# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ccade789-6457-48eb-a523-94b9f98a9786/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 CaTiO3 / Pnma (62) / materials id 4019](https://mdr.nims.go.jp/datasets/4f1561b3-f62e-4b63-9c03-f66d3fbdc569) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.445848140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.599454450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.338303310000000 ] # c points: - symbol: O # 1 coordinates: [ 0.479432210000000, 0.750000000000000, 0.580247460000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.520567790000000, 0.250000000000000, 0.419752540000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.979432210000000, 0.750000000000000, 0.919752540000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.020567790000000, 0.250000000000000, 0.080247460000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.791327830000000, 0.957808240000000, 0.292063520000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.208672170000000, 0.457808240000000, 0.707936480000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.208672170000000, 0.042191760000000, 0.707936480000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.791327830000000, 0.542191760000000, 0.292063520000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.291327830000000, 0.957808240000000, 0.207936480000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.708672170000000, 0.457808240000000, 0.792063520000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.708672170000000, 0.042191760000000, 0.792063520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.291327830000000, 0.542191760000000, 0.207936480000000 ] mass: 15.999400 - symbol: Ca # 13 coordinates: [ 0.545051990000000, 0.750000000000000, 0.009714960000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.454948010000000, 0.250000000000000, 0.990285040000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.045051990000000, 0.750000000000000, 0.490285040000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.954948010000000, 0.250000000000000, 0.509714960000000 ] mass: 40.078000 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.183626126599997, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131588393164196, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.187325436928012 ] # c*unit_cell: lattice: - [ 5.445848140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.599454450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.338303310000000 ] # c points: - symbol: O # 1 coordinates: [ 0.479432210000000, 0.750000000000000, 0.580247460000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.520567790000000, 0.250000000000000, 0.419752540000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.979432210000000, 0.750000000000000, 0.919752540000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.020567790000000, 0.250000000000000, 0.080247460000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.791327830000000, 0.957808240000000, 0.292063520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.208672170000000, 0.457808240000000, 0.707936480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.208672170000000, 0.042191760000000, 0.707936480000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.791327830000000, 0.542191760000000, 0.292063520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.291327830000000, 0.957808240000000, 0.207936480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.708672170000000, 0.457808240000000, 0.792063520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.708672170000000, 0.042191760000000, 0.792063520000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.291327830000000, 0.542191760000000, 0.207936480000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.545051990000000, 0.750000000000000, 0.009714960000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.454948010000000, 0.250000000000000, 0.990285040000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.045051990000000, 0.750000000000000, 0.490285040000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.954948010000000, 0.250000000000000, 0.509714960000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 20supercell: lattice: - [ 10.891696280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.599454450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.676606619999999 ] # c points: - symbol: O # 1 coordinates: [ 0.239716105000000, 0.750000000000000, 0.290123730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.739716105000000, 0.750000000000000, 0.290123730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.239716105000000, 0.750000000000000, 0.790123730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.739716105000000, 0.750000000000000, 0.790123730000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.260283895000000, 0.250000000000000, 0.209876270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.760283895000000, 0.250000000000000, 0.209876270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.260283895000000, 0.250000000000000, 0.709876270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.760283895000000, 0.250000000000000, 0.709876270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.489716105000000, 0.750000000000000, 0.459876270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.989716105000000, 0.750000000000000, 0.459876270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.489716105000000, 0.750000000000000, 0.959876270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.989716105000000, 0.750000000000000, 0.959876270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.010283895000000, 0.250000000000000, 0.040123730000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.510283895000000, 0.250000000000000, 0.040123730000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.010283895000000, 0.250000000000000, 0.540123730000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.510283895000000, 0.250000000000000, 0.540123730000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.395663915000000, 0.957808240000000, 0.146031760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.895663915000000, 0.957808240000000, 0.146031760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.395663915000000, 0.957808240000000, 0.646031760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.895663915000000, 0.957808240000000, 0.646031760000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.104336085000000, 0.457808240000000, 0.353968240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.604336085000000, 0.457808240000000, 0.353968240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.104336085000000, 0.457808240000000, 0.853968240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.604336085000000, 0.457808240000000, 0.853968240000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.104336085000000, 0.042191760000000, 0.353968240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.604336085000000, 0.042191760000000, 0.353968240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.104336085000000, 0.042191760000000, 0.853968240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.604336085000000, 0.042191760000000, 0.853968240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.395663915000000, 0.542191760000000, 0.146031760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.895663915000000, 0.542191760000000, 0.146031760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.395663915000000, 0.542191760000000, 0.646031760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.895663915000000, 0.542191760000000, 0.646031760000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.145663915000000, 0.957808240000000, 0.103968240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.645663915000000, 0.957808240000000, 0.103968240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.145663915000000, 0.957808240000000, 