# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/403fc5c0-73b0-4d7e-933c-96d261a1667a/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 Na2Ca(PO3)4 / P4/nbm (125) / materials id 541522](https://mdr.nims.go.jp/datasets/19c57202-3614-4e79-a003-200477c2a0fb) ## 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: "P4/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.642979100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.642979100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.966153020000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: P # 7 coordinates: [ 0.280709210000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.000000000000000, 0.280709210000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.000000000000000, 0.719290790000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.719290790000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.219290790000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.500000000000000, 0.219290790000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.780709210000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.780709210000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: O # 15 coordinates: [ 0.386268440000000, 0.113731560000000, 0.128182740000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.886268440000000, 0.386268440000000, 0.128182740000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.113731560000000, 0.613731560000000, 0.128182740000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.613731560000000, 0.886268440000000, 0.128182740000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.386268440000000, 0.886268440000000, 0.871817260000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.613731560000000, 0.113731560000000, 0.871817260000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.113731560000000, 0.386268440000000, 0.871817260000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.886268440000000, 0.613731560000000, 0.871817260000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.939297600000000, 0.794934170000000, 0.234406190000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.205065830000000, 0.939297600000000, 0.234406190000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.794934170000000, 0.060702400000000, 0.234406190000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.060702400000000, 0.205065830000000, 0.234406190000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.939297600000000, 0.205065830000000, 0.765593810000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.060702400000000, 0.794934170000000, 0.765593810000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.794934170000000, 0.939297600000000, 0.765593810000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.205065830000000, 0.060702400000000, 0.765593810000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.560702400000000, 0.705065830000000, 0.765593810000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.294934170000000, 0.560702400000000, 0.765593810000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.705065830000000, 0.439297600000000, 0.765593810000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.439297600000000, 0.294934170000000, 0.765593810000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.560702400000000, 0.294934170000000, 0.234406190000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.439297600000000, 0.705065830000000, 0.234406190000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.705065830000000, 0.560702400000000, 0.234406190000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.294934170000000, 0.439297600000000, 0.234406190000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.103702392137301, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.103702392137301, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.201363106608423 ] # c*unit_cell: lattice: - [ 9.642979100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.642979100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.966153020000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.280709210000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.000000000000000, 0.280709210000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.000000000000000, 0.719290790000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.719290790000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.219290790000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.500000000000000, 0.219290790000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.780709210000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.780709210000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.386268440000000, 0.113731560000000, 0.128182740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.886268440000000, 0.386268440000000, 0.128182740000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.113731560000000, 0.613731560000000, 0.128182740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.613731560000000, 0.886268440000000, 0.128182740000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.386268440000000, 0.886268440000000, 0.871817260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.613731560000000, 0.113731560000000, 0.871817260000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.113731560000000, 0.386268440000000, 0.871817260000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.886268440000000, 0.613731560000000, 0.871817260000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.939297600000000, 0.794934170000000, 0.234406190000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.205065830000000, 0.939297600000000, 0.234406190000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.794934170000000, 0.060702400000000, 0.234406190000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.060702400000000, 0.205065830000000, 0.234406190000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.939297600000000, 0.205065830000000, 0.765593810000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.060702400000000, 0.794934170000000, 0.765593810000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.794934170000000, 0.939297600000000, 0.765593810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.205065830000000, 0.060702400000000, 0.765593810000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.560702400000000, 0.705065830000000, 0.765593810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.294934170000000, 0.560702400000000, 0.765593810000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.705065830000000, 0.439297600000000, 0.765593810000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.439297600000000, 0.294934170000000, 0.765593810000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.560702400000000, 0.294934170000000, 0.234406190000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.439297600000000, 0.705065830000000, 0.234406190000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.705065830000000, 0.560702400000000, 0.234406190000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.294934170000000, 0.439297600000000, 0.234406190000000 ] mass: 15.999400 reduced_to: 38supercell: lattice: - [ 9.642979100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.642979100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.932306040000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: P # 13 coordinates: [ 0.280709210000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.280709210000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.000000000000000, 0.280709210000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.000000000000000, 0.280709210000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.719290790000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.000000000000000, 0.719290790000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.719290790000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.719290790000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.219290790000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.219290790000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.500000000000000, 0.219290790000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.500000000000000, 0.219290790000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.500000000000000, 0.780709210000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.780709210000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.780709210000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.780709210000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.386268440000000, 0.113731560000000, 0.064091370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.386268440000000, 0.113731560000000, 0.564091370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.886268440000000, 0.386268440000000, 0.064091370000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.886268440000000, 0.386268440000000, 0.564091370000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.113731560000000, 0.613731560000000, 0.064091370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.113731560000000, 0.613731560000000, 0.564091370000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.613731560000000, 0.886268440000000, 0.064091370000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.613731560000000, 0.886268440000000, 0.564091370000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.386268440000000, 0.886268440000000, 0.435908630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.386268440000000, 0.886268440000000, 0.935908630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.613731560000000, 0.113731560000000, 0.435908630000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.613731560000000, 0.113731560000000, 0.935908630000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.113731560000000, 0.386268440000000, 0.435908630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.113731560000000, 0.386268440000000, 0.935908630000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.886268440000000, 0.613731560000000, 0.435908630000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.886268440000000, 0.613731560000000, 0.935908630000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.939297600000000, 0.794934170000000, 0.117203095000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.939297600000000, 0.794934170000000, 0.617203095000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.205065830000000, 0.939297600000000, 0.117203095000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.205065830000000, 0.939297600000000, 0.617203095000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.794934170000000, 0.060702400000000, 0.117203095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.794934170000000, 0.060702400000000, 0.617203095000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.060702400000000, 0.205065830000000, 0.117203095000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.060702400000000, 0.205065830000000, 0.617203095000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.939297600000000, 0.205065830000000, 0.382796905000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.939297600000000, 0.205065830000000, 0.882796905000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.060702400000000, 0.794934170000000, 0.382796905000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.060702400000000, 0.794934170000000, 0.882796905000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.794934170000000, 0.939297600000000, 0.382796905000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.794934170000000, 0.939297600000000, 0.882796905000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.205065830000000, 0.060702400000000, 0.382796905000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.205065830000000, 0.060702400000000, 0.882796905000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.560702400000000, 0.705065830000000, 0.382796905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.560702400000000, 0.705065830000000, 0.882796905000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.294934170000000, 0.560702400000000, 0.382796905000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.294934170000000, 0.560702400000000, 0.882796905000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.705065830000000, 0.439297600000000, 0.382796905000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.705065830000000, 0.439297600000000, 0.882796905000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.439297600000000, 0.294934170000000, 0.382796905000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.439297600000000, 0.294934170000000, 0.882796905000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.560702400000000, 0.294934170000000, 0.117203095000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.560702400000000, 0.294934170000000, 0.617203095000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.439297600000000, 0.705065830000000, 0.117203095000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.439297600000000, 0.705065830000000, 0.617203095000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.705065830000000, 0.560702400000000, 