100000000 ] - [ -0.0011879700000000, 0.0000909000000000, -0.0020508000000000 ] - [ 0.0001625000000000, -0.0004243800000000, 0.0003824400000000 ] - [ 0.0015753100000000, -0.0029696700000000, 0.0015704400000000 ] - [ 0.0001352800000000, -0.0000874700000000, -0.0000752900000000 ] - [ -0.0000094300000000, 0.0001369900000000, -0.0002784100000000 ] - [ -0.0005094600000000, -0.0000844000000000, 0.0002703600000000 ]