0.603968240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.645663915000000, 0.957808240000000, 0.603968240000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.354336085000000, 0.457808240000000, 0.396031760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.854336085000000, 0.457808240000000, 0.396031760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.354336085000000, 0.457808240000000, 0.896031760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.854336085000000, 0.457808240000000, 0.896031760000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.354336085000000, 0.042191760000000, 0.396031760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.854336085000000, 0.042191760000000, 0.396031760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.354336085000000, 0.042191760000000, 0.896031760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.854336085000000, 0.042191760000000, 0.896031760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.145663915000000, 0.542191760000000, 0.103968240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.645663915000000, 0.542191760000000, 0.103968240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.145663915000000, 0.542191760000000, 0.603968240000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.645663915000000, 0.542191760000000, 0.603968240000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ca # 49 coordinates: [ 0.272525995000000, 0.750000000000000, 0.004857480000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.772525995000000, 0.750000000000000, 0.004857480000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.272525995000000, 0.750000000000000, 0.504857480000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.772525995000000, 0.750000000000000, 0.504857480000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.227474005000000, 0.250000000000000, 0.495142520000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.727474005000000, 0.250000000000000, 0.495142520000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 55 coordinates: [ 0.227474005000000, 0.250000000000000, 0.995142520000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 56 coordinates: [ 0.727474005000000, 0.250000000000000, 0.995142520000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 57 coordinates: [ 0.022525995000000, 0.750000000000000, 0.245142520000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 58 coordinates: [ 0.522525995000000, 0.750000000000000, 0.245142520000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 59 coordinates: [ 0.022525995000000, 0.750000000000000, 0.745142520000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 60 coordinates: [ 0.522525995000000, 0.750000000000000, 0.745142520000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 61 coordinates: [ 0.477474005000000, 0.250000000000000, 0.254857480000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 62 coordinates: [ 0.977474005000000, 0.250000000000000, 0.254857480000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 63 coordinates: [ 0.477474005000000, 0.250000000000000, 0.754857480000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 64 coordinates: [ 0.977474005000000, 0.250000000000000, 0.754857480000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ti # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 73 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 74 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.878089510000000, 0.000000000000000, -0.165979350000000 ] - [ 0.000000000000000, -5.576621530000000, 0.000000000000000 ] - [ 0.029202140000000, 0.000000000000000, -2.089600720000000 ]- # 2 (O) - [ -1.878089510000000, 0.000000000000000, -0.165979350000000 ] - [ 0.000000000000000, -5.576621530000000, 0.000000000000000 ] - [ 0.029202140000000, 0.000000000000000, -2.089600720000000 ]- # 3 (O) - [ -1.878089510000000, 0.000000000000000, 0.165979350000000 ] - [ 0.000000000000000, -5.576621530000000, 0.000000000000000 ] - [ -0.029202140000000, 0.000000000000000, -2.089600720000000 ]- # 4 (O) - [ -1.878089510000000, 0.000000000000000, 0.165979350000000 ] - [ 0.000000000000000, -5.576621530000000, 0.000000000000000 ] - [ -0.029202140000000, 0.000000000000000, -2.089600720000000 ]- # 5 (O) - [ -3.853307790000000, 0.073475270000000, 1.798649770000000 ] - [ 0.096488590000000, -1.965646420000000, -0.000179960000000 ] - [ 1.745306640000000, 0.001766960000000, -3.692224300000000 ]- # 6 (O) - [ -3.853307790000000, -0.073475270000000, 1.798649770000000 ] - [ -0.096488590000000, -1.965646420000000, 0.000179960000000 ] - [ 1.745306640000000, -0.001766960000000, -3.692224300000000 ]- # 7 (O) - [ -3.853307790000000, 0.073475270000000, 1.798649770000000 ] - [ 0.096488590000000, -1.965646420000000, -0.000179960000000 ] - [ 1.745306640000000, 0.001766960000000, -3.692224300000000 ]- # 8 (O) - [ -3.853307790000000, -0.073475270000000, 1.798649770000000 ] - [ -0.096488590000000, -1.965646420000000, 0.000179960000000 ] - [ 1.745306640000000, -0.001766960000000, -3.692224300000000 ]- # 9 (O) - [ -3.853307790000000, 0.073475270000000, -1.798649770000000 ] - [ 0.096488590000000, -1.965646420000000, 0.000179960000000 ] - [ -1.745306640000000, -0.001766960000000, -3.692224300000000 ]- # 10 (O) - [ -3.853307790000000, -0.073475270000000, -1.798649770000000 ] - [ -0.096488590000000, -1.965646420000000, -0.000179960000000 ] - [ -1.745306640000000, 0.001766960000000, -3.692224300000000 ]- # 11 (O) - [ -3.853307790000000, 0.073475270000000, -1.798649770000000 ] - [ 0.096488590000000, -1.965646420000000, 0.000179960000000 ] - [ -1.745306640000000, -0.001766960000000, -3.692224300000000 ]- # 12 (O) - [ -3.853307790000000, -0.073475270000000, -1.798649770000000 ] - [ -0.096488590000000, -1.965646420000000, -0.000179960000000 ] - [ -1.745306640000000, 0.001766960000000, -3.692224300000000 ]- # 13 (Ca) - [ 2.423677680000000, 0.000000000000000, -0.185321850000000 ] - [ 0.000000000000000, 2.398764480000000, 0.000000000000000 ] - [ -0.154427020000000, 0.000000000000000, 2.469973010000000 ]- # 14 (Ca) - [ 2.423677680000000, 0.000000000000000, -0.185321850000000 ] - [ 0.000000000000000, 2.398764480000000, 0.000000000000000 ] - [ -0.154427020000000, 0.000000000000000, 2.469973010000000 ]- # 15 (Ca) - [ 2.423677680000000, 0.000000000000000, 0.185321850000000 ] - [ 0.000000000000000, 2.398764480000000, 0.000000000000000 ] - [ 0.154427020000000, 0.000000000000000, 2.469973010000000 ]- # 16 (Ca) - [ 2.423677680000000, 0.000000000000000, 0.185321850000000 ] - [ 0.000000000000000, 2.398764480000000, 0.000000000000000 ] - [ 0.154427020000000, 0.000000000000000, 2.469973010000000 ]- # 17 (Ti) - [ 7.161027410000000, -0.065836980000000, 0.529209470000000 ] - [ -0.228251830000000, 7.109149880000000, 0.750936280000000 ] - [ -0.678128580000000, -0.927664830000000, 7.004076290000000 ]- # 18 (Ti) - [ 7.161027410000000, 0.065836980000000, 0.529209470000000 ] - [ 0.228251830000000, 7.109149880000000, -0.750936280000000 ] - [ -0.678128580000000, 0.927664830000000, 7.004076290000000 ]- # 19 (Ti) - [ 7.161027410000000, -0.065836980000000, -0.529209470000000 ] - [ -0.228251830000000, 7.109149880000000, -0.750936280000000 ] - [ 0.678128580000000, 0.927664830000000, 7.004076290000000 ]- # 20 (Ti) - [ 7.161027410000000, 0.065836980000000, -0.529209470000000 ] - [ 0.228251830000000, 7.109149880000000, 0.750936280000000 ] - [ 0.678128580000000, -0.927664830000000, 7.004076290000000 ]dielectric_constant: - [ 6.544343630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.428145540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.386697750000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0630921300000000, 0.0000000000000000, -0.0074841700000000 ] - [ 0.0020561900000000, 0.0000000000000000, 0.0001695700000000 ] - [ -0.0008506900000000, 0.0000000000000000, -0.0000610200000000 ] - [ 0.0008929500000000, 0.0000000000000000, 0.0001700000000000 ] - [ 0.0019057100000000, 0.0000000000000000, -0.0008408900000000 ] - [ 0.0013410000000000, 0.0000000000000000, -0.0000461600000000 ] - [ -0.0008097100000000, 0.0000000000000000, -0.0001208000000000 ] - [ 0.0010026800000000, 0.0000000000000000, 0.0000067500000000 ] - [ 0.0025566000000000, 0.0000000000000000, 0.0028901900000000 ] - [ 0.0025334600000000, 0.0000000000000000, -0.0043577500000000 ] - [ 0.0003856100000000, 0.0000000000000000, -0.0012457900000000 ] - [ 0.0003911400000000, 0.0000000000000000, 0.0009802300000000 ] - [ 0.0003832700000000, 0.0000000000000000, 0.0007161100000000 ] - [ 0.0013432200000000, 0.0000000000000000, -0.0010545900000000 ] - [ 0.0003780900000000, 0.0000000000000000, -0.0018262900000000 ] - [ 0.0013418200000000, 0.0000000000000000, 0.0011575000000000 ] - [ 0.0061747300000000, 0.0086721300000000, -0.0099970600000000 ] - [ 0.0029991700000000, -0.0022007500000000, 0.0010859400000000 ] - [ -0.0011007300000000, 0.0001189800000000, 0.0013407500000000 ] - [ 0.0017819500000000, -0.0001063400000000, -0.0016706800000000 ] - [ 0.0026604500000000, 0.0108139800000000, -0.0037852900000000 ] - [ 0.0023277600000000, -0.0000945600000000, -0.0008489800000000 ] - [ -0.0011797300000000, 0.0000226700000000, 0.0014024900000000 ] - [ 0.0017238300000000, -0.0001538900000000, -0.0015817500000000 ] - [ 0.0026604500000000, -0.0108139800000000, -0.0037852900000000 ] - [ 0.0023277600000000, 0.0000945600000000, -0.0008489800000000 ] - [ -0.0011797300000000, -0.0000226700000000, 0.0014024900000000 ] - [ 0.0017238300000000, 0.0001538900000000, -0.0015817500000000 ] - [ 0.0061747300000000, -0.0086721300000000, -0.0099970600000000 ] - [ 0.0029991700000000, 0.0022007500000000, 0.0010859400000000 ] - [ -0.0011007300000000, -0.0001189800000000, 0.0013407500000000 ] - [ 0.0017819500000000, 0.0001063400000000, -0.0016706800000000 ] - [ -0.0003450200000000, -0.0069475100000000, 0.0072138900000000 ] - [ 0.0022707600000000, 0.0001830500000000, 0.0007071600000000 ] - [ -0.0020642600000000, 0.0002347700000000, -0.0013628700000000 ] - [ 0.0020735900000000, -0.0000417700000000, 0.0012243900000000 ] - [ 0.0019197000000000, -0.0081073200000000, 0.0047335500000000 ] - [ 0.0018686400000000, 0.0001656500000000, 0.0005676400000000 ] - [ -0.0014700800000000, -0.0001529600000000, -0.0012435200000000 ] - [ 0.0015066200000000, 0.0001444700000000, 0.0011963000000000 ] - [ 0.0019197000000000, 0.0081073200000000, 0.0047335500000000 ] - [ 0.0018686400000000, -0.0001656500000000, 0.0005676400000000 ] - [ -0.0014700800000000, 0.0001529600000000, -0.0012435200000000 ] - [ 0.0015066200000000, -0.0001444700000000, 0.0011963000000000 ] - [ -0.0003450200000000, 0.0069475100000000, 0.0072138900000000 ] - [ 0.0022707600000000, -0.0001830500000000, 0.0007071600000000 ] - [ -0.0020642600000000, -0.0002347700000000, -0.0013628700000000 ] - [ 0.0020735900000000, 0.0000417700000000, 0.0012243900000000 ] - [ 0.0035317900000000, 0.0000000000000000, 0.0012503500000000 ] - [ -0.0013490500000000, 0.0000000000000000, -0.0003243700000000 ] - [ 0.0062238500000000, 0.0000000000000000, 0.0023420200000000 ] - [ -0.0018442600000000, 0.0000000000000000, 0.0003528100000000 ] - [ 0.0034625500000000, 0.0000000000000000, 0.0000439900000000 ] - [ -0.0015092300000000, 0.0000000000000000, 0.0002886300000000 ] - [ 0.0021461200000000, 0.0000000000000000, 0.0000560800000000 ] - [ -0.0014226600000000, 0.0000000000000000, -0.0000733800000000 ] - [ 0.0068862800000000, 0.0000000000000000, -0.0000809800000000 ] - [ -0.0101751900000000, 0.0000000000000000, 0.0012711900000000 ] - [ 0.0003337100000000, 0.0000000000000000, 0.0002320300000000 ] - [ -0.0001426700000000, 0.0000000000000000, -0.0000893800000000 ] - [ -0.0013996100000000, 0.0000000000000000, -0.0002362400000000 ] - [ -0.0012011000000000, 0.0000000000000000, -0.0007773000000000 ] - [ 0.0000836200000000, 0.0000000000000000, -0.0002417100000000 ] - [ -0.0001573000000000, 0.0000000000000000, 0.0002481800000000 ] - [ 0.0192033500000000, -0.0026843400000000, 0.0006400200000000 ] - [ -0.0050463500000000, -0.0001918500000000, 0.0001638200000000 ] - [ 0.0034225100000000, 0.0001418400000000, 0.0002520300000000 ] - [ -0.0035712800000000, -0.0000609700000000, -0.0001986000000000 ] - [ 0.0192033500000000, 0.0026843400000000, 0.0006400200000000 ] - [ -0.0050463500000000, 0.0001918500000000, 0.0001638200000000 ] - [ 0.0034225100000000, -0.0001418400000000, 0.0002520300000000 ] - [ -0.0035712800000000, 0.0000609700000000, -0.0001986000000000 ] - [ -0.0022185500000000, -0.0009102400000000, -0.0037134100000000 ] - [ -0.0034409900000000, 0.0004770100000000, 0.0049603500000000 ] - [ -0.0025739600000000, -0.0011653800000000, 0.0055926800000000 ] - [ -0.0045351600000000, 0.0008674900000000, -0.0033362800000000 ] - [ -0.0022185500000000, 0.0009102400000000, -0.0037134100000000 ] - [ -0.0034409900000000, -0.0004770100000000, 0.0049603500000000 ] - [ -0.0025739600000000, 0.0011653800000000, 0.0055926800000000 ] - [ -0.0045351600000000, -0.0008674900000000, -0.0033362800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0641695600000000, 0.0000000000000000, 0.0078218400000000 ] - [ -0.0020935700000000, 0.0000000000000000, -0.0000658000000000 ] - [ 0.0008215100000000, 0.0000000000000000, 0.0001708400000000 ] - [ -0.0009265700000000, 0.0000000000000000, -0.0000625200000000 ] - [ -0.0018739600000000, 0.0000000000000000, 0.0007825900000000 ] - [ -0.0013159200000000, 0.0000000000000000, -0.0000602700000000 ] - [ 0.0008447200000000, 0.0000000000000000, 0.0000156700000000 ] - [ -0.0009728600000000, 0.0000000000000000, -0.0001130000000000 ] - [ -0.0025706400000000, 0.0000000000000000, -0.0029522700000000 ] - [ -0.0025970800000000, 0.0000000000000000, 0.0043203200000000 ] - [ -0.0004211100000000, 0.0000000000000000, 0.0011454200000000 ] - [ -0.0004165500000000, 0.0000000000000000, -0.0010871300000000 ] - [ -0.0003387000000000, 0.0000000000000000, -0.0006040100000000 ] - [ -0.0013113000000000, 0.0000000000000000, 0.0011646800000000 ] - [ -0.0003444600000000, 0.0000000000000000, 0.0019379500000000 ] - [ -0.0013126600000000, 0.0000000000000000, -0.0010514400000000 ] - [ -0.0061760500000000, -0.0085690600000000, 0.0099846300000000 ] - [ -0.0030323200000000, 0.0022300500000000, -0.0010483400000000 ] - [ 0.0010858200000000, -0.0001387300000000, -0.0012738300000000 ] - [ -0.0017952500000000, 0.0000923300000000, 0.0017485700000000 ] - [ -0.0025904300000000, -0.0109011800000000, 0.0037140200000000 ] - [ -0.0023332500000000, 0.0000698600000000, 0.0007812200000000 ] - [ 0.0011965300000000, -0.0000370800000000, -0.0014770900000000 ] - [ -0.0017149900000000, 0.0001396300000000, 0.0015106800000000 ] - [ -0.0025904300000000, 0.0109011800000000, 0.0037140200000000 ] - [ -0.0023332500000000, -0.0000698600000000, 0.0007812200000000 ] - [ 0.0011965300000000, 0.0000370800000000, -0.0014770900000000 ] - [ -0.0017149900000000, -0.0001396300000000, 0.0015106800000000 ] - [ -0.0061760500000000, 0.0085690600000000, 0.0099846300000000 ] - [ -0.0030323200000000, -0.0022300500000000, -0.0010483400000000 ] - [ 0.0010858200000000, 0.0001387300000000, -0.0012738300000000 ] - [ -0.0017952500000000, -0.0000923300000000, 0.0017485700000000 ] - [ 0.0004133800000000, 0.0069676600000000, -0.0072754700000000 ] - [ -0.0022901300000000, -0.0001912700000000, -0.0007874700000000 ] - [ 0.0020662000000000, -0.0002516800000000, 0.0012903500000000 ] - [ -0.0020896400000000, 0.0000271300000000, -0.0012954700000000 ] - [ -0.0019588200000000, 0.0080601800000000, -0.0046731900000000 ] - [ -0.0018549800000000, -0.0001883400000000, -0.0004912800000000 ] - [ 0.0014759300000000, 0.0001384300000000, 0.0013143900000000 ] - [ -0.0014918100000000, -0.0001551700000000, -0.0011201600000000 ] - [ -0.0019588200000000, -0.0080601800000000, -0.0046731900000000 ] - [ -0.0018549800000000, 0.0001883400000000, -0.0004912800000000 ] - [ 0.0014759300000000, -0.0001384300000000, 0.0013143900000000 ] - [ -0.0014918100000000, 0.0001551700000000, -0.0011201600000000 ] - [ 