0.117203095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.705065830000000, 0.560702400000000, 0.617203095000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.294934170000000, 0.439297600000000, 0.117203095000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.294934170000000, 0.439297600000000, 0.617203095000000 ] mass: 15.999400 reduced_to: 75displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0673693900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052123500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014972300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008499000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0032762900000000, 0.0062260500000000, 0.0002543400000000 ] - [ -0.0000147700000000, 0.0008386400000000, 0.0000476700000000 ] - [ 0.0032777000000000, -0.0062866800000000, 0.0002577700000000 ] - [ -0.0000217100000000, -0.0008452300000000, 0.0000477100000000 ] - [ 0.0032762900000000, -0.0062260500000000, -0.0002543400000000 ] - [ -0.0000147700000000, -0.0008386400000000, -0.0000476700000000 ] - [ 0.0032777000000000, 0.0062866800000000, -0.0002577700000000 ] - [ -0.0000217100000000, 0.0008452300000000, -0.0000477100000000 ] - [ 0.0148889100000000, 0.0062667700000000, -0.0161967600000000 ] - [ 0.0148889100000000, -0.0062667700000000, 0.0161967600000000 ] - [ -0.0062086000000000, 0.0011927700000000, -0.0028100400000000 ] - [ -0.0062579200000000, -0.0010539400000000, -0.0028830900000000 ] - [ -0.0062579200000000, 0.0010539400000000, 0.0028830900000000 ] - [ -0.0062086000000000, -0.0011927700000000, 0.0028100400000000 ] - [ 0.0146394300000000, 0.0062512900000000, 0.0160797200000000 ] - [ 0.0146394300000000, -0.0062512900000000, -0.0160797200000000 ] - [ -0.0002991100000000, 0.0007922600000000, -0.0001937900000000 ] - [ -0.0002991100000000, -0.0007922600000000, 0.0001937900000000 ] - [ 0.0092354100000000, 0.0002712700000000, -0.0023928200000000 ] - [ 0.0092281700000000, -0.0004219600000000, -0.0023759100000000 ] - [ 0.0092281700000000, 0.0004219600000000, 0.0023759100000000 ] - [ 0.0092354100000000, -0.0002712700000000, 0.0023928200000000 ] - [ -0.0000851200000000, 0.0007993700000000, 0.0001901100000000 ] - [ -0.0000851200000000, -0.0007993700000000, -0.0001901100000000 ] - [ -0.0069948300000000, -0.0051659400000000, 0.0021104400000000 ] - [ -0.0073603000000000, -0.0033421500000000, -0.0025477600000000 ] - [ 0.0025445900000000, -0.0014530500000000, -0.0000215200000000 ] - [ 0.0003721400000000, 0.0007271500000000, 0.0005524700000000 ] - [ 0.0024902100000000, -0.0015420900000000, -0.0002059500000000 ] - [ 0.0003100000000000, 0.0006248600000000, -0.0007565700000000 ] - [ -0.0070545900000000, -0.0050707300000000, -0.0023177500000000 ] - [ -0.0074431000000000, -0.0032622600000000, 0.0023271100000000 ] - [ -0.0069948300000000, 0.0051659400000000, -0.0021104400000000 ] - [ -0.0073603000000000, 0.0033421500000000, 0.0025477600000000 ] - [ -0.0070545900000000, 0.0050707300000000, 0.0023177500000000 ] - [ -0.0074431000000000, 0.0032622600000000, -0.0023271100000000 ] - [ 0.0024902100000000, 0.0015420900000000, 0.0002059500000000 ] - [ 0.0003100000000000, -0.0006248600000000, 0.0007565700000000 ] - [ 0.0025445900000000, 0.0014530500000000, 0.0000215200000000 ] - [ 0.0003721400000000, -0.0007271500000000, -0.0005524700000000 ] - [ 0.0064008100000000, 0.0007049000000000, -0.0003953500000000 ] - [ 0.0026900900000000, -0.0006167600000000, -0.0011095400000000 ] - [ 0.0042836200000000, -0.0026610000000000, 0.0027450000000000 ] - [ -0.0003231700000000, 0.0023800900000000, -0.0046744700000000 ] - [ 0.0038913100000000, -0.0025765800000000, -0.0031036000000000 ] - [ -0.0002180500000000, 0.0023131100000000, 0.0046172300000000 ] - [ 0.0063407800000000, 0.0006292200000000, 0.0003205500000000 ] - [ 0.0026597900000000, -0.0007385300000000, 0.0010996200000000 ] - [ 0.0064008100000000, -0.0007049000000000, 0.0003953500000000 ] - [ 0.0026900900000000, 0.0006167600000000, 0.0011095400000000 ] - [ 0.0063407800000000, -0.0006292200000000, -0.0003205500000000 ] - [ 0.0026597900000000, 0.0007385300000000, -0.0010996200000000 ] - [ 0.0038913100000000, 0.0025765800000000, 0.0031036000000000 ] - [ -0.0002180500000000, -0.0023131100000000, -0.0046172300000000 ] - [ 0.0042836200000000, 0.0026610000000000, -0.0027450000000000 ] - [ -0.0003231700000000, -0.0023800900000000, 0.0046744700000000 ] - [ -0.0025717000000000, -0.0002935900000000, 0.0003927800000000 ] - [ -0.0018020500000000, -0.0002869400000000, -0.0001786900000000 ] - [ -0.0000957500000000, 0.0006153500000000, -0.0003941700000000 ] - [ -0.0000157100000000, -0.0000097400000000, 0.0000638400000000 ] - [ -0.0002255900000000, 0.0006606400000000, 0.0004164800000000 ] - [ -0.0001438500000000, 0.0000356100000000, -0.0000390100000000 ] - [ -0.0025244700000000, -0.0001895300000000, -0.0003680400000000 ] - [ -0.0017515900000000, -0.0001816800000000, 0.0002147200000000 ] - [ -0.0025717000000000, 0.0002935900000000, -0.0003927800000000 ] - [ -0.0018020500000000, 0.0002869400000000, 0.0001786900000000 ] - [ -0.0025244700000000, 0.0001895300000000, 0.0003680400000000 ] - [ -0.0017515900000000, 0.0001816800000000, -0.0002147200000000 ] - [ -0.0002255900000000, -0.0006606400000000, -0.0004164800000000 ] - [ -0.0001438500000000, -0.0000356100000000, 0.0000390100000000 ] - [ -0.0000957500000000, -0.0006153500000000, 0.0003941700000000 ] - [ -0.0000157100000000, 0.0000097400000000, -0.0000638400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0546007000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0109353700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043059400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040325200000000 ] - [ 0.0003125900000000, -0.0002891000000000, -0.0047701300000000 ] - [ -0.0000394300000000, 0.0000355000000000, 0.0027992400000000 ] - [ 0.0002891000000000, 0.0003125900000000, -0.0047701300000000 ] - [ -0.0000355000000000, -0.0000394300000000, 0.0027992400000000 ] - [ -0.0002891000000000, -0.0003125900000000, -0.0047701300000000 ] - [ 0.0000355000000000, 0.0000394300000000, 0.0027992400000000 ] - [ -0.0003125900000000, 0.0002891000000000, -0.0047701300000000 ] - [ 0.0000394300000000, -0.0000355000000000, 0.0027992400000000 ] - [ -0.0110054600000000, -0.0039100900000000, 0.0112291400000000 ] - [ 0.0112279800000000, -0.0038884400000000, 0.0112144500000000 ] - [ 0.0039100900000000, -0.0110054600000000, 0.0112291400000000 ] - [ 0.0038884400000000, 0.0112279800000000, 0.0112144500000000 ] - [ -0.0039100900000000, 0.0110054600000000, 0.0112291400000000 ] - [ -0.0038884400000000, -0.0112279800000000, 0.0112144500000000 ] - [ 0.0110054600000000, 0.0039100900000000, 0.0112291400000000 ] - [ -0.0112279800000000, 0.0038884400000000, 0.0112144500000000 ] - [ -0.0043567800000000, -0.0002447000000000, 0.0004874800000000 ] - [ 0.0042063900000000, -0.0002410500000000, 0.0004845100000000 ] - [ 0.0002447000000000, -0.0043567800000000, 0.0004874800000000 ] - [ 0.0002410500000000, 0.0042063900000000, 0.0004845100000000 ] - [ -0.0002447000000000, 0.0043567800000000, 0.0004874800000000 ] - [ -0.0002410500000000, -0.0042063900000000, 0.0004845100000000 ] - [ 0.0043567800000000, 0.0002447000000000, 0.0004874800000000 ] - [ -0.0042063900000000, 0.0002410500000000, 0.0004845100000000 ] - [ 0.0031410100000000, 0.0033685500000000, -0.0006773000000000 ] - [ -0.0027785100000000, -0.0021299100000000, -0.0024303100000000 ] - [ -0.0033685500000000, 0.0031410100000000, -0.0006773000000000 ] - [ 0.0021299100000000, -0.0027785100000000, -0.0024303100000000 ] - [ 0.0033685500000000, -0.0031410100000000, -0.0006773000000000 ] - [ -0.0021299100000000, 0.0027785100000000, -0.0024303100000000 ] - [ -0.0031410100000000, -0.0033685500000000, -0.0006773000000000 ] - [ 0.0027785100000000, 0.0021299100000000, -0.0024303100000000 ] - [ -0.0030760700000000, 0.0034380300000000, -0.0005114700000000 ] - [ 0.0028564300000000, -0.0020611400000000, -0.0022880200000000 ] - [ 0.0030760700000000, -0.0034380300000000, -0.0005114700000000 ] - [ -0.0028564300000000, 0.0020611400000000, -0.0022880200000000 ] - [ -0.0034380300000000, -0.0030760700000000, -0.0005114700000000 ] - [ 0.0020611400000000, 0.0028564300000000, -0.0022880200000000 ] - [ 0.0034380300000000, 0.0030760700000000, -0.0005114700000000 ] - [ -0.0020611400000000, -0.0028564300000000, -0.0022880200000000 ] - [ 0.0016213200000000, -0.0006606900000000, 0.0025874500000000 ] - [ 0.0010411600000000, 0.0011120800000000, -0.0046718700000000 ] - [ 0.0006606900000000, 0.0016213200000000, 0.0025874500000000 ] - [ -0.0011120800000000, 0.0010411600000000, -0.0046718700000000 ] - [ -0.0006606900000000, -0.0016213200000000, 0.0025874500000000 ] - [ 0.0011120800000000, -0.0010411600000000, -0.0046718700000000 ] - [ -0.0016213200000000, 0.0006606900000000, 0.0025874500000000 ] - [ -0.0010411600000000, -0.0011120800000000, -0.0046718700000000 ] - [ -0.0016105600000000, -0.0005638500000000, 0.0027823500000000 ] - [ -0.0009846200000000, 0.0009672300000000, -0.0046422200000000 ] - [ 0.0016105600000000, 0.0005638500000000, 0.0027823500000000 ] - [ 0.0009846200000000, -0.0009672300000000, -0.0046422200000000 ] - [ 0.0005638500000000, -0.0016105600000000, 0.0027823500000000 ] - [ -0.0009672300000000, -0.0009846200000000, -0.0046422200000000 ] - [ -0.0005638500000000, 0.0016105600000000, 0.0027823500000000 ] - [ 0.0009672300000000, 0.0009846200000000, -0.0046422200000000 ] - [ 0.0000851400000000, 0.0014828200000000, 0.0013975100000000 ] - [ 0.0000648800000000, -0.0015056100000000, -0.0016625200000000 ] - [ -0.0014828200000000, 0.0000851400000000, 0.0013975100000000 ] - [ 0.0015056100000000, 0.0000648800000000, -0.0016625200000000 ] - [ 0.0014828200000000, -0.0000851400000000, 0.0013975100000000 ] - [ -0.0015056100000000, -0.0000648800000000, -0.0016625200000000 ] - [ -0.0000851400000000, -0.0014828200000000, 0.0013975100000000 ] - [ -0.0000648800000000, 0.0015056100000000, -0.0016625200000000 ] - [ -0.0001461200000000, 0.0016046600000000, 0.0013554100000000 ] - [ -0.0001215500000000, -0.0013826500000000, -0.0016990000000000 ] - [ 0.0001461200000000, -0.0016046600000000, 0.0013554100000000 ] - [ 0.0001215500000000, 0.0013826500000000, -0.0016990000000000 ] - [ -0.0016046600000000, -0.0001461200000000, 0.0013554100000000 ] - [ 0.0013826500000000, -0.0001215500000000, -0.0016990000000000 ] - [ 0.0016046600000000, 0.0001461200000000, 0.0013554100000000 ] - [ -0.0013826500000000, 0.0001215500000000, -0.0016990000000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0032780000000000, 0.0062845800000000, 0.0002980600000000 ] - [ -0.0000223100000000, 0.0008427100000000, -0.0000357600000000 ] - [ 0.0032723600000000, 0.0062292000000000, 0.0003019800000000 ] - [ -0.0000164200000000, 0.0008419200000000, -0.0000367200000000 ] - [ -0.0346475000000000, -0.0135964400000000, 0.0126881900000000 ] - [ -0.0009587100000000, 0.0001705600000000, 0.0000164700000000 ] - [ 0.0023774600000000, 0.0000374300000000, -0.0001074500000000 ] - [ 0.0008957900000000, 0.0000867800000000, -0.0000804900000000 ] - [ -0.0004604700000000, -0.0000376600000000, -0.0000494700000000 ] - [ -0.0002611900000000, -0.0000870600000000, 0.0000600900000000 ] - [ 0.0003675200000000, -0.0000371400000000, 0.0000006700000000 ] - [ 0.0002304400000000, -0.0000683700000000, 0.0000066100000000 ] - [ 0.0028114500000000, -0.0006436300000000, -0.0007819000000000 ] - [ 0.0030542600000000, -0.0014074100000000, -0.0006119300000000 ] - [ -0.0000634100000000, -0.0002314100000000, -0.0002864700000000 ] - [ 0.0004332800000000, -0.0004272600000000, 0.0002230200000000 ] - [ 0.0046117800000000, -0.0046094900000000, -0.0081633600000000 ] - [ 0.0031437800000000, -0.0012635400000000, 0.0073992100000000 ] - [ -0.0062923200000000, -0.0034268700000000, 0.0012738700000000 ] - [ -0.0039683600000000, -0.0016657800000000, 0.0005790500000000 ] - [ 0.0028860200000000, -0.0014171800000000, -0.0006201200000000 ] - [ 0.0026490500000000, -0.0006517900000000, -0.0007765700000000 ] - [ 0.0004429800000000, -0.0005882700000000, 0.0002211900000000 ] - [ -0.0000518400000000, -0.0003946600000000, -0.0002851100000000 ] - [ 0.0031738900000000, -0.0010590200000000, 0.0073299600000000 ] - [ 0.0046031100000000, -0.0044758600000000, -0.0081350600000000 ] - [ -0.0038390000000000, -0.0016486900000000, 0.0006115500000000 ] - [ -0.0061417700000000, -0.0034150300000000, 0.0012490800000000 ] - [ -0.0005906900000000, -0.0000200500000000, -0.0001299800000000 ] - [ -0.0002710600000000, 0.0002657100000000, 0.0000187200000000 ] - [ 0.0009698200000000, -0.0001332000000000, -0.0001676500000000 ] - [ 0.0004244000000000, 0.0009505800000000, -0.0003418300000000 ] - [ -0.0028165900000000, 0.0024974900000000, 0.0008631100000000 ] - [ -0.0019081200000000, 0.0015450900000000, -0.0006525600000000 ] - [ 0.0023014300000000, 0.0018507800000000, -0.0019044500000000 ] - [ 0.0020196100000000, 0.0026614100000000, 0.0007132800000000 ] - [ -0.0027437200000000, 0.0025741100000000, 0.0010611300000000 ] - [ -0.0018377500000000, 0.0016117300000000, -0.0004395200000000 ] - [ 0.0008825400000000, -0.0002005500000000, 0.0000377200000000 ] - [ 