0.0004133800000000, -0.0069676600000000, -0.0072754700000000 ] - [ -0.0022901300000000, 0.0001912700000000, -0.0007874700000000 ] - [ 0.0020662000000000, 0.0002516800000000, 0.0012903500000000 ] - [ -0.0020896400000000, -0.0000271300000000, -0.0012954700000000 ] - [ -0.0034178200000000, 0.0000000000000000, -0.0013491400000000 ] - [ 0.0014605900000000, 0.0000000000000000, 0.0002678600000000 ] - [ -0.0061709600000000, 0.0000000000000000, -0.0024466000000000 ] - [ 0.0019582000000000, 0.0000000000000000, -0.0004226300000000 ] - [ -0.0035782200000000, 0.0000000000000000, 0.0000413800000000 ] - [ 0.0014054000000000, 0.0000000000000000, -0.0002260700000000 ] - [ -0.0022542500000000, 0.0000000000000000, -0.0000251000000000 ] - [ 0.0013177300000000, 0.0000000000000000, 0.0001435100000000 ] - [ -0.0078020700000000, 0.0000000000000000, -0.0000599600000000 ] - [ 0.0102383700000000, 0.0000000000000000, -0.0011934600000000 ] - [ -0.0002335600000000, 0.0000000000000000, -0.0001703700000000 ] - [ 0.0002537800000000, 0.0000000000000000, 0.0001531800000000 ] - [ 0.0013296100000000, 0.0000000000000000, 0.0001715700000000 ] - [ 0.0010679500000000, 0.0000000000000000, 0.0007084200000000 ] - [ -0.0001857900000000, 0.0000000000000000, 0.0001768500000000 ] - [ 0.0000474400000000, 0.0000000000000000, -0.0003148300000000 ] - [ -0.0192613500000000, 0.0030116100000000, -0.0005886000000000 ] - [ 0.0050717200000000, 0.0002076100000000, -0.0001786500000000 ] - [ -0.0034274800000000, -0.0001429900000000, -0.0002523700000000 ] - [ 0.0035755900000000, 0.0000651200000000, 0.0001969900000000 ] - [ -0.0192613500000000, -0.0030116100000000, -0.0005886000000000 ] - [ 0.0050717200000000, -0.0002076100000000, -0.0001786500000000 ] - [ -0.0034274800000000, 0.0001429900000000, -0.0002523700000000 ] - [ 0.0035755900000000, -0.0000651200000000, 0.0001969900000000 ] - [ 0.0021724800000000, 0.0009264600000000, 0.0037261500000000 ] - [ 0.0034577900000000, -0.0004708200000000, -0.0049546000000000 ] - [ 0.0025528300000000, 0.0012029500000000, -0.0055983600000000 ] - [ 0.0045597900000000, -0.0008483900000000, 0.0033391300000000 ] - [ 0.0021724800000000, -0.0009264600000000, 0.0037261500000000 ] - [ 0.0034577900000000, 0.0004708200000000, -0.0049546000000000 ] - [ 0.0025528300000000, -0.0012029500000000, -0.0055983600000000 ] - [ 0.0045597900000000, 0.0008483900000000, 0.0033391300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002825900000000, -0.1857243100000000, 0.0012074700000000 ] - [ -0.0000157500000000, -0.0015858500000000, 0.0000517500000000 ] - [ -0.0000126100000000, -0.0016839200000000, 0.0000523900000000 ] - [ -0.0000162300000000, -0.0012003400000000, 0.0000544200000000 ] - [ 0.0000256400000000, 0.0722832000000000, -0.0000820500000000 ] - [ 0.0000152500000000, 0.0014769400000000, -0.0000555000000000 ] - [ 0.0000159100000000, 0.0017010900000000, -0.0000511900000000 ] - [ 0.0000157500000000, 0.0013569200000000, -0.0000537900000000 ] - [ -0.0000566700000000, -0.0048716300000000, -0.0000794400000000 ] - [ 0.0000156300000000, -0.0048719900000000, -0.0000888000000000 ] - [ -0.0000152800000000, -0.0039485200000000, -0.0000577800000000 ] - [ -0.0000195100000000, -0.0039489700000000, -0.0000509300000000 ] - [ 0.0000102000000000, 0.0057693300000000, 0.0000503900000000 ] - [ 0.0000215000000000, 0.0052922300000000, 0.0000486500000000 ] - [ 0.0000118000000000, 0.0057704400000000, 0.0000661200000000 ] - [ 0.0000213100000000, 0.0052933100000000, 0.0000628100000000 ] - [ 0.0167319400000000, 0.0066140100000000, -0.0156428900000000 ] - [ -0.0014467200000000, -0.0004571800000000, 0.0005078600000000 ] - [ -0.0000930600000000, -0.0006460600000000, 0.0014959800000000 ] - [ -0.0010386000000000, -0.0003354500000000, 0.0014336800000000 ] - [ 0.0203242600000000, 0.0181537800000000, -0.0128917700000000 ] - [ -0.0014612500000000, 0.0002025600000000, 0.0003910400000000 ] - [ 0.0000784600000000, 0.0004504100000000, 0.0016120800000000 ] - [ -0.0009242900000000, 0.0005254600000000, 0.0012089900000000 ] - [ -0.0206581700000000, 0.0182438000000000, 0.0130514100000000 ] - [ 0.0014825500000000, 0.0002056400000000, -0.0004705400000000 ] - [ -0.0000610800000000, 0.0004612400000000, -0.0016987600000000 ] - [ 0.0009398800000000, 0.0005413700000000, -0.0012903300000000 ] - [ -0.0165845100000000, 0.0067792200000000, 0.0156133600000000 ] - [ 0.0014536400000000, -0.0003935900000000, -0.0004077400000000 ] - [ 0.0000556400000000, -0.0005908100000000, -0.0014222000000000 ] - [ 0.0010247100000000, -0.0003066900000000, -0.0013524200000000 ] - [ -0.0137483400000000, 0.0075145800000000, -0.0206566200000000 ] - [ 0.0011934400000000, -0.0002448400000000, -0.0000445800000000 ] - [ 0.0004726200000000, -0.0004810300000000, 0.0016775300000000 ] - [ 0.0011643000000000, -0.0002043500000000, 0.0008697200000000 ] - [ -0.0163003300000000, 0.0160527500000000, -0.0148859200000000 ] - [ 0.0015991200000000, 0.0001289700000000, 0.0001759300000000 ] - [ 0.0003306400000000, 0.0004205900000000, 0.0012571200000000 ] - [ 0.0011687900000000, 0.0004820100000000, 0.0009470200000000 ] - [ 0.0165688800000000, 0.0161304800000000, 0.0152410500000000 ] - [ -0.0015965400000000, 0.0001330500000000, -0.0001058900000000 ] - [ -0.0003288600000000, 0.0004298700000000, -0.0012020100000000 ] - [ -0.0011640000000000, 0.0004948500000000, -0.0008708700000000 ] - [ 0.0136042400000000, 0.0076884800000000, 0.0204268500000000 ] - [ -0.0011933200000000, -0.0002216900000000, -0.0000218900000000 ] - [ -0.0004403000000000, -0.0004090400000000, -0.0017720500000000 ] - [ -0.0011724000000000, -0.0001748500000000, -0.0009383600000000 ] - [ 0.0000632200000000, 0.0064885000000000, -0.0001324300000000 ] - [ 0.0000481900000000, 0.0011116100000000, -0.0000373300000000 ] - [ 0.0000770600000000, 0.0096495300000000, 0.0001007700000000 ] - [ 0.0000491700000000, 0.0010953800000000, -0.0000289200000000 ] - [ -0.0000441000000000, -0.0064076100000000, 0.0000059200000000 ] - [ -0.0000526800000000, -0.0011978500000000, 0.0000352400000000 ] - [ -0.0000478000000000, -0.0040875000000000, 0.0000524800000000 ] - [ -0.0000540400000000, -0.0009608000000000, 0.0000321100000000 ] - [ -0.0000910200000000, 0.0109474000000000, -0.0000185500000000 ] - [ 0.0001508100000000, 0.0059356800000000, 0.0000036400000000 ] - [ 0.0000446300000000, 0.0012626900000000, 0.0000390300000000 ] - [ 0.0000563500000000, 0.0009965700000000, 0.0000405100000000 ] - [ -0.0000750200000000, -0.0055390000000000, -0.0000293800000000 ] - [ -0.0000318400000000, -0.0050358900000000, -0.0000226200000000 ] - [ -0.0000472200000000, -0.0011050700000000, -0.0000316000000000 ] - [ -0.0000547200000000, -0.0010366100000000, -0.0000333500000000 ] - [ 0.0014664600000000, -0.0024478200000000, -0.0048088800000000 ] - [ -0.0000774900000000, 0.0000696500000000, -0.0002846000000000 ] - [ 0.0003226900000000, -0.0000523300000000, 0.0002120100000000 ] - [ -0.0000657700000000, -0.0000592800000000, 0.0000653400000000 ] - [ -0.0011368000000000, 0.0023951300000000, 0.0035858300000000 ] - [ 0.0000575200000000, 0.0000909800000000, 0.0002917700000000 ] - [ -0.0003145000000000, -0.0000223500000000, -0.0001726500000000 ] - [ 0.0000629000000000, -0.0000626400000000, -0.0000615500000000 ] - [ -0.0092824300000000, -0.0019843100000000, -0.0063257200000000 ] - [ 0.0060914300000000, -0.0016219700000000, -0.0083292000000000 ] - [ -0.0077568900000000, 0.0018167300000000, 0.0110998200000000 ] - [ 0.0102669300000000, 0.0015266300000000, 0.0072958000000000 ] - [ 0.0093218800000000, -0.0019869300000000, 0.0063272600000000 ] - [ -0.0061119600000000, -0.0016278700000000, 0.0083627400000000 ] - [ 0.0077792800000000, 0.0019289400000000, -0.0111863600000000 ] - [ -0.0103299200000000, 0.0016249500000000, -0.0073564500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0078059800000000, 0.0000000000000000, -0.0856236200000000 ] - [ 0.0001007700000000, 0.0000000000000000, -0.0008252500000000 ] - [ -0.0001354700000000, 0.0000000000000000, 0.0028133300000000 ] - [ 0.0001028300000000, 0.0000000000000000, 0.0010086800000000 ] - [ -0.0008039900000000, 0.0000000000000000, 0.0033382400000000 ] - [ 0.0000230900000000, 0.0000000000000000, -0.0008667800000000 ] - [ -0.0000478900000000, 0.0000000000000000, 0.0012152200000000 ] - [ 0.0000766900000000, 0.0000000000000000, 0.0008560300000000 ] - [ 0.0043493600000000, 0.0000000000000000, 0.0006658300000000 ] - [ -0.0029510600000000, 0.0000000000000000, 0.0006710400000000 ] - [ -0.0010465000000000, 0.0000000000000000, 0.0015352400000000 ] - [ 0.0011790300000000, 0.0000000000000000, 0.0015349000000000 ] - [ 0.0018944200000000, 0.0000000000000000, 0.0007101900000000 ] - [ -0.0010909000000000, 0.0000000000000000, 0.0008793800000000 ] - [ -0.0006413900000000, 0.0000000000000000, 0.0006972400000000 ] - [ 0.0011255300000000, 0.0000000000000000, 0.0008741100000000 ] - [ -0.0090729100000000, -0.0066800300000000, 0.0046384000000000 ] - [ 0.0016747500000000, -0.0002079300000000, -0.0013252600000000 ] - [ 0.0007679000000000, 0.0019676100000000, 0.0025038300000000 ] - [ -0.0011729900000000, 0.0000541100000000, 0.0015350400000000 ] - [ -0.0027928800000000, -0.0062913300000000, -0.0032524700000000 ] - [ 0.0012926300000000, -0.0001634400000000, -0.0018432800000000 ] - [ -0.0012292300000000, -0.0001340600000000, 0.0030406900000000 ] - [ -0.0009967200000000, 0.0001339700000000, 0.0017958900000000 ] - [ -0.0027928800000000, 0.0062913300000000, -0.0032524700000000 ] - [ 0.0012926300000000, 0.0001634400000000, -0.0018432800000000 ] - [ -0.0012292300000000, 0.0001340600000000, 0.0030406900000000 ] - [ -0.0009967200000000, -0.0001339700000000, 0.0017958900000000 ] - [ -0.0090729100000000, 0.0066800300000000, 0.0046384000000000 ] - [ 0.0016747500000000, 0.0002079300000000, -0.0013252600000000 ] - [ 0.0007679000000000, -0.0019676100000000, 0.0025038300000000 ] - [ -0.0011729900000000, -0.0000541100000000, 0.0015350400000000 ] - [ 0.0097474400000000, -0.0110255200000000, 0.0115086500000000 ] - [ -0.0010465200000000, -0.0000351900000000, -0.0010012800000000 ] - [ -0.0016909400000000, 0.0024772700000000, 0.0029450700000000 ] - [ 0.0015886400000000, 0.0001678600000000, 0.0015495200000000 ] - [ 0.0040765600000000, -0.0081919000000000, -0.0018054500000000 ] - [ -0.0011657100000000, -0.0000427300000000, -0.0012935700000000 ] - [ 0.0006773900000000, -0.0000721300000000, 0.0026168200000000 ] - [ 0.0017867900000000, 0.0001704700000000, 0.0020945100000000 ] - [ 0.0040765600000000, 0.0081919000000000, -0.0018054500000000 ] - [ -0.0011657100000000, 0.0000427300000000, -0.0012935700000000 ] - [ 0.0006773900000000, 0.0000721300000000, 0.0026168200000000 ] - [ 0.0017867900000000, -0.0001704700000000, 0.0020945100000000 ] - [ 0.0097474400000000, 0.0110255200000000, 0.0115086500000000 ] - [ -0.0010465200000000, 0.0000351900000000, -0.0010012800000000 ] - [ -0.0016909400000000, -0.0024772700000000, 0.0029450700000000 ] - [ 0.0015886400000000, -0.0001678600000000, 0.0015495200000000 ] - [ 0.0018647500000000, 0.0000000000000000, -0.0101006200000000 ] - [ -0.0002627000000000, 0.0000000000000000, -0.0001008400000000 ] - [ 0.0033733900000000, 0.0000000000000000, 0.0196697200000000 ] - [ 0.0000334400000000, 0.0000000000000000, 0.0000709800000000 ] - [ 0.0002867200000000, 0.0000000000000000, -0.0001121800000000 ] - [ -0.0002818900000000, 0.0000000000000000, 0.0000915400000000 ] - [ 0.0008380300000000, 0.0000000000000000, -0.0022926100000000 ] - [ -0.0001034800000000, 0.0000000000000000, 0.0000585800000000 ] - [ 0.0027032200000000, 0.0000000000000000, 0.0070919400000000 ] - [ 0.0003696100000000, 0.0000000000000000, 0.0039173900000000 ] - [ 0.0005703700000000, 0.0000000000000000, -0.0018586700000000 ] - [ -0.0006159500000000, 0.0000000000000000, -0.0017791900000000 ] - [ 0.0008341400000000, 0.0000000000000000, 0.0032619900000000 ] - [ -0.0003805100000000, 0.0000000000000000, 0.0022501000000000 ] - [ -0.0004311200000000, 0.0000000000000000, -0.0016264900000000 ] - [ 0.0001351300000000, 0.0000000000000000, -0.0014452900000000 ] - [ 0.0003014300000000, 0.0130474500000000, 0.0213315100000000 ] - [ -0.0006528500000000, -0.0006548300000000, 0.0032699500000000 ] - [ 0.0007857500000000, 0.0013417300000000, -0.0061032600000000 ] - [ -0.0000457200000000, 0.0005519800000000, -0.0035244400000000 ] - [ 0.0003014300000000, -0.0130474500000000, 0.0213315100000000 ] - [ -0.0006528500000000, 0.0006548300000000, 0.0032699500000000 ] - [ 0.0007857500000000, -0.0013417300000000, -0.0061032600000000 ] - [ -0.0000457200000000, -0.0005519800000000, -0.0035244400000000 ] - [ -0.0061964800000000, -0.0008049500000000, -0.0049198600000000 ] - [ 0.0029964000000000, -0.0006315800000000, -0.0046351500000000 ] - [ 0.0035433400000000, 0.0014766300000000, -0.0013489100000000 ] - [ -0.0048069400000000, 0.0017415400000000, -0.0010669900000000 ] - [ -0.0061964800000000, 0.0008049500000000, -0.0049198600000000 ] - [ 0.0029964000000000, 0.0006315800000000, -0.0046351500000000 ] - [ 0.0035433400000000, -0.0014766300000000, -0.0013489100000000 ] - [ -0.0048069400000000, -0.0017415400000000, -0.0010669900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0075049300000000, 0.0000000000000000, 0.0840737900000000 ] - [ -0.0001309200000000, 0.0000000000000000, 0.0009284200000000 ] - [ 0.0001003200000000, 0.0000000000000000, -0.0026925400000000 ] - [ -0.0001319700000000, 0.0000000000000000, -0.0009004400000000 ] - [ 0.0008160800000000, 0.0000000000000000, -0.0034340300000000 ] - [ 0.0000090200000000, 0.0000000000000000, 0.0007586200000000 ] - [ 0.0000811300000000, 0.0000000000000000, -0.0013277900000000 ] - [ -0.0000446500000000, 0.0000000000000000, -0.0009658900000000 ] - [ -0.0043284000000000, 0.0000000000000000, -0.0007807800000000 ] - [ 0.0028893800000000, 0.0000000000000000, -0.0007813300000000 ] - [ 0.0010218900000000, 0.0000000000000000, -0.0016304600000000 ] - [ -0.0012126700000000, 0.0000000000000000, -0.0016343100000000 ] - [ -0.0018743700000000, 0.0000000000000000, -0.0005999600000000 ] - [ 0.0011182900000000, 0.0000000000000000, -0.0007667500000000 ] - [ 0.0006772800000000, 0.0000000000000000, -0.0006124600000000 ] - [ -0.0010936200000000, 0.0000000000000000, -0.0007715900000000 ] - [ 0.0090973400000000, 0.0067299300000000, -0.0045299000000000 ] - [ -0.0016804700000000, 0.0001832100000000, 0.0014104700000000 ] - [ -0.0007459700000000, -0.0019438200000000, -0.0024154300000000 ] - [ 0.0011653400000000, -0.0000697500000000, -0.0014709300000000 ] - [ 0.0028736900000000, 0.0063226000000000, 0.0030871000000000 ] - [ -0.0012805600000000, 0.0001431100000000, 0.0017566000000000 ] - [ 0.0012308600000000, 0.0001174500000000, -0.0031006000000000 ] - [ 0.0010048900000000, -0.0001463300000000, -0.0018582200000000 ] - [ 0.0028736900000000, -0.0063226000000000, 0.0030871000000000 ] - [ -0.0012805600000000, -0.0001431100000000, 0.0017566000000000 ] - [ 0.0012308600000000, -0.0001174500000000, -0.0031006000000000 ] - [ 0.0010048900000000, 0.0001463300000000, -0.0018582200000000 ] - [ 0.0090973400000000, -0.0067299300000000, -0.0045299000000000 ] - [ -0.0016804700000000, -0.0001832100000000, 0.0014104700000000 ] - [ -0.0007459700000000, 0.0019438200000000, -0.0024154300000000 ] - [ 0.0011653400000000, 0.0000697500000000, -0.0014709300000000 ] - [ -0.0098705900000000, 0.0111842300000000, -0.0116879800000000 ] - [ 0.0010342200000000, 0.0000210000000000, 0.0009311000000000 ] - [ 0.0016355500000000, -0.0024487900000000, -0.0030116400000000 ] - [ -0.0015931500000000, -0.0001836600000000, -0.0016224800000000 ] - [ -0.0040823900000000, 0.0081470900000000, 0.0017982300000000 ] - [ 0.0011788800000000, 0.0000233400000000, 0.0013622100000000 ] - [ -0.0006559000000000, 0.0000552200000000, -0.0025225900000000 ] - [ -0.0017825300000000, -0.0001868500000000, -0.0020203400000000 ] - [ -0.0040823900000000, -0.0081470900000000, 0.0017982300000000 ] - [ 0.0011788800000000, -0.0000233400000000, 0.0013622100000000 ] - [ -0.0006559000000000, -0.0000552200000000, -0.0025225900000000 ] - [ -0.0017825300000000, 0.0001868500000000, -0.0020203400000000 ] - [ -0.0098705900000000, -0.0111842300000000, -0.0116879800000000 ] - [ 0.0010342200000000, -0.0000210000000000, 0.0009311000000000 ] - [ 0.0016355500000000, 0.0024487900000000, -0.0030116400000000 ] - [ -0.0015931500000000, 0.0001836600000000, -0.0016224800000000 ] - [ -0.0017684900000000, 0.0000000000000000, 0.0100472500000000 ] - [ 0.0003692600000000, 0.0000000000000000, 0.0000299900000000 ] - [ -0.0029806400000000, 0.0000000000000000, -0.0181380700000000 ] - [ 0.0000661400000000, 0.0000000000000000, -0.0001318200000000 ] - [ -0.0003890200000000, 0.0000000000000000, 0.0002172100000000 ] - [ 0.0001716100000000, 0.0000000000000000, -0.0000239100000000 ] - [ -0.0009563300000000, 0.0000000000000000, 0.0023213400000000 ] - [ 0.0000005500000000, 0.0000000000000000, 0.0000015500000000 ] - [ -0.0026687400000000, 0.0000000000000000, -0.0070006400000000 ] - [ -0.0002190700000000, 0.0000000000000000, -0.0038415100000000 ] - [ -0.0004523500000000, 0.0000000000000000, 0.0019159700000000 ] - [ 0.0007081000000000, 0.0000000000000000, 0.0018274900000000 ] - [ -0.0009090200000000, 0.0000000000000000, -0.0033200400000000 ] - [ 0.0002485500000000, 0.0000000000000000, -0.0023294400000000 ] - [ 0.0003175400000000, 0.0000000000000000, 0.0015533300000000 ] - [ -0.0002348800000000, 0.0000000000000000, 0.0013836800000000 ] - [ -0.0002700200000000, -0.0130653300000000, -0.0211518000000000 ] - [ 0.0006439200000000, 0.0006557700000000, -0.0032717000000000 ] - [ -0.0007796600000000, -0.0013065000000000, 0.0060621200000000 ] - [ 0.0000429600000000, -0.0005460300000000, 0.0035250500000000 ] - [ -0.0002700200000000, 0.0130653300000000, -0.0211518000000000 ] - [ 0.0006439200000000, -0.0006557700000000, -0.0032717000000000 ] - [ -0.0007796600000000, 0.0013065000000000, 0.0060621200000000 ] - [ 0.0000429600000000, 0.0005460300000000, 0.0035250500000000 ] - [ 0.0062172300000000, 0.0008031900000000, 0.0049111600000000 ] - [ -0.0029873000000000, 0.0006327300000000, 0.0046004100000000 ] - [ -0.0035437600000000, -0.0014355600000000, 0.0014233400000000 ] - [ 0.0047949300000000, -0.0016989100000000, 0.0011083800000000 ] - [ 0.0062172300000000, -0.0008031900000000, 0.0049111600000000 ] - [ -0.0029873000000000, -0.0006327300000000, 0.0046004100000000 ] - [ -0.0035437600000000, 0.0014355600000000, 0.0014233400000000 ] - [ 0.0047949300000000, 0.0016989100000000, 0.0011083800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0061704900000000, 0.0165616700000000, -0.0089987000000000 ] - [ 0.0029916200000000, -0.0014599800000000, 0.0017257600000000 ] - [ -0.0010982900000000, -0.0000714600000000, 0.0008161100000000 ] - [ 0.0017676400000000, -0.0010375200000000, -0.0011218700000000 ] - [ 0.0026810500000000, -0.0204089900000000, -0.0028895600000000 ] - [ 0.0023384200000000, 0.0014815700000000, 0.0012375600000000 ] - [ -0.0011648900000000, -0.0000748500000000, -0.0012689500000000 ] - [ 0.0017272100000000, 0.0009372300000000, -0.0010471800000000 ] - [ -0.0020779800000000, 0.0004542400000000, 0.0016094000000000 ] - [ 0.0020654800000000, 0.0011603800000000, -0.0016337100000000 ] - [ -0.0004395800000000, -0.0136658600000000, -0.0098347300000000 ] - [ 0.0022656700000000, 0.0011827300000000, 0.0009863500000000 ] - [ 0.0018740500000000, -0.0015849600000000, 0.0012138400000000 ] - [ 0.0019094400000000, 0.0164373600000000, -0.0040210200000000 ] - [ 0.0015126300000000, -0.0011604900000000, -0.0017308300000000 ] - [ -0.0014585300000000, -0.0003275000000000, -0.0006165000000000 ] - [ -0.1327728700000000, 0.0116329400000000, 0.0594748300000000 ] - [ 0.0094843800000000, -0.0000837700000000, -0.0018232100000000 ] - [ -0.0017399300000000, 0.0002217600000000, -0.0014763800000000 ] - [ 0.0052916200000000, -0.0000282900000000, -0.0045068800000000 ] - [ 0.0035162600000000, -0.0000907300000000, -0.0030845000000000 ] - [ 0.0000993800000000, -0.0006910700000000, 0.0020651900000000 ] - [ -0.0003795300000000, -0.0000934800000000, 0.0007816700000000 ] - [ 0.0024738200000000, 0.0004613500000000, -0.0029915400000000 ] - [ 0.0222120900000000, -0.0027866500000000, -0.0168151700000000 ] - [ 0.0003594700000000, 0.0008501200000000, 0.0053458700000000 ] - [ -0.0007030800000000, -0.0004240000000000, 0.0024795300000000 ] - [ 0.0158058100000000, 0.0019782400000000, -0.0173697300000000 ] - [ -0.0085193300000000, -0.0008568100000000, 0.0050392500000000 ] - [ 0.0031885800000000, 0.0001349600000000, -0.0006688100000000 ] - [ -0.0013850700000000, -0.0000764300000000, -0.0005211400000000 ] - [ 0.0026135400000000, 0.0000213100000000, -0.0021019700000000 ] - [ 0.0303814600000000, 0.0003822100000000, 0.0123417700000000 ] - [ 0.0308434200000000, 0.0004848700000000, 0.0028435300000000 ] - [ -0.0009951200000000, 0.0000498400000000, -0.0030413800000000 ] - [ -0.0010165200000000, -0.0000624100000000, -0.0021679400000000 ] - [ -0.0042224500000000, 0.0000506000000000, -0.0025619700000000 ] - [ 0.0028734100000000, -0.0001777000000000, 0.0017371500000000 ] - [ -0.0042284400000000, -0.0000687900000000, -0.0017800300000000 ] - [ 0.0028689600000000, 0.0002569300000000, 0.0010189600000000 ] - [ -0.0100209600000000, -0.0020423700000000, -0.0121229300000000 ] - [ 0.0060569800000000, 0.0004288500000000, 0.0033732700000000 ] - [ -0.0100605000000000, 0.0000917900000000, -0.0021791800000000 ] - [ 0.0060439400000000, -0.0004196300000000, 0.0021633800000000 ] - [ 0.0022180300000000, 0.0007803900000000, 0.0024422800000000 ] - [ 0.0021941300000000, -0.0009153700000000, 0.0013794500000000 ] - [ -0.0005101800000000, 0.0002211300000000, -0.0015653500000000 ] - [ -0.0005230100000000, -0.0002063500000000, -0.0010622500000000 ] - [ 0.0076885500000000, -0.0036863700000000, -0.0058135500000000 ] - [ -0.0040682400000000, 0.0021255300000000, 0.0011369700000000 ] - [ 0.0015211500000000, -0.0009224200000000, 0.0034677700000000 ] - [ -0.0011560600000000, 0.0000584900000000, -0.0004311100000000 ] - [ 0.0005782900000000, 0.0014880700000000, 0.0031705700000000 ] - [ -0.0008114500000000, -0.0001874500000000, -0.0001554300000000 ] - [ 0.0013972000000000, 0.0030762900000000, -0.0055563400000000 ] - [ -0.0040811500000000, -0.0020603000000000, 0.0008105800000000 ] - [ -0.0048434300000000, -0.0020905000000000, -0.0002648300000000 ] - [ 0.0117205100000000, -0.0031087100000000, 0.0000173400000000 ] - [ -0.0006287900000000, -0.0002071400000000, -0.0000236400000000 ] - [ 0.0010176300000000, 0.0006167600000000, 0.0031515600000000 ] - [ 0.0061856500000000, -0.0039915300000000, -0.0059054300000000 ] - [ -0.0044304700000000, 0.0016061500000000, -0.0010170800000000 ] - [ 0.0018669300000000, -0.0010036400000000, 0.0025667400000000 ] - [ -0.0010630900000000, 0.0001207400000000, 0.0001865700000000 ] - [ 0.0052483800000000, -0.0004985100000000, -0.0018935000000000 ] - [ -0.0048361200000000, 0.0011464700000000, -0.0022557100000000 ] - [ 0.0031975300000000, -0.0007053200000000, 0.0019625900000000 ] - [ -0.0044870000000000, -0.0003476200000000, 0.0024079200000000 ] - [ 0.0184676000000000, 0.0014853900000000, -0.0007801700000000 ] - [ -0.0151762400000000, -0.0029904100000000, -0.0123724800000000 ] - [ 0.0052703700000000, 0.0010757500000000, 0.0037687400000000 ] - [ -0.0105803700000000, 0.0015191200000000, 0.0063285400000000 ] - [ -0.0046914700000000, -0.0002230100000000, -0.0021492400000000 ] - [ 0.0044465100000000, 0.0002039100000000, -0.0017602200000000 ] - [ -0.0043207500000000, 0.0004706000000000, 0.0035212100000000 ] - [ 0.0044218000000000, 0.0008529400000000, 0.0004715300000000 ] - [ -0.0154815000000000, 0.0022362100000000, -0.0083703900000000 ] - [ 0.0153644200000000, -0.0003790400000000, 0.0045952900000000 ] - [ -0.0100486800000000, -0.0016321700000000, 0.0101780800000000 ] - [ 0.0097995300000000, -0.0014952800000000, 0.0019353900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0061806100000000, -0.0167550500000000, 