0.0003440600000000, 0.0008780900000000, -0.0001335000000000 ] - [ -0.0006607200000000, 0.0000593800000000, 0.0000765300000000 ] - [ -0.0003379900000000, 0.0003451100000000, 0.0002259400000000 ] - [ 0.0024229900000000, 0.0017635900000000, -0.0016575600000000 ] - [ 0.0021088000000000, 0.0025989100000000, 0.0009202300000000 ] - [ 0.0100353000000000, 0.0024878000000000, -0.0054794800000000 ] - [ 0.0003681100000000, -0.0005707400000000, -0.0014671400000000 ] - [ -0.0017112200000000, -0.0002705200000000, 0.0005959900000000 ] - [ -0.0011933100000000, -0.0000690600000000, 0.0003195700000000 ] - [ 0.0021184200000000, -0.0000842700000000, 0.0008250500000000 ] - [ 0.0008750200000000, 0.0000297100000000, -0.0001886000000000 ] - [ -0.0000771200000000, -0.0003013500000000, 0.0002726000000000 ] - [ -0.0002084300000000, 0.0000464500000000, -0.0001301600000000 ] - [ 0.0000501600000000, -0.0002335800000000, -0.0002230200000000 ] - [ 0.0001378700000000, -0.0000039000000000, 0.0000894300000000 ] - [ -0.0025004800000000, -0.0000282600000000, -0.0028436900000000 ] - [ -0.0014715200000000, 0.0000823500000000, 0.0024394800000000 ] - [ 0.0030727600000000, 0.0025884900000000, 0.0011601400000000 ] - [ 0.0018948900000000, -0.0000854700000000, -0.0005007500000000 ] - [ -0.0012641400000000, 0.0001183100000000, -0.0004436100000000 ] - [ -0.0007851400000000, 0.0000432700000000, -0.0000737500000000 ] - [ 0.0094826800000000, 0.0022567500000000, -0.0050035100000000 ] - [ 0.0003078900000000, -0.0006936000000000, -0.0014346300000000 ] - [ -0.0015923000000000, -0.0003175900000000, 0.0006187500000000 ] - [ -0.0010737400000000, -0.0001185900000000, 0.0003515900000000 ] - [ 0.0019942400000000, -0.0000408800000000, 0.0008570800000000 ] - [ 0.0007543700000000, 0.0000765700000000, -0.0001763100000000 ] - [ -0.0000339700000000, -0.0001761800000000, 0.0002933500000000 ] - [ -0.0001596000000000, 0.0001673600000000, -0.0001032000000000 ] - [ -0.0000048500000000, -0.0001131100000000, -0.0002480400000000 ] - [ 0.0000825300000000, 0.0001176200000000, 0.0000645900000000 ] - [ -0.0024372400000000, -0.0001536400000000, -0.0028279100000000 ] - [ -0.0014242100000000, -0.0000348200000000, 0.0024229300000000 ] - [ 0.0029828100000000, 0.0025588200000000, 0.0011476700000000 ] - [ 0.0017733200000000, -0.0001333600000000, -0.0005230000000000 ] - [ -0.0011418300000000, 0.0001709500000000, -0.0004678900000000 ] - [ -0.0006661300000000, 0.0000956700000000, -0.0001017300000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002445500000000, -0.0002677600000000, -0.0047685500000000 ] - [ 0.0000497900000000, -0.0000463300000000, 0.0027950500000000 ] - [ 0.0002677600000000, -0.0002445500000000, -0.0047685500000000 ] - [ 0.0000463300000000, -0.0000497900000000, 0.0027950500000000 ] - [ 0.0126851600000000, -0.0126851600000000, -0.0385922200000000 ] - [ 0.0000159300000000, -0.0000159300000000, 0.0023114200000000 ] - [ -0.0001089600000000, -0.0000494800000000, -0.0015092400000000 ] - [ -0.0000808200000000, 0.0000600300000000, 0.0011816100000000 ] - [ 0.0000494800000000, 0.0001089600000000, -0.0015092400000000 ] - [ -0.0000600300000000, 0.0000808200000000, 0.0011816100000000 ] - [ -0.0000007300000000, 0.0000007300000000, -0.0007805800000000 ] - [ -0.0000063900000000, 0.0000063900000000, 0.0007433500000000 ] - [ 0.0011029400000000, -0.0012296600000000, -0.0000223800000000 ] - [ -0.0011379300000000, 0.0013303800000000, 0.0005248200000000 ] - [ -0.0013310500000000, 0.0012909800000000, 0.0005277300000000 ] - [ 0.0012308100000000, -0.0009571700000000, -0.0000270100000000 ] - [ -0.0066478300000000, 0.0017851300000000, 0.0057598100000000 ] - [ 0.0075105900000000, 0.0016071900000000, 0.0047299400000000 ] - [ -0.0017648300000000, -0.0074536500000000, 0.0047241400000000 ] - [ -0.0019082500000000, 0.0067005700000000, 0.0057437600000000 ] - [ -0.0012909800000000, 0.0013310500000000, 0.0005277300000000 ] - [ 0.0009571700000000, -0.0012308100000000, -0.0000270100000000 ] - [ 0.0012296600000000, -0.0011029400000000, -0.0000223800000000 ] - [ -0.0013303800000000, 0.0011379300000000, 0.0005248200000000 ] - [ 0.0074536500000000, 0.0017648300000000, 0.0047241400000000 ] - [ -0.0067005700000000, 0.0019082500000000, 0.0057437600000000 ] - [ -0.0017851300000000, 0.0066478300000000, 0.0057598100000000 ] - [ -0.0016071900000000, -0.0075105900000000, 0.0047299400000000 ] - [ -0.0003113400000000, 0.0003113400000000, -0.0000112800000000 ] - [ 0.0004316500000000, -0.0004316500000000, -0.0003573600000000 ] - [ 0.0018530300000000, -0.0020566400000000, -0.0004208700000000 ] - [ -0.0007770800000000, 0.0018736500000000, -0.0007245600000000 ] - [ 0.0020566400000000, -0.0018530300000000, -0.0004208700000000 ] - [ -0.0018736500000000, 0.0007770800000000, -0.0007245600000000 ] - [ -0.0009314300000000, 0.0009314300000000, -0.0011879100000000 ] - [ 0.0008711700000000, -0.0008711700000000, -0.0015701400000000 ] - [ 0.0021288000000000, -0.0017760400000000, -0.0002583100000000 ] - [ -0.0017958500000000, 0.0008475700000000, -0.0005659900000000 ] - [ 0.0017760400000000, -0.0021288000000000, -0.0002583100000000 ] - [ -0.0008475700000000, 0.0017958500000000, -0.0005659900000000 ] - [ -0.0003846200000000, 0.0003846200000000, 0.0001514900000000 ] - [ 0.0003594300000000, -0.0003594300000000, -0.0001985200000000 ] - [ -0.0008188500000000, 0.0008188500000000, -0.0009489200000000 ] - [ 0.0009364500000000, -0.0009364500000000, -0.0014159200000000 ] - [ -0.0051980800000000, -0.0008950100000000, 0.0054520300000000 ] - [ -0.0009509000000000, -0.0008139100000000, -0.0020190800000000 ] - [ -0.0000484500000000, 0.0004828100000000, 0.0005082400000000 ] - [ 0.0002772600000000, -0.0002439300000000, -0.0007871200000000 ] - [ 0.0007519700000000, 0.0020039200000000, 0.0006035200000000 ] - [ -0.0004001500000000, -0.0011516200000000, -0.0023100800000000 ] - [ 0.0003929800000000, -0.0004284900000000, 0.0005433000000000 ] - [ -0.0003745900000000, 0.0002563900000000, -0.0006221000000000 ] - [ -0.0004197100000000, -0.0000646500000000, 0.0005543700000000 ] - [ 0.0003045200000000, -0.0003952200000000, -0.0007473400000000 ] - [ -0.0020721600000000, -0.0006396800000000, 0.0006599800000000 ] - [ 0.0010912000000000, 0.0005146400000000, -0.0022827200000000 ] - [ 0.0010559200000000, 0.0055491200000000, 0.0056546700000000 ] - [ 0.0009285800000000, 0.0010001700000000, -0.0019758600000000 ] - [ 0.0003120200000000, -0.0004530000000000, 0.0005867200000000 ] - [ -0.0003723200000000, 0.0003120800000000, -0.0005801700000000 ] - [ -0.0055491200000000, -0.0010559200000000, 0.0056546700000000 ] - [ -0.0010001700000000, -0.0009285800000000, -0.0019758600000000 ] - [ 0.0000646500000000, 0.0004197100000000, 0.0005543700000000 ] - [ 0.0003952200000000, -0.0003045200000000, -0.0007473400000000 ] - [ 0.0006396800000000, 0.0020721600000000, 0.0006599800000000 ] - [ -0.0005146400000000, -0.0010912000000000, -0.0022827200000000 ] - [ 0.0004530000000000, -0.0003120200000000, 0.0005867200000000 ] - [ -0.0003120800000000, 0.0003723200000000, -0.0005801700000000 ] - [ -0.0004828100000000, 0.0000484500000000, 0.0005082400000000 ] - [ 0.0002439300000000, -0.0002772600000000, -0.0007871200000000 ] - [ -0.0020039200000000, -0.0007519700000000, 0.0006035200000000 ] - [ 0.0011516200000000, 0.0004001500000000, -0.0023100800000000 ] - [ 0.0008950100000000, 0.0051980800000000, 0.0054520300000000 ] - [ 0.0008139100000000, 0.0009509000000000, -0.0020190800000000 ] - [ 0.0004284900000000, -0.0003929800000000, 0.0005433000000000 ] - [ -0.0002563900000000, 0.0003745900000000, -0.0006221000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0147712900000000, -0.0011297600000000, -0.0110604500000000 ] - [ 0.0147712900000000, 0.0011297600000000, 0.0110604500000000 ] - [ -0.0001945200000000, 0.0003434300000000, 0.0042828300000000 ] - [ -0.0001945200000000, -0.0003434300000000, -0.0042828300000000 ] - [ 0.0027287500000000, -0.0005107600000000, 0.0010364000000000 ] - [ 0.0029658900000000, -0.0003164700000000, -0.0012190100000000 ] - [ -0.0038954400000000, 0.0045446500000000, -0.0018440900000000 ] - [ -0.0062072600000000, 0.0011709700000000, -0.0016854000000000 ] - [ 0.0029658900000000, 0.0003164700000000, 0.0012190100000000 ] - [ 0.0027287500000000, 0.0005107600000000, -0.0010364000000000 ] - [ -0.0062072600000000, -0.0011709700000000, 0.0016854000000000 ] - [ -0.0038954400000000, -0.0045446500000000, 0.0018440900000000 ] - [ -0.5441365000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0083571400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0108870100000000, -0.0153016500000000, 0.0040144700000000 ] - [ 0.0015080500000000, -0.0034418300000000, 0.0009178300000000 ] - [ 0.0108870100000000, 0.0153016500000000, -0.0040144700000000 ] - [ 0.0015080500000000, 0.0034418300000000, -0.0009178300000000 ] - [ 0.0266930600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0036481200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0147487700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0035234800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0467577600000000, 0.0465119200000000, -0.0154509000000000 ] - [ -0.0024591400000000, -0.0036556100000000, 0.0019425300000000 ] - [ 0.0467577600000000, -0.0465119200000000, 0.0154509000000000 ] - [ -0.0024591400000000, 0.0036556100000000, -0.0019425300000000 ] - [ 0.0108403700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0042713900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0928621500000000, 0.0537055900000000, 0.0355041500000000 ] - [ 0.0042122300000000, 0.0025584300000000, -0.0003756900000000 ] - [ -0.0061388400000000, 0.0048474700000000, -0.0003205600000000 ] - [ -0.0020773400000000, 0.0018017000000000, -0.0001884100000000 ] - [ 0.0038317200000000, -0.0053321700000000, 0.0001624700000000 ] - [ 0.0012117000000000, -0.0014285900000000, 0.0000287300000000 ] - [ -0.0152039400000000, -0.0009036500000000, -0.0021235500000000 ] - [ -0.0008188400000000, -0.0009348500000000, 0.0007942500000000 ] - [ 0.0042122300000000, -0.0025584300000000, 0.0003756900000000 ] - [ 0.0928621500000000, -0.0537055900000000, -0.0355041500000000 ] - [ -0.0008188400000000, 0.0009348500000000, -0.0007942500000000 ] - [ -0.0152039400000000, 0.0009036500000000, 0.0021235500000000 ] - [ 0.0012117000000000, 0.0014285900000000, -0.0000287300000000 ] - [ 0.0038317200000000, 0.0053321700000000, -0.0001624700000000 ] - [ -0.0020773400000000, -0.0018017000000000, 0.0001884100000000 ] - [ -0.0061388400000000, -0.0048474700000000, 0.0003205600000000 ] - [ -0.0055095100000000, -0.0031182700000000, 0.0009953200000000 ] - [ -0.0012384100000000, -0.0011313400000000, -0.0006933900000000 ] - [ 0.1470392000000000, 0.0703226800000000, -0.1484073500000000 ] - [ 0.0027399800000000, -0.0016353100000000, -0.0037656600000000 ] - [ -0.0086576600000000, -0.0011858400000000, -0.0036348300000000 ] - [ -0.0024818200000000, -0.0000981300000000, -0.0005768200000000 ] - [ -0.0057409200000000, 0.0088857100000000, -0.0000765100000000 ] - [ -0.0011714600000000, 0.0018336200000000, -0.0022116600000000 ] - [ -0.0012384100000000, 0.0011313400000000, 0.0006933900000000 ] - [ -0.0055095100000000, 0.0031182700000000, -0.0009953200000000 ] - [ -0.0011714600000000, -0.0018336200000000, 0.0022116600000000 ] - [ -0.0057409200000000, -0.0088857100000000, 0.0000765100000000 ] - [ -0.0024818200000000, 0.0000981300000000, 0.0005768200000000 ] - [ -0.0086576600000000, 0.0011858400000000, 0.0036348300000000 ] - [ 0.0027399800000000, 0.0016353100000000, 0.0037656600000000 ] - [ 0.1470392000000000, -0.0703226800000000, 0.1484073500000000 ] - [ 0.0000867000000000, -0.0009195600000000, -0.0012323500000000 ] - [ -0.0085119500000000, 0.0083049800000000, 0.0036476000000000 ] - [ 0.0018494000000000, -0.0003679500000000, -0.0006206900000000 ] - [ 0.0051917800000000, 0.0016765500000000, -0.0010767400000000 ] - [ -0.0018101500000000, -0.0002365800000000, -0.0009766000000000 ] - [ -0.0043017500000000, -0.0005468400000000, -0.0009154500000000 ] - [ 0.0006449900000000, 0.0008188500000000, -0.0023870900000000 ] - [ -0.0002131800000000, -0.0110980000000000, 0.0125601600000000 ] - [ -0.0085119500000000, -0.0083049800000000, -0.0036476000000000 ] - [ 0.0000867000000000, 0.0009195600000000, 0.0012323500000000 ] - [ -0.0002131800000000, 0.0110980000000000, -0.0125601600000000 ] - [ 0.0006449900000000, -0.0008188500000000, 0.0023870900000000 ] - [ -0.0043017500000000, 0.0005468400000000, 0.0009154500000000 ] - [ -0.0018101500000000, 0.0002365800000000, 0.0009766000000000 ] - [ 0.0051917800000000, -0.0016765500000000, 0.0010767400000000 ] - [ 0.0018494000000000, 0.0003679500000000, 0.0006206900000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0147552900000000, 0.0011168100000000, 0.0111738900000000 ] - [ -0.0147552900000000, -0.0011168100000000, -0.0111738900000000 ] - [ 0.0001878900000000, -0.0003492100000000, -0.0042801900000000 ] - [ 0.0001878900000000, 0.0003492100000000, 0.0042801900000000 ] - [ -0.0027344800000000, 0.0005052800000000, -0.0010236500000000 ] - [ -0.0029775400000000, 0.0003107400000000, 0.0012110400000000 ] - [ 0.0039114300000000, -0.0045391400000000, 0.0018473500000000 ] - [ 