0.0091759600000000 ] - [ -0.0030413200000000, 0.0014392600000000, -0.0016254000000000 ] - [ 0.0010847600000000, 0.0000778100000000, -0.0006902900000000 ] - [ -0.0018089100000000, 0.0010294300000000, 0.0012223400000000 ] - [ -0.0025678300000000, 0.0205737200000000, 0.0027706800000000 ] - [ -0.0023244500000000, -0.0014629400000000, -0.0013412400000000 ] - [ 0.0012118000000000, 0.0000641300000000, 0.0011861700000000 ] - [ -0.0017099600000000, -0.0009303900000000, 0.0009477300000000 ] - [ 0.0020492800000000, -0.0004564200000000, -0.0017218500000000 ] - [ -0.0021011600000000, -0.0011784100000000, 0.0015446300000000 ] - [ 0.0003167500000000, 0.0136851400000000, 0.0097767500000000 ] - [ -0.0022990100000000, -0.0012066700000000, -0.0010947300000000 ] - [ -0.0018453200000000, 0.0016112500000000, -0.0011228600000000 ] - [ -0.0019668800000000, -0.0164311200000000, 0.0041419600000000 ] - [ -0.0014844000000000, 0.0011745200000000, 0.0018402300000000 ] - [ 0.0014853800000000, 0.0003320800000000, 0.0007207800000000 ] - [ 0.1342297600000000, -0.0120399800000000, -0.0600482900000000 ] - [ -0.0095275200000000, 0.0000687300000000, 0.0018954500000000 ] - [ 0.0017247900000000, -0.0002285100000000, 0.0015758000000000 ] - [ -0.0053211900000000, 0.0000110200000000, 0.0045965800000000 ] - [ -0.0035059900000000, 0.0000815800000000, 0.0030199500000000 ] - [ -0.0001126300000000, 0.0006650300000000, -0.0021436900000000 ] - [ 0.0004131500000000, 0.0000834100000000, -0.0008634800000000 ] - [ -0.0024847500000000, -0.0004667900000000, 0.0029470800000000 ] - [ -0.0224534000000000, 0.0028243200000000, 0.0168742500000000 ] - [ -0.0003731900000000, -0.0008316800000000, -0.0054025800000000 ] - [ 0.0007641400000000, 0.0004385700000000, -0.0025944900000000 ] - [ -0.0157389000000000, -0.0019744900000000, 0.0173287200000000 ] - [ 0.0085406300000000, 0.0009241700000000, -0.0049938300000000 ] - [ -0.0032132400000000, -0.0001239600000000, 0.0007377800000000 ] - [ 0.0013761100000000, 0.0000881600000000, 0.0006001600000000 ] - [ -0.0026401100000000, -0.0000098600000000, 0.0021843700000000 ] - [ -0.0309190900000000, -0.0004213000000000, -0.0126393900000000 ] - [ -0.0304579000000000, -0.0004884200000000, -0.0029291400000000 ] - [ 0.0010157100000000, -0.0000630700000000, 0.0030125600000000 ] - [ 0.0009924200000000, 0.0000486900000000, 0.0021041900000000 ] - [ 0.0042606300000000, -0.0000621800000000, 0.0026366200000000 ] - [ -0.0028673700000000, 0.0001655300000000, -0.0016657000000000 ] - [ 0.0042550500000000, 0.0000599100000000, 0.0018666200000000 ] - [ -0.0028719900000000, -0.0002667000000000, -0.0009546600000000 ] - [ 0.0101614100000000, 0.0020481000000000, 0.0121645600000000 ] - [ -0.0060547800000000, -0.0004152800000000, -0.0032932700000000 ] - [ 0.0101206900000000, -0.0001170400000000, 0.0024572800000000 ] - [ -0.0060717000000000, 0.0004345200000000, -0.0021127500000000 ] - [ -0.0022134900000000, -0.0007606600000000, -0.0025264400000000 ] - [ -0.0022386300000000, 0.0009258700000000, -0.0014690900000000 ] - [ 0.0005131900000000, -0.0002093000000000, 0.0015114500000000 ] - [ 0.0004996900000000, 0.0002188100000000, 0.0009945200000000 ] - [ -0.0078114600000000, 0.0035024700000000, 0.0055889900000000 ] - [ 0.0041910500000000, -0.0021085500000000, -0.0011949200000000 ] - [ -0.0014328000000000, 0.0009226700000000, -0.0035510500000000 ] - [ 0.0012710100000000, -0.0000546300000000, 0.0003604900000000 ] - [ -0.0006975300000000, -0.0014959000000000, -0.0031204600000000 ] - [ 0.0007159100000000, 0.0001826700000000, 0.0002190700000000 ] - [ -0.0015765800000000, -0.0030449700000000, 0.0056289900000000 ] - [ 0.0040009300000000, 0.0020448800000000, -0.0007364500000000 ] - [ 0.0049622200000000, 0.0021211800000000, 0.0003257200000000 ] - [ -0.0112990600000000, 0.0026689500000000, 0.0003652500000000 ] - [ 0.0007268200000000, 0.0002111000000000, 0.0000935100000000 ] - [ -0.0009064300000000, -0.0006194700000000, -0.0031035600000000 ] - [ -0.0062070700000000, 0.0041395700000000, 0.0059463200000000 ] - [ 0.0043369900000000, -0.0016308000000000, 0.0009530000000000 ] - [ -0.0019609800000000, 0.0010133300000000, -0.0026498000000000 ] - [ 0.0009557600000000, -0.0001248900000000, -0.0002519200000000 ] - [ -0.0053064800000000, 0.0005169600000000, 0.0019344200000000 ] - [ 0.0048746800000000, -0.0011514800000000, 0.0022568000000000 ] - [ -0.0032253200000000, 0.0007057200000000, -0.0019770000000000 ] - [ 0.0045206500000000, 0.0003628300000000, -0.0024152100000000 ] - [ -0.0206844400000000, -0.0009684700000000, 0.0027075400000000 ] - [ 0.0151933200000000, 0.0029759100000000, 0.0122814100000000 ] - [ -0.0053784400000000, -0.0010863800000000, -0.0038564100000000 ] - [ 0.0106327900000000, -0.0015359400000000, -0.0063255600000000 ] - [ 0.0046851700000000, 0.0002316200000000, 0.0021595900000000 ] - [ -0.0044177300000000, -0.0002219700000000, 0.0017480900000000 ] - [ 0.0043210900000000, -0.0004713500000000, -0.0035409300000000 ] - [ -0.0044273000000000, -0.0008581800000000, -0.0004741800000000 ] - [ 0.0155872200000000, -0.0022780000000000, 0.0084942600000000 ] - [ -0.0145560000000000, 0.0007272100000000, -0.0062451900000000 ] - [ 0.0100826800000000, 0.0016457800000000, -0.0102697000000000 ] - [ -0.0097903100000000, 0.0015046000000000, -0.0019530700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0085718700000000, 0.0067115700000000, -0.0066294900000000 ] - [ -0.0022110700000000, -0.0004124400000000, -0.0001490000000000 ] - [ 0.0001164700000000, -0.0006110000000000, 0.0019994300000000 ] - [ -0.0001104100000000, -0.0003099000000000, 0.0001116300000000 ] - [ -0.0109512300000000, 0.0182950500000000, 0.0063144500000000 ] - [ 0.0000975200000000, 0.0001928000000000, 0.0001032900000000 ] - [ -0.0000143600000000, 0.0004471400000000, 0.0000784200000000 ] - [ 0.0001598400000000, 0.0005220900000000, -0.0001870900000000 ] - [ 0.0002284100000000, -0.0004385700000000, -0.0025004800000000 ] - [ -0.0000463200000000, -0.0001817800000000, -0.0002239700000000 ] - [ -0.0069390900000000, 0.0076154400000000, 0.0110094100000000 ] - [ 0.0001716900000000, -0.0002287700000000, -0.0000155900000000 ] - [ -0.0001662700000000, 0.0001236400000000, 0.0000165100000000 ] - [ 0.0081826900000000, 0.0161722500000000, -0.0081980100000000 ] - [ -0.0001367200000000, 0.0004801700000000, 0.0002253200000000 ] - [ 0.0001568900000000, 0.0004189900000000, -0.0000137100000000 ] - [ 0.0116396400000000, -0.0673331700000000, 0.0071409600000000 ] - [ -0.0000863200000000, -0.0002021000000000, 0.0001698400000000 ] - [ 0.0002143200000000, -0.0006003400000000, -0.0000833400000000 ] - [ -0.0000314700000000, -0.0000178000000000, 0.0000647000000000 ] - [ 0.0000767400000000, 0.0021668800000000, 0.0001946800000000 ] - [ 0.0006960900000000, 0.0024391300000000, -0.0000677400000000 ] - [ 0.0000958800000000, 0.0003051900000000, 0.0000123100000000 ] - [ -0.0004393900000000, 0.0022001200000000, -0.0000631800000000 ] - [ -0.0027457600000000, 0.0016964700000000, 0.0016429400000000 ] - [ 0.0008542000000000, -0.0015419100000000, -0.0000518800000000 ] - [ -0.0004206300000000, -0.0002065800000000, -0.0000058800000000 ] - [ 0.0019447400000000, 0.0017791800000000, -0.0026811300000000 ] - [ 0.0008754800000000, 0.0084217200000000, 0.0002843200000000 ] - [ -0.0001356300000000, 0.0001816500000000, 0.0001856900000000 ] - [ 0.0000725500000000, 0.0003187700000000, 0.0000423000000000 ] - [ -0.0000239800000000, 0.0001647200000000, 0.0000302800000000 ] - [ 0.0005288000000000, -0.0039413400000000, -0.0008119800000000 ] - [ 0.0003367200000000, -0.0039350600000000, 0.0010184500000000 ] - [ -0.0000658900000000, -0.0003489900000000, -0.0000084200000000 ] - [ 0.0000491600000000, -0.0003487300000000, -0.0000721100000000 ] - [ 0.0000768900000000, 0.0014253500000000, 0.0002963000000000 ] - [ -0.0002469700000000, 0.0001549500000000, -0.0002504900000000 ] - [ -0.0000551200000000, 0.0014203600000000, 0.0003305000000000 ] - [ 0.0001818800000000, 0.0001573800000000, 