0.0062255400000000, -0.0011501900000000, 0.0016881700000000 ] - [ -0.0029775400000000, -0.0003107400000000, -0.0012110400000000 ] - [ -0.0027344800000000, -0.0005052800000000, 0.0010236500000000 ] - [ 0.0062255400000000, 0.0011501900000000, -0.0016881700000000 ] - [ 0.0039114300000000, 0.0045391400000000, -0.0018473500000000 ] - [ 0.5396743600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0085031300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0108996100000000, 0.0155876000000000, -0.0041171700000000 ] - [ -0.0014900700000000, 0.0036025000000000, -0.0009047000000000 ] - [ -0.0108996100000000, -0.0155876000000000, 0.0041171700000000 ] - [ -0.0014900700000000, -0.0036025000000000, 0.0009047000000000 ] - [ -0.0268121200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0038347700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0146383900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033798600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0467776500000000, -0.0462726500000000, 0.0156022000000000 ] - [ 0.0024276900000000, 0.0034849700000000, -0.0019356500000000 ] - [ -0.0467776500000000, 0.0462726500000000, -0.0156022000000000 ] - [ 0.0024276900000000, -0.0034849700000000, 0.0019356500000000 ] - [ -0.0107343600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0041170400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0898586100000000, -0.0499476200000000, -0.0335752900000000 ] - [ -0.0041200800000000, -0.0026230500000000, 0.0001833700000000 ] - [ 0.0062470300000000, -0.0048082800000000, 0.0001434200000000 ] - [ 0.0021503600000000, -0.0017281300000000, 0.0000019700000000 ] - [ -0.0039415400000000, 0.0052790000000000, -0.0003619500000000 ] - [ -0.0012952200000000, 0.0013592200000000, -0.0002112900000000 ] - [ 0.0151472600000000, 0.0010408500000000, 0.0019582600000000 ] - [ 0.0007627500000000, 0.0010166600000000, -0.0009770400000000 ] - [ -0.0041200800000000, 0.0026230500000000, -0.0001833700000000 ] - [ -0.0898586100000000, 0.0499476200000000, 0.0335752900000000 ] - [ 0.0007627500000000, -0.0010166600000000, 0.0009770400000000 ] - [ 0.0151472600000000, -0.0010408500000000, -0.0019582600000000 ] - [ -0.0012952200000000, -0.0013592200000000, 0.0002112900000000 ] - [ -0.0039415400000000, -0.0052790000000000, 0.0003619500000000 ] - [ 0.0021503600000000, 0.0017281300000000, -0.0000019700000000 ] - [ 0.0062470300000000, 0.0048082800000000, -0.0001434200000000 ] - [ 0.0055768700000000, 0.0032687600000000, -0.0010507600000000 ] - [ 0.0012890100000000, 0.0012526600000000, 0.0006736900000000 ] - [ -0.1480170600000000, -0.0727996100000000, 0.1534090900000000 ] - [ -0.0028675000000000, 0.0016761800000000, 0.0037085700000000 ] - [ 0.0087859900000000, 0.0011283800000000, 0.0035881000000000 ] - [ 0.0026073300000000, 0.0000412400000000, 0.0005470000000000 ] - [ 0.0057350500000000, -0.0091207000000000, 0.0000482500000000 ] - [ 0.0010970500000000, -0.0019476700000000, 0.0021686600000000 ] - [ 0.0012890100000000, -0.0012526600000000, -0.0006736900000000 ] - [ 0.0055768700000000, -0.0032687600000000, 0.0010507600000000 ] - [ 0.0010970500000000, 0.0019476700000000, -0.0021686600000000 ] - [ 0.0057350500000000, 0.0091207000000000, -0.0000482500000000 ] - [ 0.0026073300000000, -0.0000412400000000, -0.0005470000000000 ] - [ 0.0087859900000000, -0.0011283800000000, -0.0035881000000000 ] - [ -0.0028675000000000, -0.0016761800000000, -0.0037085700000000 ] - [ -0.1480170600000000, 0.0727996100000000, -0.1534090900000000 ] - [ -0.0001346300000000, 0.0008015800000000, 0.0012705800000000 ] - [ 0.0085793100000000, -0.0084866300000000, -0.0036323200000000 ] - [ -0.0017357400000000, 0.0003075300000000, 0.0006605900000000 ] - [ -0.0050912100000000, -0.0017389200000000, 0.0011217200000000 ] - [ 0.0016985400000000, 0.0002926700000000, 0.0010130300000000 ] - [ 0.0042034200000000, 0.0005976000000000, 0.0009563000000000 ] - [ -0.0005823500000000, -0.0006973900000000, 0.0024255400000000 ] - [ 0.0002973500000000, 0.0112362000000000, -0.0125568000000000 ] - [ 0.0085793100000000, 0.0084866300000000, 0.0036323200000000 ] - [ -0.0001346300000000, -0.0008015800000000, -0.0012705800000000 ] - [ 0.0002973500000000, -0.0112362000000000, 0.0125568000000000 ] - [ -0.0005823500000000, 0.0006973900000000, -0.0024255400000000 ] - [ 0.0042034200000000, -0.0005976000000000, -0.0009563000000000 ] - [ 0.0016985400000000, -0.0002926700000000, -0.0010130300000000 ] - [ -0.0050912100000000, 0.0017389200000000, -0.0011217200000000 ] - [ -0.0017357400000000, -0.0003075300000000, -0.0006605900000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0062792800000000, -0.0062369400000000, -0.0039029500000000 ] - [ -0.0062389800000000, -0.0062281400000000, -0.0038946900000000 ] - [ -0.0007859400000000, 0.0092213300000000, -0.0002365300000000 ] - [ 0.0008058700000000, 0.0092426000000000, -0.0002487000000000 ] - [ -0.0006488500000000, 0.0004415800000000, -0.0012279700000000 ] - [ -0.0014181200000000, -0.0000550600000000, 0.0013298300000000 ] - [ 0.0016580300000000, 0.0046072200000000, -0.0066433600000000 ] - [ 0.0034225200000000, 0.0031616200000000, 0.0074541300000000 ] - [ 0.0014070600000000, -0.0000590200000000, 0.0013319600000000 ] - [ 0.0006475200000000, 0.0004366400000000, -0.0012334000000000 ] - [ -0.0034197000000000, 0.0031564300000000, 0.0075089900000000 ] - [ -0.0016575300000000, 0.0046090500000000, -0.0067054900000000 ] - [ -0.0032794700000000, -0.4772687900000000, 0.1992818300000000 ] - [ 0.0000685400000000, -0.0032769900000000, -0.0038573200000000 ] - [ -0.0085853600000000, 0.0109853500000000, -0.0019012000000000 ] - [ -0.0008561000000000, 0.0015725300000000, -0.0013418100000000 ] - [ 0.0084848300000000, 0.0108018100000000, -0.0018177000000000 ] - [ 0.0008560700000000, 0.0014256400000000, -0.0013469100000000 ] - [ -0.0000920600000000, -0.0249922300000000, 0.0087031500000000 ] - [ -0.0000819600000000, -0.0047676600000000, -0.0004448900000000 ] - [ -0.0000761500000000, 0.0175358500000000, -0.0018416800000000 ] - [ -0.0000848600000000, 0.0036326800000000, -0.0005010000000000 ] - [ 0.0611733800000000, 0.0467139600000000, -0.0193185000000000 ] - [ 0.0007043400000000, -0.0025375600000000, 0.0008895900000000 ] - [ -0.0608010200000000, 0.0468216600000000, -0.0195979700000000 ] - [ -0.0007145700000000, -0.0023492400000000, 0.0008908300000000 ] - [ 0.0000556600000000, 0.0094406400000000, -0.0006367100000000 ] - [ 0.0000795400000000, 0.0027269600000000, 0.0001298100000000 ] - [ 0.0493473400000000, 0.0910183000000000, 0.0366416800000000 ] - [ 0.0011112400000000, 0.0021059300000000, 0.0011311900000000 ] - [ 0.0030424600000000, -0.0049189300000000, 0.0001322000000000 ] - [ 0.0008029500000000, -0.0012498700000000, 0.0002273800000000 ] - [ 0.0013865600000000, -0.0064268500000000, -0.0005914800000000 ] - [ 0.0004238800000000, -0.0014684900000000, -0.0001215800000000 ] - [ 0.0194979400000000, 0.0115910700000000, 0.0050131800000000 ] - [ 0.0012475100000000, 0.0021568800000000, -0.0004906400000000 ] - [ -0.0010182400000000, 0.0021683400000000, 0.0013101800000000 ] - [ -0.0449306500000000, 0.0872174300000000, 0.0345094400000000 ] - [ -0.0013244500000000, 0.0020842700000000, -0.0003079600000000 ] - [ -0.0195622400000000, 0.0115110700000000, 0.0051526600000000 ] - [ -0.0004964300000000, -0.0013855000000000, 0.0000572000000000 ] - [ -0.0014447100000000, -0.0063557600000000, -0.0004155200000000 ] - [ -0.0007257100000000, -0.0013298800000000, 0.0004088200000000 ] - [ -0.0029319900000000, -0.0049790900000000, 0.0003078100000000 ] - [ -0.0026767600000000, -0.0019239300000000, 0.0006357400000000 ] - [ -0.0001690500000000, 0.0006766100000000, 0.0001656200000000 ] - [ 0.0688105900000000, 0.1149653200000000, -0.1251586300000000 ] - [ -0.0012062300000000, 0.0023525100000000, 0.0027197300000000 ] - [ -0.0005472500000000, 0.0052325700000000, -0.0012036100000000 ] - [ 0.0008124700000000, 0.0012096500000000, 0.0010485200000000 ] - [ 0.0063730800000000, -0.0006891400000000, -0.0017378000000000 ] - [ 0.0006245500000000, -0.0006998000000000, 0.0017730800000000 ] - [ 0.0002261000000000, 0.0005824500000000, 0.0002089400000000 ] - [ 0.0027515200000000, -0.0020007500000000, 0.0007098200000000 ] - [ -0.0006847600000000, -0.0006106700000000, 0.0018250100000000 ] - [ -0.0063348200000000, -0.0005828000000000, -0.0016951100000000 ] - [ -0.0007143200000000, 0.0012634500000000, 0.0011017700000000 ] - [ 0.0006565700000000, 0.0052831500000000, -0.0011531100000000 ] - [ 0.0011067500000000, 0.0023098300000000, 0.0027965700000000 ] - [ -0.0703761100000000, 0.1142650700000000, -0.1276751900000000 ] - [ 0.0005144600000000, -0.0001282700000000, 0.0009353100000000 ] - [ 0.0096815600000000, -0.0119070700000000, -0.0045467800000000 ] - [ -0.0001847400000000, -0.0018577900000000, 0.0008422200000000 ] - [ -0.0008592000000000, -0.0074889600000000, 0.0011593300000000 ] - [ -0.0002750200000000, -0.0012211100000000, -0.0004139500000000 ] - [ -0.0009201400000000, -0.0039947500000000, -0.0001627900000000 ] - [ -0.0003586800000000, -0.0005261300000000, -0.0019172200000000 ] - [ -0.0071425300000000, -0.0140051200000000, 0.0101988500000000 ] - [ -0.0096525000000000, -0.0116551800000000, -0.0045778500000000 ] - [ -0.0005714400000000, -0.0000196600000000, 0.0008902500000000 ] - [ 0.0071330100000000, -0.0141184600000000, 0.0101847500000000 ] - [ 0.0004146200000000, -0.0006380800000000, -0.0019644700000000 ] - [ 0.0008271000000000, -0.0040449500000000, -0.0002121700000000 ] - [ 0.0001745800000000, -0.0012797800000000, -0.0004631400000000 ] - [ 0.0009517800000000, -0.0074471600000000, 0.0010992200000000 ] - [ 0.0002873800000000, -0.0018018500000000, 0.0008011700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0161689900000000, 0.0028295400000000, 0.0111987500000000 ] - [ 0.0161065100000000, 0.0028624800000000, 0.0112430000000000 ] - [ 0.0001951300000000, 0.0023796300000000, 0.0004762400000000 ] - [ -0.0001893800000000, 0.0023893100000000, 0.0004953000000000 ] - [ -0.0007755300000000, -0.0002228600000000, -0.0000287400000000 ] - [ -0.0006149200000000, 0.0002856500000000, 0.0005317000000000 ] - [ 0.0005821000000000, -0.0081823700000000, 0.0057578200000000 ] - [ 0.0012543500000000, 0.0073293400000000, 0.0047236300000000 ] - [ 0.0006168200000000, 0.0002864400000000, 0.0005219300000000 ] - [ 0.0007827500000000, -0.0002234300000000, -0.0000195400000000 ] - [ -0.0012690800000000, 0.0074009800000000, 0.0047322600000000 ] - [ -0.0006087000000000, -0.0081147300000000, 0.0057467800000000 ] - [ 0.0092789400000000, 0.1994497200000000, -0.7663346200000000 ] - [ 0.0001086900000000, -0.0038561300000000, 0.0180300100000000 ] - [ 0.0018823700000000, -0.0040082800000000, -0.0159874300000000 ] - [ 0.0013352200000000, -0.0008242600000000, 0.0052845800000000 ] - [ -0.0018371600000000, -0.0041223900000000, -0.0159176000000000 ] - [ -0.0013515800000000, -0.0009975000000000, 0.0052845700000000 ] - [ -0.0000787100000000, -0.0087028800000000, -0.0013481700000000 ] - [ -0.0000664600000000, 0.0004446000000000, 0.0042110800000000 ] - [ -0.0000988800000000, -0.0018418200000000, -0.0067181300000000 ] - [ -0.0000858600000000, -0.0004998500000000, 0.0027938000000000 ] - [ 0.0194606800000000, 0.0154316400000000, -0.0228407200000000 ] - [ -0.0008682700000000, -0.0020065100000000, 0.0043896400000000 ] - [ -0.0194565600000000, 0.0156223100000000, -0.0229949400000000 ] - [ 0.0009145000000000, -0.0018725500000000, 0.0043970400000000 ] - [ 0.0000885200000000, 0.0006380400000000, -0.0018917600000000 ] - [ 0.0000859200000000, -0.0001307800000000, 0.0014928200000000 ] - [ 0.0256580900000000, 0.0261310000000000, 0.0713753100000000 ] - [ 0.0003415100000000, 0.0007043700000000, -0.0043290900000000 ] - [ 0.0008336100000000, -0.0005394700000000, 0.0022040000000000 ] - [ -0.0004691500000000, 0.0004858700000000, -0.0010778000000000 ] - [ 0.0002526100000000, 0.0023019900000000, 0.0035722200000000 ] - [ -0.0002626100000000, 0.0002770500000000, -0.0014753500000000 ] - [ 0.0097027300000000, 0.0042447200000000, 0.0056893000000000 ] - [ 0.0001010000000000, 0.0002675400000000, -0.0016103600000000 ] - [ -0.0003052200000000, 0.0007968200000000, -0.0041912100000000 ] - [ -0.0248760400000000, 0.0254222600000000, 0.0715205800000000 ] - [ -0.0001876600000000, 0.0002060800000000, -0.0014598500000000 ] - [ -0.0097580500000000, 0.0041754100000000, 0.0058064500000000 ] - [ 0.0002011300000000, 0.0003448700000000, -0.0013252500000000 ] - [ -0.0003148000000000, 0.0023903000000000, 0.0037275300000000 ] - [ 0.0005382500000000, 0.0004204800000000, -0.0009269100000000 ] - [ -0.0007701300000000, -0.0006107100000000, 0.0023446000000000 ] - [ 0.0042342500000000, 0.0044355400000000, 0.0041335600000000 ] - [ 0.0002287400000000, -0.0013806800000000, -0.0026937300000000 ] - [ -0.1559672300000000, -0.1320598200000000, 0.3082194300000000 ] - [ 0.0011739600000000, 0.0012165100000000, -0.0109947700000000 ] - [ 0.0014849400000000, 0.0013863700000000, 0.0019933500000000 ] - [ -0.0015982300000000, -0.0001087100000000, -0.0023077100000000 ] - [ 0.0038847300000000, -0.0056189100000000, 0.0094133700000000 ] - [ -0.0013585500000000, 0.0017661300000000, -0.0040276200000000 ] - [ -0.0001681200000000, -0.0014923400000000, -0.0026370800000000 ] - [ -0.0042242200000000, 0.0043446800000000, 0.0041850200000000 ] - [ 0.0013152600000000, 0.0018856300000000, -0.0039695100000000 ] - [ -0.0039151400000000, -0.0054802000000000, 0.0093890300000000 ] - [ 0.0016974100000000, -0.0000527200000000, -0.0022447600000000 ] - [ -0.0013799700000000, 0.0014402100000000, 0.0020403700000000 ] - [ -0.0012759600000000, 0.0011528500000000, -0.0110030700000000 ] - [ 0.1459270700000000, -0.1241136500000000, 0.2961105600000000 ] - [ -0.0000282600000000, 0.0001530600000000, -0.0009070900000000 ] - [ 0.0054039300000000, -0.0059421700000000, -0.0009492800000000 ] - [ 0.0001487200000000, 0.0006626000000000, -0.0014381100000000 ] - [ -0.0006704300000000, -0.0017566500000000, 0.0021264200000000 ] - [ -0.0003227400000000, -0.0002170900000000, -0.0006708400000000 ] - [ -0.0000220300000000, -0.0005576800000000, 0.0008049300000000 ] - [ -0.0006413200000000, 0.0001725000000000, -0.0024756600000000 ] - [ 0.0015504200000000, -0.0056081100000000, 0.0123311500000000 ] - [ -0.0053884900000000, -0.0057463700000000, -0.0009635800000000 ] - [ -0.0000388200000000, 0.0002549400000000, -0.0009668100000000 ] - [ -0.0015131400000000, -0.0057079800000000, 0.0123301900000000 ] - [ 0.0006863800000000, 0.0000758300000000, -0.0025306800000000 ] - [ -0.0000981200000000, -0.0006094300000000, 0.0007615300000000 ] - [ 0.0002071800000000, -0.0002717000000000, -0.0007250200000000 ] - [ 0.0007929200000000, -0.0017002900000000, 0.0020857100000000 ] - [ -0.0000328600000000, 0.0007157600000000, -0.0014927500000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0070245000000000, 0.0014985500000000, 0.0031018800000000 ] - [ -0.0074040200000000, -0.0006743800000000, -0.0028148400000000 ] - [ 0.0025219800000000, -0.0051242700000000, -0.0034055400000000 ] - [ 0.0003443000000000, -0.0032924700000000, 0.0020860600000000 ] - [ -0.0006230000000000, 0.0000211600000000, -0.0003484800000000 ] - [ -0.0003018700000000, 0.0003081200000000, 0.0003957300000000 ] - [ 0.0009249200000000, -0.0025354400000000, 0.0018149400000000 ] - [ 0.0003807700000000, -0.0015784100000000, -0.0008154600000000 ] - [ -0.0027789500000000, 0.0001656000000000, -0.0020951200000000 ] - [ -0.0018707300000000, -0.0009200400000000, 0.0018391100000000 ] - [ 0.0023483400000000, 0.0018189500000000, 0.0008950400000000 ] - [ 0.0020595000000000, 0.0026262000000000, -0.0009055700000000 ] - [ 0.0900675700000000, 0.0451778200000000, 0.0242383900000000 ] - [ 0.0042443800000000, 0.0010651300000000, 0.0003264600000000 ] - [ -0.0063935200000000, 0.0053704600000000, -0.0023389400000000 ] - [ -0.0014299500000000, 0.0014705700000000, -0.0003115300000000 ] - [ -0.0049506400000000, -0.0049024300000000, -0.0005703300000000 ] - [ -0.0012907400000000, -0.0018442100000000, 0.0004523400000000 ] - [ -0.0152915200000000, 0.0196110400000000, -0.0097765500000000 ] - [ -0.0008657000000000, 0.0012871800000000, -0.0001429700000000 ] - [ 0.0037889100000000, -0.0014178700000000, -0.0002840500000000 ] - [ 0.0011691400000000, -0.0004595700000000, 0.0002300600000000 ] - [ 0.0908959400000000, 0.0538838400000000, -0.0270016600000000 ] - [ 0.0021385900000000, 0.0025054000000000, -0.0007523300000000 ] - [ 0.0116121200000000, -0.0009132700000000, 0.0042444500000000 ] - [ 0.0021253400000000, -0.0008926000000000, 0.0002347200000000 ] - [ -0.0061086500000000, -0.0029955500000000, 0.0008107100000000 ] - [ -0.0020319300000000, -0.0007656700000000, -0.0005057700000000 ] - [ -0.2532811900000000, -0.1761494000000000, 0.0064891300000000 ] - [ -0.0024404200000000, -0.0021332600000000, -0.0000083100000000 ] - [ 0.0034674200000000, -0.0018116700000000, -0.0002123300000000 ] - [ 0.0011923700000000, -0.0006545200000000, -0.0000808800000000 ] - [ -0.0005778800000000, 0.0018116100000000, 0.0001538100000000 ] - [ -0.0003841300000000, 0.0006549900000000, -0.0001206200000000 ] - [ -0.0025442500000000, -0.0066997900000000, -0.0003893300000000 ] - [ -0.0005690500000000, -0.0003602900000000, -0.0002416100000000 ] - [ -0.0018570500000000, 0.0009261600000000, -0.0001719000000000 ] - [ -0.0122650200000000, 0.0043020000000000, 0.0002758700000000 ] - [ 0.0001117200000000, -0.0009249000000000, 0.0007290600000000 ] - [ 0.0376193400000000, -0.0042095500000000, -0.0149934600000000 ] - [ -0.0002093300000000, -0.0003494100000000, 0.0000147500000000 ] - [ -0.0003347500000000, -0.0010424700000000, 0.0002155600000000 ] - [ 0.0013019800000000, 0.0010868100000000, 0.0001374500000000 ] - [ 0.0030553600000000, 0.0024346400000000, 0.0001037500000000 ] - [ 0.0031068900000000, 0.0014105900000000, 0.0002905400000000 ] - [ 0.0007390700000000, 0.0006041400000000, 0.0001159400000000 ] - [ 0.0208723000000000, 0.0269208600000000, -0.0039465500000000 ] - [ -0.0010138700000000, 0.0003310400000000, 0.0019588100000000 ] - [ 0.0050929600000000, -0.0020135700000000, 0.0032966300000000 ] - [ 0.0011656300000000, -0.0004205700000000, -0.0001965400000000 ] - [ 0.0047906400000000, -0.0029914500000000, 0.0010619200000000 ] - [ 0.0006864500000000, -0.0009928300000000, 0.0008440300000000 ] - [ 0.0009646300000000, -0.0005979300000000, -0.0000458400000000 ] - [ 0.0034285200000000, -0.0010653100000000, 0.0005114700000000 ] - [ 0.0008138100000000, 0.0009788800000000, -0.0010500000000000 ] - [ 0.0026084800000000, 0.0026253100000000, 0.0000438200000000 ] - [ 0.0009414400000000, -0.0003604800000000, -0.0000513500000000 ] - [ 0.0048209300000000, -0.0044698100000000, -0.0014731500000000 ] - [ -0.0008843600000000, -0.0004997000000000, -0.0017941400000000 ] - [ 0.0176099700000000, 0.0118265200000000, 0.0238063600000000 ] - [ -0.0005415400000000, 0.0006261600000000, 0.0004956800000000 ] - [ -0.0023674300000000, 0.0010584700000000, 0.0000273200000000 ] - [ -0.0006941200000000, 0.0004450500000000, 0.0001056000000000 ] - [ -0.0014175300000000, 0.0011807900000000, 0.0004037300000000 ] - [ 0.0009069300000000, 0.0006551700000000, 0.0011391600000000 ] - [ 0.0020800600000000, 0.0020017000000000, -0.0002542200000000 ] - [ -0.0011064800000000, -0.0006454000000000, 0.0013663800000000 ] - [ -0.0051837600000000, 0.0061525600000000, -0.0073812100000000 ] - [ 0.0182248000000000, 0.0274164000000000, 0.0036175100000000 ] - [ -0.0003472900000000, -0.0003715700000000, -0.0011975500000000 ] - [ -0.0025754100000000, 0.0014243300000000, -0.0005479200000000 ] - [ -0.0005913300000000, 0.0006020400000000, -0.0001327200000000 ] - [ 0.0020031700000000, 0.0020463700000000, -0.0005021700000000 ] - [ 0.0005152600000000, 0.0003157300000000, -0.0002364400000000 ] - [ -0.0024233000000000, 0.0001679300000000, -0.0003202200000000 ] - [ -0.0007667200000000, 0.0002637400000000, -0.0004565500000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0070229100000000, -0.0014954100000000, -0.0031141500000000 ] - [ 0.0073981700000000, 0.0006777500000000, 0.0028192800000000 ] - [ -0.0025112000000000, 0.0051109800000000, 0.0034016700000000 ] - [ -0.0003380000000000, 0.0033112800000000, -0.0021046900000000 ] - [ 0.0006246300000000, -0.0000192600000000, 0.0003481700000000 ] - [ 0.0003054700000000, -0.0003035500000000, -0.0003958800000000 ] - [ -0.0009294900000000, 0.0025347200000000, -0.0018118800000000 ] - [ -0.0003897400000000, 0.0015783100000000, 0.0008075900000000 ] - [ 0.0027781200000000, -0.0001686400000000, 0.0020889800000000 ] - [ 0.0018724200000000, 0.0009078900000000, -0.0018303000000000 ] - [ -0.0023784100000000, -0.0017961000000000, -0.0008553100000000 ] - [ -0.0020704000000000, -0.0026329800000000, 0.0009012600000000 ] - [ -0.0926599900000000, -0.0490854700000000, -0.0263249700000000 ] - [ -0.0040923400000000, -0.0010644400000000, -0.0003210400000000 ] - [ 0.0063894700000000, -0.0052421700000000, 0.0023518600000000 ] - [ 0.0014257000000000, -0.0013188800000000, 0.0003110400000000 ] - [ 0.0049489400000000, 0.0047550800000000, 0.0005785800000000 ] - [ 0.0012891200000000, 0.0016891800000000, -0.0004551000000000 ] - [ 0.0150629900000000, -0.0194502000000000, 0.0096862100000000 ] - [ 0.0007192400000000, -0.0012852900000000, 0.0001465500000000 ] - [ -0.0039807300000000, 0.0014139400000000, 0.0002832200000000 ] - [ -0.0013367000000000, 0.0004612100000000, -0.0002352600000000 ] - [ -0.0873440000000000, -0.0497746000000000, 0.0245873300000000 ] - [ -0.0021359700000000, -0.0026734700000000, 0.0007498800000000 ] - [ -0.0114901800000000, 0.0010279300000000, -0.0041761800000000 ] - [ -0.0021165000000000, 0.0010562100000000, -0.0002390300000000 ] - [ 0.0062746200000000, 0.0029800800000000, -0.0007939300000000 ] - [ 0.0021954400000000, 0.0007624700000000, 0.0005015500000000 ] - [ 0.2522206500000000, 0.1757576100000000, -0.0016564900000000 ] - [ 0.0025155100000000, 0.0020594100000000, -0.0001779700000000 ] - [ -0.0033965800000000, 0.0018973600000000, 0.0000249900000000 ] - [ -0.0011191400000000, 0.0007319100000000, -0.0001043000000000 ] - [ 0.0005128700000000, -0.0018952200000000, -0.0003394900000000 ] - [ 0.0003121400000000, -0.0007315300000000, -0.0000652800000000 ] - [ 0.0024439600000000, 0.0067121400000000, 0.0002073100000000 ] - [ 0.0004877900000000, 0.0004297400000000, 0.0000564200000000 ] - [ 0.0019334800000000, -0.0008527500000000, 0.0003510400000000 ] - [ 0.0123552400000000, -0.0040165600000000, -0.0000197500000000 ] - [ -0.0001928700000000, 0.0008543200000000, -0.0005443300000000 ] - [ -0.0369460200000000, 0.0041104000000000, 0.0146821600000000 ] - [ 0.0001386900000000, 0.0004271700000000, 0.0001679200000000 ] - [ 0.0002760000000000, 0.0011312800000000, -0.0000327300000000 ] - [ -0.0012274200000000, -0.0011625100000000, 0.0000492400000000 ] - [ -0.0029806300000000, -0.0025086600000000, 0.0000789400000000 ] - [ -0.0030526300000000, -0.0012997100000000, -0.0003280400000000 ] - [ -0.0006834000000000, -0.0004910300000000, -0.0001526000000000 ] - [ -0.0213616300000000, -0.0274412800000000, 0.0040763800000000 ] - [ 0.0009042000000000, -0.0002758700000000, -0.0020043400000000 ] - [ -0.0049597000000000, 0.0019459100000000, -0.0033104600000000 ] - [ -0.0010538200000000, 0.0003624500000000, 0.0001511600000000 ] - [ -0.0048798000000000, 0.0028913300000000, -0.0011008000000000 ] - [ -0.0007412300000000, 0.0008798800000000, -0.0008846600000000 ] - [ -0.0009071700000000, 0.0004854700000000, 0.0000864700000000 ] - [ -0.0033663100000000, 0.0009561400000000, -0.0004762100000000 ] - [ -0.0008708500000000, -0.0008662600000000, 0.0010928900000000 ] - [ -0.0026570200000000, -0.0025103300000000, -0.0000052300000000 ] - [ -0.0008295300000000, 0.0004150300000000, 0.0000912700000000 ] - [ -0.0046842900000000, 0.0044876400000000, 0.0015047000000000 ] - [ 0.0007760800000000, 0.0004443500000000, 0.0018325600000000 ] - [ -0.0179135400000000, -0.0120506600000000, -0.0242415200000000 ] - [ 0.0004807200000000, -0.0007390800000000, -0.0004520500000000 ] - [ 0.0022823700000000, -0.0011643200000000, 0.0000098700000000 ] - [ 0.0008097800000000, -0.0005027400000000, -0.0000650300000000 ] - [ 0.0015415400000000, -0.0012363300000000, -0.0003663500000000 ] - [ -0.0010226700000000, -0.0005973100000000, -0.0010977400000000 ] - [ -0.0022130800000000, -0.0019472700000000, 0.0002786000000000 ] - [ 0.0011593300000000, 0.0007582800000000, -0.0013301300000000 ] - [ 0.0050896500000000, -0.0061200900000000, 0.0074836900000000 ] - [ -0.0179498400000000, -0.0267302500000000, -0.0035093100000000 ] - [ 0.0002862600000000, 0.0004920900000000, 0.0011677700000000 ] - [ 0.0026232100000000, -0.0015283200000000, 0.0004906900000000 ] - [ 0.0006481000000000, -0.0007195600000000, 0.0000978000000000 ] - [ -0.0021226100000000, -0.0020923700000000, 0.0004672300000000 ] - [ -0.0006339900000000, -0.0003717200000000, 0.0002011200000000 ] - [ 0.0025460200000000, -0.0001248500000000, 0.0002816200000000 ] - [ 0.0008886200000000, -0.0002099200000000, 0.0004274700000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022135700000000, -0.0000911700000000, -0.0005900300000000 ] - [ -0.0024368300000000, -0.0006533300000000, -0.0023629100000000 ] - [ 0.0000911700000000, -0.0022135700000000, -0.0005900300000000 ] - [ 0.0006533300000000, 0.0024368300000000, -0.0023629100000000 ] - [ -0.0000269900000000, 0.0000269900000000, 0.0000750000000000 ] - [ 0.0001239800000000, -0.0001239800000000, -0.0002815400000000 ] - [ -0.0000654500000000, 0.0009612400000000, -0.0003355100000000 ] - [ -0.0002381700000000, -0.0005459700000000, -0.0006474200000000 ] - [ -0.0009612400000000, 0.0000654500000000, -0.0003355100000000 ] - [ 0.0005459700000000, 0.0002381700000000, -0.0006474200000000 ] - [ 0.0017442700000000, -0.0017442700000000, -0.0010240100000000 ] - [ -0.0008168400000000, 0.0008168400000000, -0.0014940000000000 ] - [ 0.0342410300000000, 0.0351501400000000, 0.0717245300000000 ] - [ -0.0001761800000000, 0.0012250000000000, -0.0042634600000000 ] - [ 0.0005007600000000, 0.0003624000000000, 0.0036481500000000 ] - [ 0.0000295000000000, 0.0002213700000000, -0.0014001500000000 ] - [ 0.0002192200000000, 0.0001325700000000, 0.0022751200000000 ] - [ 0.0003197900000000, -0.0000054200000000, -0.0010020700000000 ] - [ 0.0019520900000000, -0.0050787400000000, 0.0057533300000000 ] - [ -0.0009872200000000, 0.0003996100000000, -0.0015369100000000 ] - [ -0.0003624000000000, -0.0005007600000000, 0.0036481500000000 ] - [ -0.0002213700000000, -0.0000295000000000, -0.0014001500000000 ] - [ -0.0351501400000000, -0.0342410300000000, 0.0717245300000000 ] - [ -0.0012250000000000, 0.0001761800000000, -0.0042634600000000 ] - [ 0.0050787400000000, -0.0019520900000000, 0.0057533300000000 ] - [ -0.0003996100000000, 0.0009872200000000, -0.0015369100000000 ] - [ -0.0001325700000000, -0.0002192200000000, 0.0022751200000000 ] - [ 0.0000054200000000, -0.0003197900000000, -0.0010020700000000 ] - [ 0.0041989800000000, -0.0041989800000000, -0.1454742900000000 ] - [ 0.0001272000000000, -0.0001272000000000, 0.0012097300000000 ] - [ -0.0000745800000000, 0.0002890900000000, -0.0009159300000000 ] - [ 0.0000528500000000, 0.0000143700000000, 0.0002840500000000 ] - [ -0.0002890900000000, 0.0000745800000000, -0.0009159300000000 ] - [ -0.0000143700000000, -0.0000528500000000, 0.0002840500000000 ] - [ 0.0002519800000000, -0.0002519800000000, -0.0021963500000000 ] - [ 0.0001071300000000, -0.0001071300000000, 0.0004079000000000 ] - [ 0.0003043900000000, -0.0005932400000000, 0.0011625900000000 ] - [ -0.0000948500000000, 0.0148010200000000, -0.0020948600000000 ] - [ 0.0005932400000000, -0.0003043900000000, 0.0011625900000000 ] - [ -0.0148010200000000, 0.0000948500000000, -0.0020948600000000 ] - [ -0.0001196000000000, 0.0001196000000000, 0.0007039400000000 ] - [ 0.0000816900000000, -0.0000816900000000, -0.0009251900000000 ] - [ -0.0000009400000000, 0.0000009400000000, 0.0003935800000000 ] - [ 0.0000278000000000, -0.0000278000000000, -0.0005105000000000 ] - [ -0.0005781100000000, -0.0004113000000000, -0.0007504200000000 ] - [ -0.0000773600000000, 0.0003748400000000, 0.0005829900000000 ] - [ -0.0145875100000000, -0.0134279900000000, -0.0037876400000000 ] - [ -0.0005144400000000, -0.0002962800000000, 0.0021897800000000 ] - [ -0.0007846200000000, -0.0000705100000000, -0.0020433900000000 ] - [ 0.0006104400000000, 0.0000042300000000, 0.0009365300000000 ] - [ -0.0018386200000000, 0.0005582000000000, -0.0019119600000000 ] - [ 0.0001797600000000, -0.0004210600000000, 0.0009687600000000 ] - [ 0.0000173200000000, 0.0001482000000000, 0.0006047500000000 ] - [ 0.0001211900000000, -0.0009625500000000, -0.0011484400000000 ] - [ -0.0003029300000000, -0.0002767500000000, 0.0005990500000000 ] - [ 0.0003496300000000, 0.0010442000000000, -0.0012081500000000 ] - [ 0.0000965500000000, -0.0000195100000000, 0.0003905900000000 ] - [ -0.0004251700000000, 0.0011485800000000, -0.0004261200000000 ] - [ -0.0004765200000000, -0.0010079700000000, 0.0026683800000000 ] - [ 0.0203209200000000, 0.0105958400000000, 0.0071946400000000 ] - [ 0.0000195100000000, -0.0000965500000000, 0.0003905900000000 ] - [ -0.0011485800000000, 0.0004251700000000, -0.0004261200000000 ] - [ -0.0001482000000000, -0.0000173200000000, 0.0006047500000000 ] - [ 0.0009625500000000, -0.0001211900000000, -0.0011484400000000 ] - [ 0.0002767500000000, 0.0003029300000000, 0.0005990500000000 ] - [ -0.0010442000000000, -0.0003496300000000, -0.0012081500000000 ] - [ 0.0010079700000000, 0.0004765200000000, 0.0026683800000000 ] - [ -0.0105958400000000, -0.0203209200000000, 0.0071946400000000 ] - [ 0.0134279900000000, 0.0145875100000000, -0.0037876400000000 ] - [ 0.0002962800000000, 0.0005144400000000, 0.0021897800000000 ] - [ 0.0000705100000000, 0.0007846200000000, -0.0020433900000000 ] - [ -0.0000042300000000, -0.0006104400000000, 0.0009365300000000 ] - [ 0.0004113000000000, 0.0005781100000000, -0.0007504200000000 ] - [ -0.0003748400000000, 0.0000773600000000, 0.0005829900000000 ] - [ -0.0005582000000000, 0.0018386200000000, -0.0019119600000000 ] - [ 0.0004210600000000, -0.0001797600000000, 0.0009687600000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022149000000000, 0.0000928500000000, 0.0005942300000000 ] - [ 0.0024368200000000, 0.0006558000000000, 0.0023633500000000 ] - [ -0.0000928500000000, 0.0022149000000000, 0.0005942300000000 ] - [ -0.0006558000000000, -0.0024368200000000, 0.0023633500000000 ] - [ 0.0000264200000000, -0.0000264200000000, -0.0000733400000000 ] - [ -0.0001240100000000, 0.0001240100000000, 0.0002798300000000 ] - [ 0.0000662300000000, -0.0009619300000000, 0.0003380700000000 ] - [ 0.0002357600000000, 0.0005445800000000, 0.0006448300000000 ] - [ 0.0009619300000000, -0.0000662300000000, 0.0003380700000000 ] - [ -0.0005445800000000, -0.0002357600000000, 0.0006448300000000 ] - [ -0.0018178600000000, 0.0018178600000000, 0.0011108000000000 ] - [ 0.0008161900000000, -0.0008161900000000, 0.0014903000000000 ] - [ -0.0348480800000000, -0.0359686200000000, -0.0711701000000000 ] - [ 0.0003403800000000, -0.0012195200000000, 0.0042574200000000 ] - [ -0.0005030000000000, -0.0002025100000000, -0.0036523900000000 ] - [ -0.0000295300000000, -0.0000596900000000, 0.0014007600000000 ] - [ -0.0002175600000000, -0.0002944700000000, -0.0022739100000000 ] - [ -0.0003186000000000, -0.0001564000000000, 0.0010029000000000 ] - [ -0.0020981800000000, 0.0050833600000000, -0.0057449600000000 ] - [ 0.0008229700000000, -0.0003974900000000, 0.0015340300000000 ] - [ 0.0002025100000000, 0.0005030000000000, -0.0036523900000000 ] - [ 0.0000596900000000, 0.0000295300000000, 0.0014007600000000 ] - [ 0.0359686200000000, 0.0348480800000000, -0.0711701000000000 ] - [ 0.0012195200000000, -0.0003403800000000, 0.0042574200000000 ] - [ -0.0050833600000000, 0.0020981800000000, -0.0057449600000000 ] - [ 0.0003974900000000, -0.0008229700000000, 0.0015340300000000 ] - [ 0.0002944700000000, 0.0002175600000000, -0.0022739100000000 ] - [ 0.0001564000000000, 0.0003186000000000, 0.0010029000000000 ] - [ -0.0039522800000000, 0.0039522800000000, 0.1443158600000000 ] - [ -0.0000563400000000, 0.0000563400000000, -0.0013786100000000 ] - [ 0.0001470200000000, -0.0002171900000000, 0.0007537000000000 ] - [ 0.0000177300000000, 0.0000574800000000, -0.0004471500000000 ] - [ 0.0002171900000000, -0.0001470200000000, 0.0007537000000000 ] - [ -0.0000574800000000, -0.0000177300000000, -0.0004471500000000 ] - [ -0.0003290500000000, 0.0003290500000000, 0.0020345700000000 ] - [ -0.0001780400000000, 0.0001780400000000, -0.0005688200000000 ] - [ -0.0002325900000000, 0.0006641900000000, -0.0010014600000000 ] - [ 0.0001904000000000, -0.0148876800000000, 0.0022607200000000 ] - [ -0.0006641900000000, 0.0002325900000000, -0.0010014600000000 ] - [ 0.0148876800000000, -0.0001904000000000, 0.0022607200000000 ] - [ 0.0000467300000000, -0.0000467300000000, -0.0005402300000000 ] - [ -0.0001531500000000, 0.0001531500000000, 0.0010881200000000 ] - [ 0.0000728100000000, -0.0000728100000000, -0.0002298700000000 ] - [ 0.0000430200000000, -0.0000430200000000, 0.0006717200000000 ] - [ 0.0006353100000000, 0.0005254900000000, 0.0007029300000000 ] - [ 0.0001360800000000, -0.0002621100000000, -0.0006300000000000 ] - [ 0.0143464400000000, 0.0133728500000000, 0.0038071800000000 ] - [ 0.0004006900000000, 0.0003547800000000, -0.0022317800000000 ] - [ 0.0008960800000000, 0.0000097100000000, 0.0019947200000000 ] - [ -0.0004986700000000, -0.0000628200000000, -0.0009846800000000 ] - [ 0.0017811000000000, -0.0006695600000000, 0.0018623400000000 ] - [ -0.0002407900000000, 0.0003101300000000, -0.0010178500000000 ] - [ 0.0000400700000000, -0.0002602600000000, -0.0005565200000000 ] - [ -0.0000630700000000, 0.0008546700000000, 0.0011996800000000 ] - [ 0.0002441000000000, 0.0003900200000000, -0.0005516300000000 ] - [ -0.0004077900000000, -0.0009316500000000, 0.0012564900000000 ] - [ 0.0000156200000000, 0.0000802700000000, -0.0003401900000000 ] - [ 0.0005320900000000, -0.0010862500000000, 0.0004760200000000 ] - [ 0.0003588000000000, 0.0009457400000000, -0.0026134900000000 ] - [ -0.0208238900000000, -0.0107623100000000, -0.0073334200000000 ] - [ -0.0000802700000000, -0.0000156200000000, -0.0003401900000000 ] - [ 0.0010862500000000, -0.0005320900000000, 0.0004760200000000 ] - [ 0.0002602600000000, -0.0000400700000000, -0.0005565200000000 ] - [ -0.0008546700000000, 0.0000630700000000, 0.0011996800000000 ] - [ -0.0003900200000000, -0.0002441000000000, -0.0005516300000000 ] - [ 0.0009316500000000, 0.0004077900000000, 0.0012564900000000 ] - [ -0.0009457400000000, -0.0003588000000000, -0.0026134900000000 ] - [ 0.0107623100000000, 0.0208238900000000, -0.0073334200000000 ] - [ -0.0133728500000000, -0.0143464400000000, 0.0038071800000000 ] - [ -0.0003547800000000, -0.0004006900000000, -0.0022317800000000 ] - [ -0.0000097100000000, -0.0008960800000000, 0.0019947200000000 ] - [ 0.0000628200000000, 0.0004986700000000, -0.0009846800000000 ] - [ -0.0005254900000000, -0.0006353100000000, 0.0007029300000000 ] - [ 0.0002621100000000, -0.0001360800000000, -0.0006300000000000 ] - [ 0.0006695600000000, -0.0017811000000000, 0.0018623400000000 ] - [ -0.0003101300000000, 0.0002407900000000, -0.0010178500000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0063487000000000, 0.0026225100000000, 0.0016246700000000 ] - [ 0.0026711600000000, -0.0023401500000000, 0.0010071200000000 ] - [ -0.0025488300000000, -0.0006358000000000, 0.0001137000000000 ] - [ -0.0017795000000000, -0.0000103800000000, 0.0000938800000000 ] - [ 0.0095189400000000, 0.0025041800000000, -0.0051540700000000 ] - [ 0.0003354300000000, -0.0001050900000000, -0.0009764000000000 ] - [ -0.0024685100000000, 0.0000631100000000, -0.0020425000000000 ] - [ -0.0014410700000000, -0.0000530400000000, 0.0011189900000000 ] - [ 0.0000224200000000, 0.0002940100000000, 0.0004514900000000 ] - [ 0.0001110000000000, 0.0000921500000000, -0.0002744900000000 ] - [ -0.0000543100000000, 0.0001455300000000, -0.0004232000000000 ] - [ -0.0001828200000000, 0.0000703300000000, 0.0003432800000000 ] - [ -0.0054518900000000, -0.0027164800000000, 0.0042390100000000 ] - [ -0.0011773300000000, -0.0001976000000000, 0.0001941100000000 ] - [ 0.0052690400000000, 0.0012394600000000, -0.0014162100000000 ] - [ 0.0012369200000000, 0.0001542300000000, 0.0000791400000000 ] - [ 0.1142632000000000, -0.0723904200000000, -0.1291990500000000 ] - [ 0.0023333200000000, 0.0015703700000000, 0.0011798000000000 ] - [ -0.0058196800000000, 0.0063215000000000, -0.0038801500000000 ] - [ -0.0012188600000000, 0.0006532500000000, 0.0013346900000000 ] - [ -0.0086414700000000, 0.0096607700000000, 0.0054047800000000 ] - [ 0.0000267300000000, 0.0005438800000000, 0.0000034600000000 ] - [ -0.0040216500000000, 0.0004822200000000, 0.0005852000000000 ] - [ -0.0012504100000000, 0.0001781100000000, 0.0002426300000000 ] - [ -0.0074561700000000, -0.0016117300000000, -0.0017190800000000 ] - [ -0.0018282300000000, 0.0004228000000000, 0.0006858000000000 ] - [ -0.0002191700000000, -0.0071757900000000, -0.0014859600000000 ] - [ 0.0006998400000000, -0.0003872000000000, 0.0006612600000000 ] - [ 0.0031217400000000, 0.0020354600000000, -0.0007145000000000 ] - [ 0.0007502600000000, 0.0003052800000000, -0.0002123300000000 ] - [ -0.0025630100000000, 0.0020293900000000, -0.0000685000000000 ] - [ -0.0005797200000000, 0.0004293400000000, -0.0001385200000000 ] - [ 0.0181519300000000, -0.0274378100000000, -0.0135749100000000 ] - [ -0.0003575600000000, -0.0003420100000000, -0.0004311400000000 ] - [ 0.0047699700000000, 0.0001943200000000, 0.0016973600000000 ] - [ 0.0006744200000000, 0.0002757300000000, -0.0003134100000000 ] - [ 0.0009731700000000, -0.0004337900000000, 0.0001189600000000 ] - [ 0.0034303400000000, -0.0011686300000000, 0.0000091400000000 ] - [ 0.0008019200000000, -0.0006633100000000, -0.0001678400000000 ] - [ 0.0025940300000000, -0.0020113200000000, 0.0004817100000000 ] - [ -0.0005521000000000, -0.0003493100000000, 0.0001546000000000 ] - [ -0.0023701800000000, -0.0044548300000000, -0.0010209100000000 ] - [ -0.0010925500000000, -0.0005113800000000, -0.0008721000000000 ] - [ -0.0050686600000000, 0.0119444400000000, 0.0107994300000000 ] - [ -0.1417228700000000, 0.0853984800000000, 0.1467775700000000 ] - [ -0.0011160300000000, -0.0002301100000000, -0.0009159800000000 ] - [ 0.0072188600000000, 0.0055653600000000, -0.0022400000000000 ] - [ 0.0003629000000000, 0.0003312100000000, -0.0005793400000000 ] - [ 0.0020006300000000, -0.0055035100000000, 0.0006678800000000 ] - [ -0.0001866500000000, -0.0003319700000000, -0.0003367000000000 ] - [ -0.0013745400000000, -0.0001604100000000, 0.0001806500000000 ] - [ -0.0004126600000000, 0.0000895200000000, -0.0002809800000000 ] - [ -0.0005108300000000, -0.0000661800000000, -0.0000623500000000 ] - [ -0.0015152000000000, -0.0004408900000000, 0.0001042300000000 ] - [ -0.0010151000000000, -0.0001838700000000, 0.0026619100000000 ] - [ -0.0021637100000000, -0.0035295500000000, -0.0163090500000000 ] - [ 0.0002711300000000, -0.0009910000000000, -0.0018788500000000 ] - [ 0.0008295400000000, -0.0030993800000000, 0.0040815900000000 ] - [ 0.0000302500000000, 0.0001408900000000, 0.0002439600000000 ] - [ 0.0006461800000000, 0.0010005700000000, -0.0008754400000000 ] - [ 0.0011059400000000, -0.0000603600000000, -0.0008543400000000 ] - [ 0.0017249600000000, 0.0003707100000000, 0.0004646600000000 ] - [ 0.0004449600000000, -0.0001832100000000, 0.0003700600000000 ] - [ 0.0030652200000000, -0.0010370900000000, -0.0022671100000000 ] - [ -0.0001401600000000, 0.0001807100000000, -0.0004985900000000 ] - [ 0.0007084200000000, 0.0010449600000000, 0.0011694300000000 ] - [ 0.0005017900000000, -0.0000339500000000, 0.0001092200000000 ] - [ 0.0012412200000000, -0.0002256900000000, 0.0000200900000000 ] - [ 0.0014233200000000, 0.0001584600000000, 0.0001064100000000 ] - [ 0.0003559300000000, -0.0000150900000000, -0.0000063700000000 ] - [ 0.0023598700000000, 0.0004161300000000, -0.0002463500000000 ] - [ 0.0007351000000000, 0.0000358700000000, -0.0004537200000000 ] - [ 0.0020554500000000, 0.0044328200000000, 0.0014260600000000 ] - [ -0.0000440900000000, 0.0000079300000000, 0.0000114900000000 ] - [ 0.0029285700000000, -0.0021594900000000, 0.0010547500000000 ] - [ 0.0002308200000000, -0.0001581400000000, -0.0001837600000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0063949900000000, -0.0026133100000000, -0.0016058700000000 ] - [ -0.0026769200000000, 0.0023537700000000, -0.0010166100000000 ] - [ 0.0025464400000000, 0.0006388600000000, -0.0001164200000000 ] - [ 0.0017723400000000, 0.0000137100000000, -0.0000944000000000 ] - [ -0.0100011800000000, -0.0026448000000000, 0.0055965900000000 ] - [ -0.0003439600000000, 0.0001124300000000, 0.0009728000000000 ] - [ 0.0024664000000000, -0.0000629800000000, 0.0020335200000000 ] - [ 0.0014517000000000, 0.0000521400000000, -0.0011239400000000 ] - [ -0.0000235100000000, -0.0002965700000000, -0.0004516100000000 ] - [ -0.0001114500000000, -0.0000965700000000, 0.0002730300000000 ] - [ 0.0000553900000000, -0.0001460800000000, 0.0004223300000000 ] - [ 0.0001834200000000, -0.0000702200000000, -0.0003426600000000 ] - [ 0.0056317200000000, 0.0027126400000000, -0.0042198300000000 ] - [ 0.0013483800000000, 0.0001988100000000, -0.0002004600000000 ] - [ -0.0052444000000000, -0.0010783900000000, 0.0014103500000000 ] - [ -0.0012362000000000, 0.0000107600000000, -0.0000825900000000 ] - [ -0.1149697100000000, 0.0707185700000000, 0.1268426100000000 ] - [ -0.0023294400000000, -0.0017382000000000, -0.0011889200000000 ] - [ 0.0056595400000000, -0.0063842000000000, 0.0039180700000000 ] - [ 0.0010518100000000, -0.0006549000000000, -0.0013397800000000 ] - [ 0.0084544500000000, -0.0096756300000000, -0.0053883800000000 ] - [ -0.0001903300000000, -0.0005441100000000, -0.0000076900000000 ] - [ 0.0040192100000000, -0.0006594900000000, -0.0005812400000000 ] - [ 0.0012506900000000, -0.0003484100000000, -0.0002457900000000 ] - [ 0.0074793200000000, 0.0018006400000000, 0.0017377500000000 ] - [ 0.0018305300000000, -0.0002557500000000, -0.0006919100000000 ] - [ 0.0002844700000000, 0.0070959200000000, 0.0015762000000000 ] - [ -0.0005325600000000, 0.0003848800000000, -0.0006665300000000 ] - [ -0.0030390100000000, -0.0021039500000000, 0.0004899300000000 ] - [ -0.0006735300000000, -0.0003823200000000, -0.0000081000000000 ] - [ 0.0026322900000000, -0.0019290100000000, -0.0001593100000000 ] - [ 0.0006574800000000, -0.0003527500000000, -0.0000808200000000 ] - [ -0.0180236000000000, 0.0269264800000000, 0.0132194300000000 ] - [ 0.0002765000000000, 0.0002684400000000, 0.0002128800000000 ] - [ -0.0049005800000000, -0.0001001500000000, -0.0019318200000000 ] - [ -0.0007519100000000, -0.0001987100000000, 0.0000947100000000 ] - [ -0.0008984200000000, 0.0005126900000000, 0.0001033300000000 ] - [ -0.0033642700000000, 0.0012460100000000, 0.0002012900000000 ] - [ -0.0008804800000000, 0.0005880100000000, 0.0003907800000000 ] - [ -0.0026689800000000, 0.0019378700000000, -0.0002663400000000 ] - [ 0.0004717100000000, 0.0004243800000000, 0.0000658100000000 ] - [ 0.0022815200000000, 0.0045026100000000, 0.0012228700000000 ] - [ 0.0011720600000000, 0.0004357100000000, 0.0010926200000000 ] - [ 0.0052004100000000, -0.0119326100000000, -0.0105481900000000 ] - [ 0.1428628300000000, -0.0833073500000000, -0.1446388100000000 ] - [ 0.0011619000000000, 0.0003473000000000, 0.0008986100000000 ] - [ -0.0072542000000000, -0.0054484200000000, 0.0022103000000000 ] - [ -0.0004837500000000, -0.0002866800000000, 0.0005587400000000 ] - [ -0.0018828400000000, 0.0055092100000000, -0.0006874200000000 ] - [ 0.0003060800000000, 0.0002863100000000, 0.0003142800000000 ] - [ 0.0013245900000000, 0.0000413500000000, -0.0002032600000000 ] - [ 0.0003649400000000, -0.0002080000000000, 0.0002571400000000 ] - [ 0.0005579000000000, -0.0000495300000000, 0.0000897800000000 ] - [ 0.0015569000000000, 0.0003211800000000, -0.0000841100000000 ] - [ 0.0009648400000000, 0.0002989400000000, -0.0026147100000000 ] - [ 0.0020116800000000, 0.0036710900000000, 0.0161490300000000 ] - [ -0.0001518000000000, 0.0010407200000000, 0.0019080000000000 ] - [ -0.0007005100000000, 0.0031670100000000, -0.0041030800000000 ] - [ -0.0001475700000000, -0.0001894100000000, -0.0002150000000000 ] - [ -0.0007717800000000, -0.0010480700000000, 0.0008896700000000 ] - [ -0.0011551300000000, -0.0000594100000000, 0.0008826400000000 ] - [ -0.0017706700000000, -0.0004971300000000, -0.0004510100000000 ] - [ -0.0003268800000000, 0.0001359900000000, -0.0003442200000000 ] - [ -0.0029398300000000, 0.0009927800000000, 0.0022791000000000 ] - [ 0.0000227400000000, -0.0001351600000000, 0.0005216800000000 ] - [ -0.0008015300000000, -0.0009810800000000, -0.0011534200000000 ] - [ -0.0004547300000000, 0.0001525300000000, -0.0000847800000000 ] - [ -0.0011925200000000, 0.0003477200000000, 0.0000005300000000 ] - [ -0.0014657900000000, -0.0000356100000000, -0.0001260800000000 ] - [ -0.0004016700000000, 0.0001346000000000, -0.0000161300000000 ] - [ -0.0023164200000000, -0.0005412900000000, 0.0002229300000000 ] - [ -0.0006895800000000, -0.0001555000000000, 0.0004321400000000 ] - [ -0.0021730400000000, -0.0045158000000000, -0.0014756400000000 ] - [ -0.0000735200000000, -0.0000542400000000, -0.0000294900000000 ] - [ -0.0027929100000000, 0.0021965500000000, -0.0010712100000000 ] - [ -0.0001100700000000, 0.0002031100000000, 0.0001661000000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007482400000000, 0.0043092900000000, -0.0004281500000000 ] - [ -0.0006838100000000, -0.0002442800000000, 0.0010290200000000 ] - [ -0.0002433100000000, -0.0001628100000000, 0.0015446700000000 ] - [ -0.0002345500000000, -0.0000813600000000, -0.0014447900000000 ] - [ 0.0023824100000000, 0.0030530500000000, -0.0009757100000000 ] - [ -0.0006370300000000, 0.0018326900000000, -0.0008751100000000 ] - [ 0.0000955000000000, 0.0020566500000000, 0.0006990500000000 ] - [ -0.0000117300000000, 0.0008136400000000, -0.0004655300000000 ] - [ 0.0001755900000000, -0.0016547800000000, -0.0000081400000000 ] - [ -0.0000572500000000, -0.0011340500000000, -0.0003377500000000 ] - [ -0.0002399100000000, -0.0012046000000000, 0.0003712200000000 ] - [ 0.0001068500000000, -0.0007252400000000, -0.0003149300000000 ] - [ -0.0031012800000000, -0.0019535300000000, 0.0044020500000000 ] - [ -0.0011074400000000, 0.0006375600000000, -0.0014491200000000 ] - [ 0.0006060100000000, -0.0086459600000000, 0.0014415300000000 ] - [ -0.0007692500000000, -0.0024678300000000, -0.0016592200000000 ] - [ -0.0683460000000000, 0.1470144300000000, 0.1484462400000000 ] - [ 0.0011599900000000, 0.0027165300000000, -0.0012390800000000 ] - [ 0.0089275200000000, -0.0006153300000000, 0.0055785200000000 ] - [ 0.0018100300000000, -0.0006550800000000, -0.0018358700000000 ] - [ 0.0083244100000000, -0.0117814200000000, -0.0058377400000000 ] - [ -0.0009433100000000, -0.0000808000000000, 0.0002004200000000 ] - [ 0.0008760800000000, -0.0043364000000000, 0.0000389400000000 ] - [ 0.0002263300000000, -0.0018407100000000, -0.0002674100000000 ] - [ 0.0009056400000000, 0.0052243700000000, 0.0007335800000000 ] - [ 0.0002375000000000, 0.0018807200000000, -0.0000927500000000 ] - [ -0.0110744800000000, -0.0140676200000000, 0.0056534100000000 ] - [ 0.0008422800000000, -0.0005876600000000, -0.0001232200000000 ] - [ 0.0013926700000000, 0.0020214700000000, -0.0005752300000000 ] - [ 0.0005881900000000, 0.0005340100000000, 0.0002134100000000 ] - [ -0.0014430600000000, 0.0050720300000000, -0.0009457000000000 ] - [ -0.0006232500000000, 0.0011533000000000, 0.0004494600000000 ] - [ -0.0268992600000000, 0.0209675100000000, 0.0142825900000000 ] - [ 0.0003910500000000, -0.0009951200000000, 0.0003559900000000 ] - [ -0.0029835700000000, -0.0024499100000000, -0.0007212400000000 ] - [ -0.0009790800000000, -0.0007902000000000, 0.0002614300000000 ] - [ 0.0005821500000000, -0.0007150500000000, 0.0003134400000000 ] - [ 0.0010476800000000, -0.0014419100000000, -0.0008075400000000 ] - [ -0.0009646600000000, 0.0009270300000000, 0.0004443200000000 ] - [ -0.0026063600000000, 0.0021037900000000, -0.0008858900000000 ] - [ 0.0006467800000000, 0.0009284000000000, 0.0000671700000000 ] - [ 0.0010735500000000, 0.0047937200000000, 0.0005773800000000 ] - [ -0.0006609200000000, -0.0008656300000000, -0.0003099700000000 ] - [ 0.0061255800000000, 0.0176574800000000, 0.0204690400000000 ] - [ 0.0829308800000000, -0.1826729000000000, -0.1783878100000000 ] - [ -0.0002651500000000, -0.0007447900000000, 0.0004749100000000 ] - [ 0.0069418600000000, 0.0019557300000000, -0.0025074200000000 ] - [ 0.0000885800000000, -0.0002281900000000, 0.0003245300000000 ] - [ -0.0069741700000000, 0.0072676800000000, -0.0022415200000000 ] - [ -0.0000909600000000, 0.0004006600000000, 0.0003703600000000 ] - [ -0.0001223900000000, 0.0038236700000000, -0.0021182900000000 ] - [ 0.0001265300000000, 0.0005655200000000, 0.0003943200000000 ] - [ 0.0000313900000000, 0.0024945400000000, 0.0018473500000000 ] - [ 0.0004030000000000, 0.0025369100000000, 0.0003667900000000 ] - [ 0.0002179400000000, -0.0026946300000000, 0.0020368400000000 ] - [ 0.0035127000000000, -0.0099072500000000, -0.0071416700000000 ] - [ -0.0017134200000000, 0.0002336200000000, 0.0024120900000000 ] - [ -0.0025795500000000, 0.0007766400000000, -0.0038738100000000 ] - [ 0.0015307400000000, 0.0000634900000000, 0.0015307800000000 ] - [ 0.0002162900000000, 0.0006797500000000, -0.0010194400000000 ] - [ -0.0000243400000000, -0.0008439800000000, -0.0002852200000000 ] - [ 0.0004112500000000, -0.0018762500000000, -0.0005094500000000 ] - [ 0.0002215500000000, -0.0001029600000000, -0.0006094200000000 ] - [ -0.0032017800000000, 0.0007369200000000, 0.0034436100000000 ] - [ -0.0002229800000000, 0.0004108300000000, -0.0004154700000000 ] - [ 0.0032077200000000, 0.0030261400000000, 0.0010244100000000 ] - [ -0.0000698500000000, 0.0007931900000000, -0.0002705800000000 ] - [ -0.0002633800000000, 0.0017154600000000, -0.0004433500000000 ] - [ -0.0001195900000000, 0.0019881500000000, 0.0002309900000000 ] - [ 0.0000513900000000, 0.0008215400000000, 0.0004171800000000 ] - [ -0.0004560300000000, -0.0018048900000000, 0.0002307100000000 ] - [ -0.0000739600000000, -0.0007764200000000, 0.0004025600000000 ] - [ 0.0040661300000000, 0.0020958800000000, -0.0016088300000000 ] - [ -0.0001286800000000, -0.0000062100000000, 0.0007189300000000 ] - [ -0.0026256000000000, 0.0028768800000000, -0.0012151300000000 ] - [ 0.0003113700000000, 0.0001948800000000, 0.0004482700000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005885500000000, -0.0038647400000000, 0.0007908600000000 ] - [ 0.0006694800000000, 0.0002953800000000, -0.0010504600000000 ] - [ 0.0002405600000000, 0.0001595800000000, -0.0015453000000000 ] - [ 0.0002347900000000, 0.0000791700000000, 0.0014442500000000 ] - [ -0.0023599500000000, -0.0030046400000000, 0.0009745600000000 ] - [ 0.0006277300000000, -0.0018364800000000, 0.0008690100000000 ] - [ -0.0000850600000000, -0.0020564400000000, -0.0006925600000000 ] - [ 0.0000362600000000, -0.0008185000000000, 0.0004503900000000 ] - [ -0.0001715300000000, 0.0016489400000000, 0.0000071900000000 ] - [ 0.0000578900000000, 0.0011340700000000, 0.0003369300000000 ] - [ 0.0002360800000000, 0.0012025200000000, -0.0003709500000000 ] - [ -0.0001069800000000, 0.0007267100000000, 0.0003138100000000 ] - [ 0.0032752000000000, 0.0019697400000000, -0.0043783100000000 ] - [ 0.0012640100000000, -0.0006231700000000, 0.0014262100000000 ] - [ -0.0005997500000000, 0.0087902700000000, -0.0014227200000000 ] - [ 0.0007575400000000, 0.0026109900000000, 0.0016356400000000 ] - [ 0.0708560500000000, -0.1480347700000000, -0.1533112500000000 ] - [ -0.0011532200000000, -0.0028802400000000, 0.0012108700000000 ] - [ -0.0090662500000000, 0.0006536700000000, -0.0055176700000000 ] - [ -0.0019589200000000, 0.0006527600000000, 0.0018143700000000 ] - [ -0.0084597700000000, 0.0117840300000000, 0.0058513700000000 ] - [ 0.0007861300000000, 0.0000695600000000, -0.0002080000000000 ] - [ -0.0008697500000000, 0.0041788100000000, -0.0000357900000000 ] - [ -0.0002235900000000, 0.0016790000000000, 0.0002635800000000 ] - [ -0.0009038500000000, -0.0050693300000000, -0.0007280100000000 ] - [ -0.0002332900000000, -0.0017158800000000, 0.0000892500000000 ] - [ 0.0112526900000000, 0.0140582100000000, -0.0056605700000000 ] - [ -0.0006840600000000, 0.0005772300000000, 0.0001248300000000 ] - [ -0.0013219100000000, -0.0021009100000000, 0.0003879600000000 ] - [ -0.0005127100000000, -0.0006107200000000, -0.0003937800000000 ] - [ 0.0015102800000000, -0.0049849300000000, 0.0007566800000000 ] - [ 0.0006950500000000, -0.0010701100000000, -0.0006302500000000 ] - [ 0.0272531100000000, -0.0212673800000000, -0.0146263700000000 ] - [ -0.0004694700000000, 0.0009250600000000, -0.0005349200000000 ] - [ 0.0029023400000000, 0.0025156100000000, 0.0005351100000000 ] - [ 0.0008974100000000, 0.0008610200000000, -0.0004431400000000 ] - [ -0.0005050400000000, 0.0007854100000000, -0.0001275600000000 ] - [ -0.0009786900000000, 0.0015144400000000, 0.0009845600000000 ] - [ 0.0008844500000000, -0.0009995100000000, -0.0002536500000000 ] - [ 0.0025295200000000, -0.0021842500000000, 0.0010608100000000 ] - [ -0.0007163300000000, -0.0008452600000000, 0.0001204000000000 ] - [ -0.0011480800000000, -0.0047170100000000, -0.0004047900000000 ] - [ 0.0007393100000000, 0.0007968000000000, 0.0004970200000000 ] - [ -0.0061520300000000, -0.0178658300000000, -0.0207022900000000 ] - [ -0.0857784000000000, 0.1833067500000000, 0.1832499100000000 ] - [ 0.0003262500000000, 0.0008627400000000, -0.0004916700000000 ] - [ -0.0070174800000000, -0.0019154400000000, 0.0024566700000000 ] - [ -0.0002077600000000, 0.0002780700000000, -0.0003538200000000 ] - [ 0.0069857400000000, -0.0072169500000000, 0.0021876700000000 ] - [ 0.0002072300000000, -0.0004572300000000, -0.0004023400000000 ] - [ 0.0000675000000000, -0.0039243300000000, 0.0020646500000000 ] - [ -0.0001813400000000, -0.0006837300000000, -0.0004283900000000 ] - [ 0.0000263100000000, -0.0025839500000000, -0.0017817300000000 ] - [ -0.0003467500000000, -0.0026548400000000, -0.0003349400000000 ] - [ -0.0002760700000000, 0.0027920300000000, -0.0019896000000000 ] - [ -0.0036976400000000, 0.0101038700000000, 0.0073836700000000 ] - [ 0.0018102400000000, -0.0001742000000000, -0.0023470200000000 ] - [ 0.0026916300000000, -0.0007409100000000, 0.0038818300000000 ] - [ -0.0016285200000000, -0.0001247700000000, -0.0014735300000000 ] - [ -0.0003389300000000, -0.0007479400000000, 0.0010489800000000 ] - [ -0.0000347800000000, 0.0007301500000000, 0.0003302100000000 ] - [ -0.0004693100000000, 0.0017641900000000, 0.0005505700000000 ] - [ -0.0001103000000000, 0.0000471800000000, 0.0006566300000000 ] - [ 0.0033305800000000, -0.0007879400000000, -0.0034324300000000 ] - [ 0.0001097200000000, -0.0003501600000000, 0.0004582400000000 ] - [ -0.0033269800000000, -0.0029706400000000, -0.0009882600000000 ] - [ 0.0001277100000000, -0.0006789900000000, 0.0003137900000000 ] - [ 0.0003202300000000, -0.0016006100000000, 0.0004816500000000 ] - [ 0.0000612100000000, -0.0018715300000000, -0.0002715200000000 ] - [ -0.0001105400000000, -0.0007072300000000, -0.0004601400000000 ] - [ 0.0005145300000000, 0.0016923500000000, -0.0002758000000000 ] - [ 0.0001303300000000, 0.0006638500000000, -0.0004449700000000 ] - [ -0.0041947000000000, -0.0021481300000000, 0.0015704600000000 ] - [ 0.0000152300000000, -0.0000497700000000, -0.0007626000000000 ] - [ 0.0027534300000000, -0.0028342300000000, 0.0011821300000000 ] - [ -0.0001955000000000, -0.0001365600000000, -0.0004856400000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003359400000000, -0.0028045200000000, 0.0027480600000000 ] - [ -0.0010953100000000, 0.0046292800000000, -0.0046606800000000 ] - [ 0.0003826100000000, 0.0004045100000000, 0.0013877800000000 ] - [ -0.0001933000000000, -0.0000524600000000, -0.0016901400000000 ] - [ -0.0054109400000000, -0.0011853300000000, 0.0056339700000000 ] - [ -0.0014472600000000, 0.0005090100000000, -0.0020028000000000 ] - [ -0.0028336600000000, 0.0008414200000000, 0.0006452100000000 ] - [ 0.0024251100000000, -0.0001789500000000, -0.0022985900000000 ] - [ 0.0002383600000000, -0.0006091700000000, 0.0005361400000000 ] - [ -0.0000772700000000, -0.0003365200000000, -0.0007710700000000 ] - [ -0.0002836600000000, -0.0004595800000000, 0.0005714300000000 ] - [ 0.0001158000000000, -0.0000907700000000, -0.0006045900000000 ] - [ 0.0011167900000000, 0.0006777700000000, 0.0041329200000000 ] - [ -0.0005986400000000, 0.0001877400000000, -0.0026639500000000 ] - [ 0.0011694200000000, -0.0035293400000000, 0.0020206900000000 ] - [ -0.0010782900000000, -0.0004742400000000, -0.0022796700000000 ] - [ -0.1225532400000000, 0.1460544300000000, 0.2962105500000000 ] - [ 0.0027637300000000, 0.0036559300000000, -0.0109985800000000 ] - [ -0.0000463300000000, 0.0017453800000000, 0.0094008300000000 ] - [ 0.0021036700000000, -0.0018007900000000, -0.0040038700000000 ] - [ 0.0035853500000000, -0.0046064000000000, -0.0009861200000000 ] - [ -0.0013511100000000, 0.0009174800000000, -0.0009324300000000 ] - [ 0.0001895300000000, -0.0010260700000000, 0.0007811700000000 ] - [ 0.0004385200000000, -0.0010893900000000, -0.0006981500000000 ] - [ 0.0011228200000000, 0.0011893000000000, 0.0020993700000000 ] - [ 0.0008217500000000, 0.0007333700000000, -0.0014650200000000 ] - [ -0.0124430200000000, -0.0101891900000000, 0.0122915100000000 ] - [ 0.0025043500000000, 0.0019459400000000, -0.0025041000000000 ] - [ 0.0003408000000000, 0.0004433400000000, -0.0008351600000000 ] - [ 0.0001723400000000, 0.0001837600000000, 0.0004927100000000 ] - [ -0.0004829200000000, 0.0033342400000000, -0.0021267700000000 ] - [ -0.0000797000000000, -0.0001371300000000, 0.0008454900000000 ] - [ -0.0037106900000000, 0.0040889400000000, -0.0038263700000000 ] - [ 0.0011523700000000, -0.0020270200000000, 0.0020971200000000 ] - [ -0.0011121100000000, -0.0002673400000000, -0.0020000600000000 ] - [ -0.0009028000000000, -0.0004062200000000, 0.0008794500000000 ] - [ 0.0001044600000000, -0.0000516500000000, 0.0006952800000000 ] - [ -0.0004544200000000, -0.0003498900000000, -0.0010544400000000 ] - [ -0.0011081900000000, 0.0010841600000000, 0.0006906100000000 ] - [ -0.0000100600000000, -0.0003054800000000, -0.0011181900000000 ] - [ 0.0004403100000000, 0.0001071300000000, 0.0004815900000000 ] - [ -0.0000190500000000, 0.0015454800000000, -0.0003308100000000 ] - [ -0.0013166600000000, -0.0018544700000000, 0.0027601000000000 ] - [ 0.0074227600000000, 0.0237900500000000, 0.0073250600000000 ] - [ 0.1419260500000000, -0.1759504900000000, -0.3413748800000000 ] - [ -0.0008886700000000, 0.0005292900000000, 0.0053154500000000 ] - [ 0.0021389600000000, 0.0006843300000000, -0.0038712700000000 ] - [ -0.0004317300000000, -0.0002972600000000, 0.0020552600000000 ] - [ -0.0024343600000000, 0.0021957100000000, -0.0038941500000000 ] - [ 0.0003852400000000, 0.0005453000000000, 0.0020599600000000 ] - [ -0.0002147700000000, 0.0020465500000000, -0.0021289600000000 ] - [ 0.0002435600000000, -0.0004574300000000, 0.0012344300000000 ] - [ 0.0001017500000000, 0.0017724600000000, 0.0016359200000000 ] - [ -0.0000670800000000, 0.0003062400000000, -0.0003379900000000 ] - [ 0.0026448500000000, -0.0019666900000000, 0.0130438900000000 ] - [ -0.0160320900000000, 0.0072520600000000, 0.0212624300000000 ] - [ -0.0023404200000000, 0.0019231900000000, 0.0037122600000000 ] - [ 0.0039189100000000, -0.0040633200000000, -0.0005447400000000 ] - [ 0.0014580400000000, 0.0002054400000000, 0.0015066600000000 ] - [ -0.0010795800000000, -0.0009051900000000, -0.0010755600000000 ] - [ -0.0008937000000000, -0.0003581900000000, 0.0006373400000000 ] - [ 0.0004338900000000, -0.0005767500000000, -0.0005153300000000 ] - [ 0.0004871300000000, -0.0005345800000000, 0.0000733700000000 ] - [ -0.0009704000000000, 0.0011384400000000, -0.0001206500000000 ] - [ -0.0006833000000000, -0.0003303500000000, 0.0000758700000000 ] - [ 0.0033809800000000, 0.0022939400000000, -0.0001413300000000 ] - [ -0.0000714900000000, 0.0003422300000000, -0.0001123000000000 ] - [ 0.0000146400000000, 0.0005112800000000, -0.0000907500000000 ] - [ -0.0001418200000000, 0.0002989600000000, -0.0005889000000000 ] - [ -0.0000304700000000, 0.0004881100000000, 0.0006257500000000 ] - [ -0.0002118200000000, -0.0003006400000000, -0.0008516500000000 ] - [ -0.0004176700000000, -0.0004728400000000, 0.0010832200000000 ] - [ 0.0015430800000000, -0.0014613700000000, -0.0048829700000000 ] - [ -0.0007900100000000, -0.0000456600000000, 0.0016013900000000 ] - [ -0.0011624600000000, 0.0011000100000000, -0.0011419600000000 ] - [ 0.0005184500000000, -0.0001495300000000, 0.0008746800000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003812700000000, 0.0030484700000000, -0.0026269300000000 ] - [ 0.0011110200000000, -0.0046625700000000, 0.0046554600000000 ] - [ -0.0003776200000000, -0.0004032000000000, -0.0013721500000000 ] - [ 0.0001992700000000, 0.0000525300000000, 0.0016786900000000 ] - [ 0.0050698300000000, 0.0011244300000000, -0.0054739200000000 ] - [ 0.0014549900000000, -0.0005109500000000, 0.0019969900000000 ] - [ 0.0028396800000000, -0.0008370600000000, -0.0006226200000000 ] - [ -0.0024370900000000, 0.0001851300000000, 0.0022965400000000 ] - [ -0.0002355900000000, 0.0006070700000000, -0.0005301600000000 ] - [ 0.0000782800000000, 0.0003377000000000, 0.0007663900000000 ] - [ 0.0002811100000000, 0.0004555400000000, -0.0005628700000000 ] - [ -0.0001163700000000, 0.0000884000000000, 0.0005982900000000 ] - [ -0.0009386100000000, -0.0006689000000000, -0.0041875400000000 ] - [ 0.0007548800000000, -0.0001902700000000, 0.0026676100000000 ] - [ -0.0011902300000000, 0.0036843500000000, -0.0020104400000000 ] - [ 0.0010719600000000, 0.0006389400000000, 0.0022738500000000 ] - [ 0.1304121700000000, -0.1558857800000000, -0.3081176200000000 ] - [ -0.0027526200000000, -0.0038055500000000, 0.0109979300000000 ] - [ -0.0001623100000000, -0.0016902500000000, -0.0093973000000000 ] - [ -0.0022630100000000, 0.0017939900000000, 0.0039943500000000 ] - [ -0.0036905300000000, 0.0045248300000000, 0.0009268600000000 ] - [ 0.0011608600000000, -0.0009053300000000, 0.0009420800000000 ] - [ -0.0001839200000000, 0.0008544700000000, -0.0007855200000000 ] - [ -0.0004370600000000, 0.0009097100000000, 0.0007009600000000 ] - [ -0.0011322900000000, -0.0010182600000000, -0.0021117700000000 ] - [ -0.0008191700000000, -0.0005582600000000, 0.0014663500000000 ] - [ 0.0126684500000000, 0.0101987000000000, -0.0123686800000000 ] - [ -0.0023178300000000, -0.0019336700000000, 0.0025037600000000 ] - [ -0.0002739400000000, -0.0005286500000000, 0.0006516100000000 ] - [ -0.0000928400000000, -0.0002552100000000, -0.0006824600000000 ] - [ 0.0005632700000000, -0.0032681700000000, 0.0019455100000000 ] - [ 0.0001533400000000, 0.0002134100000000, -0.0010373400000000 ] - [ 0.0034106000000000, -0.0039381500000000, 0.0038009000000000 ] - [ -0.0012176500000000, 0.0019311000000000, -0.0022907900000000 ] - [ 0.0010475500000000, 0.0003384900000000, 0.0018093500000000 ] - [ 0.0008226500000000, 0.0004798000000000, -0.0010693900000000 ] - [ -0.0000249800000000, 0.0001246400000000, -0.0005058300000000 ] - [ 0.0005338700000000, 0.0004267800000000, 0.0012573800000000 ] - [ 0.0010281400000000, -0.0011547200000000, -0.0004981100000000 ] - [ -0.0000665200000000, 0.0002270800000000, 0.0013104000000000 ] - [ -0.0005123500000000, -0.0000311500000000, -0.0002925500000000 ] - [ -0.0000421100000000, -0.0014315100000000, 0.0005344400000000 ] - [ 0.0013841100000000, 0.0017661500000000, -0.0025589200000000 ] - [ -0.0074407500000000, -0.0242629900000000, -0.0072306600000000 ] - [ -0.1496156900000000, 0.1858259200000000, 0.3533205400000000 ] - [ 0.0009335100000000, -0.0004215200000000, -0.0053547500000000 ] - [ -0.0023056700000000, -0.0006633900000000, 0.0038416400000000 ] - [ 0.0003303600000000, 0.0003627900000000, -0.0021074100000000 ] - [ 0.0025448100000000, -0.0022590400000000, 0.0038203800000000 ] - [ -0.0002779500000000, -0.0006000400000000, -0.0020984100000000 ] - [ 0.0001621200000000, -0.0021503200000000, 0.0020755400000000 ] - [ -0.0002996300000000, 0.0003503900000000, -0.0012777900000000 ] - [ -0.0000459600000000, -0.0018706300000000, -0.0015818600000000 ] - [ 0.0001276300000000, -0.0004120500000000, 0.0003856300000000 ] - [ -0.0026379200000000, 0.0020750000000000, -0.0128657600000000 ] - [ 0.0164281200000000, -0.0072590800000000, -0.0217497300000000 ] - [ 0.0024367900000000, -0.0018552300000000, -0.0036480400000000 ] - [ -0.0038213400000000, 0.0041284300000000, 0.0005987200000000 ] - [ -0.0015602700000000, -0.0002600700000000, -0.0014604200000000 ] - [ 0.0009764100000000, 0.0008528200000000, 0.0011350100000000 ] - [ 0.0008336700000000, 0.0002447200000000, -0.0005933800000000 ] - [ -0.0004921100000000, 0.0004696900000000, 0.0005670600000000 ] - [ -0.0003707200000000, 0.0004764400000000, -0.0000358600000000 ] - [ 0.0010548900000000, -0.0011969400000000, 0.0002045400000000 ] - [ 0.0005684700000000, 0.0003848600000000, -0.0000360000000000 ] - [ -0.0035111000000000, -0.0022471800000000, 0.0001824600000000 ] - [ 0.0001260600000000, -0.0002270500000000, 0.0001505800000000 ] - [ 0.0000400200000000, -0.0004005200000000, 0.0001386300000000 ] - [ 0.0000834200000000, -0.0001864600000000, 0.0005472400000000 ] - [ -0.0000283400000000, -0.0003762900000000, -0.0006694300000000 ] - [ 0.0002659000000000, 0.0001885000000000, 0.0008078700000000 ] - [ 0.0004767100000000, 0.0003605500000000, -0.0011270200000000 ] - [ -0.0016505800000000, 0.0014292600000000, 0.0048577300000000 ] - [ 0.0006766300000000, -0.0000151800000000, -0.0016468600000000 ] - [ 0.0012525900000000, -0.0010243600000000, 0.0010914000000000 ] - [ -0.0004027400000000, 0.0002048700000000, -0.0009143600000000 ]