0.0001450900000000 ] - [ 0.0001088800000000, -0.0024212500000000, 0.0056154900000000 ] - [ -0.0004136600000000, -0.0001869100000000, -0.0001489900000000 ] - [ -0.0020235400000000, -0.0024195400000000, -0.0056293300000000 ] - [ 0.0004279900000000, -0.0001905100000000, 0.0001984600000000 ] - [ 0.0008990000000000, 0.0018404100000000, -0.0006176300000000 ] - [ -0.0007701300000000, 0.0018367900000000, 0.0006135100000000 ] - [ 0.0002019100000000, 0.0001721400000000, 0.0001248200000000 ] - [ -0.0002226300000000, 0.0001723500000000, -0.0001718300000000 ] - [ -0.0035304400000000, 0.0000852000000000, -0.0045262600000000 ] - [ 0.0006219900000000, 0.0003052600000000, -0.0002561100000000 ] - [ 0.0000349200000000, 0.0005327500000000, 0.0008800700000000 ] - [ 0.0002384000000000, 0.0001446600000000, 0.0003201300000000 ] - [ 0.0001179600000000, -0.0005472500000000, -0.0008557900000000 ] - [ -0.0000042900000000, -0.0001672800000000, 0.0001386100000000 ] - [ 0.0029637600000000, -0.0026636400000000, 0.0029267600000000 ] - [ -0.0012685700000000, -0.0001628000000000, -0.0000563900000000 ] - [ -0.0007205600000000, 0.0004228100000000, -0.0000553500000000 ] - [ -0.0038117400000000, 0.0091431200000000, -0.0024448800000000 ] - [ -0.0001539300000000, 0.0001678000000000, -0.0000991400000000 ] - [ 0.0002629000000000, 0.0006604600000000, -0.0007818300000000 ] - [ -0.0042666900000000, -0.0035944200000000, -0.0051937800000000 ] - [ 0.0007824300000000, -0.0002365000000000, 0.0001856900000000 ] - [ 0.0001495600000000, -0.0006237500000000, 0.0006529200000000 ] - [ -0.0000962900000000, -0.0001508200000000, -0.0000882000000000 ] - [ -0.0018117000000000, -0.0148025000000000, -0.0004836300000000 ] - [ 0.0007099300000000, -0.0014942200000000, 0.0003792100000000 ] - [ -0.0003291400000000, -0.0009161300000000, -0.0005148800000000 ] - [ 0.0002536800000000, -0.0003403300000000, -0.0000689200000000 ] - [ -0.0051368100000000, 0.0163100200000000, 0.0061446300000000 ] - [ -0.0000040600000000, 0.0015627400000000, 0.0000352500000000 ] - [ 0.0012421000000000, 0.0012889100000000, 0.0009675800000000 ] - [ -0.0011566600000000, 0.0005107900000000, 0.0008422200000000 ] - [ -0.0005207000000000, -0.0004702200000000, -0.0004621000000000 ] - [ 0.0025958600000000, -0.0147984300000000, 0.0000846400000000 ] - [ 0.0000729500000000, -0.0004035200000000, 0.0001196700000000 ] - [ -0.0001009800000000, -0.0014689100000000, 0.0003243400000000 ] - [ -0.0001631500000000, 0.0004567000000000, -0.0003750200000000 ] - [ 0.0051518800000000, 0.0169184300000000, -0.0054414900000000 ] - [ 0.0010111800000000, 0.0005218100000000, -0.0010376200000000 ] - [ -0.0018434500000000, 0.0018532600000000, -0.0006481900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0086672800000000, -0.0066800400000000, 0.0067799900000000 ] - [ 0.0022178800000000, 0.0004360200000000, 0.0002408000000000 ] - [ -0.0001423700000000, 0.0006260400000000, -0.0019187700000000 ] - [ 0.0000863700000000, 0.0003285900000000, -0.0000148300000000 ] - [ 0.0107668900000000, -0.0181078100000000, -0.0062991100000000 ] - [ -0.0000683100000000, -0.0002129400000000, -0.0002013800000000 ] - [ 0.0000443100000000, -0.0004626600000000, -0.0001717100000000 ] - [ -0.0001359400000000, -0.0005414900000000, 0.0000940200000000 ] - [ -0.0002611800000000, 0.0004534300000000, 0.0024307900000000 ] - [ 0.0000215600000000, 0.0001975700000000, 0.0001299100000000 ] - [ 0.0069728800000000, -0.0075878300000000, -0.0111986600000000 ] - [ -0.0002018300000000, 0.0002415100000000, -0.0000746800000000 ] - [ 0.0001881400000000, -0.0001398900000000, 0.0000789600000000 ] - [ -0.0079881200000000, -0.0160132500000000, 0.0081409400000000 ] - [ 0.0001626900000000, -0.0004968700000000, -0.0001320700000000 ] - [ -0.0001336300000000, -0.0004325300000000, 0.0001141800000000 ] - [ -0.0120234900000000, 0.0677382900000000, -0.0074091400000000 ] - [ 0.0000721700000000, 0.0001961700000000, -0.0001081100000000 ] - [ -0.0002322700000000, 0.0005985700000000, 0.0001577700000000 ] - [ 0.0000133300000000, 0.0000109500000000, 0.0000027400000000 ] - [ -0.0000979500000000, -0.0021732900000000, -0.0002345100000000 ] - [ -0.0006612200000000, -0.0024458900000000, 0.0000185300000000 ] - [ -0.0000833900000000, -0.0003137400000000, -0.0000830600000000 ] - [ 0.0004857700000000, -0.0022058000000000, -0.0000422400000000 ] - [ 0.0028635900000000, -0.0016944100000000, -0.0017944500000000 ] - [ -0.0008328200000000, 0.0015444600000000, -0.0000198500000000 ] - [ 0.0004372500000000, 0.0002099100000000, -0.0000552600000000 ] - [ -0.0020138900000000, -0.0017816500000000, 0.0027207700000000 ] - [ -0.0009004300000000, -0.0085228500000000, -0.0002241800000000 ] - [ 0.0001254000000000, -0.0001725800000000, -0.0001241000000000 ] - [ -0.0000894000000000, -0.0003104500000000, 0.0000331100000000 ] - [ 0.0000092800000000, -0.0001530700000000, 0.0000389800000000 ] - [ -0.0004398600000000, 0.0039341000000000, 0.0007849800000000 ] - [ -0.0004606100000000, 0.0039372700000000, -0.0010986600000000 ] - [ 0.0000492100000000, 0.0003419100000000, -0.0000665200000000 ] - [ -0.0000631400000000, 0.0003430400000000, 0.0000164000000000 ] - [ -0.0000579600000000, -0.0014280900000000, -0.0002115500000000 ] - [ 0.0002713000000000, -0.0001653500000000, 0.0003259900000000 ] - [ 0.0000572600000000, -0.0014308600000000, -0.0002833900000000 ] - [ -0.0001675900000000, -0.0001633700000000, -0.0000743900000000 ] - [ -0.0001062400000000, 0.0023809700000000, -0.0056113900000000 ] - [ 0.0004381400000000, 0.0001934600000000, 0.0002160700000000 ] - [ 0.0020659100000000, 0.0023816000000000, 0.0057601100000000 ] - [ -0.0004183200000000, 0.0001907200000000, -0.0001255700000000 ] - [ -0.0009379700000000, -0.0018323700000000, 0.0005404900000000 ] - [ 0.0007768500000000, -0.0018347800000000, -0.0006837100000000 ] - [ -0.0002181900000000, -0.0001623200000000, -0.0001941600000000 ] - [ 0.0002117900000000, -0.0001621900000000, 0.0001085400000000 ] - [ 0.0035409300000000, -0.0002497200000000, 0.0043645600000000 ] - [ -0.0005156000000000, -0.0003247000000000, 0.0001933900000000 ] - [ 0.0000795900000000, -0.0005460900000000, -0.0009448900000000 ] - [ -0.0001356500000000, -0.0001535300000000, -0.0003892400000000 ] - [ -0.0002223100000000, 0.0005645600000000, 0.0009162900000000 ] - [ -0.0001104600000000, 0.0001748300000000, -0.0000804700000000 ] - [ -0.0030543400000000, 0.0026794500000000, -0.0028458300000000 ] - [ 0.0011506400000000, 0.0001841800000000, 0.0001268600000000 ] - [ 0.0008248000000000, -0.0004443300000000, 0.0001191100000000 ] - [ 0.0042934600000000, -0.0095212400000000, 0.0028027100000000 ] - [ 0.0002638600000000, -0.0001761300000000, 0.0001660600000000 ] - [ -0.0001562000000000, -0.0006771500000000, 0.0008429400000000 ] - [ 0.0042178000000000, 0.0038164200000000, 0.0052141900000000 ] - [ -0.0008912500000000, 0.0002556200000000, -0.0002526800000000 ] - [ -0.0002565300000000, 0.0006429900000000, -0.0007158600000000 ] - [ -0.0000117000000000, 0.0001578900000000, 0.0000268300000000 ] - [ 0.0018836600000000, 0.0147770100000000, 0.0004388000000000 ] - [ -0.0007438700000000, 0.0015031900000000, -0.0003882600000000 ] - [ 0.0003409000000000, 0.0009223600000000, 0.0005344600000000 ] - [ -0.0002787700000000, 0.0003435900000000, 0.0000837600000000 ] - [ 0.0052074000000000, -0.0164332600000000, -0.0061931000000000 ] - [ 0.0000104000000000, -0.0015653400000000, 0.0000001500000000 ] - [ -0.0012555600000000, -0.0013051100000000, -0.0009886200000000 ] - [ 0.0011912000000000, -0.0005289500000000, -0.0008673800000000 ] - [ 0.0005330100000000, 0.0004781700000000, 0.0004742100000000 ] - [ -0.0026266900000000, 0.0147712700000000, -0.0000108700000000 ] - [ -0.0000677400000000, 0.0004016600000000, -0.0001434100000000 ] - [ 0.0000969000000000, 0.0014744600000000, -0.0003573200000000 ] - [ 0.0001382900000000, -0.0004563300000000, 0.0003544300000000 ] - [ -0.0052099700000000, -0.0170173100000000, 0.0055170300000000 ] - [ -0.0010388100000000, -0.0005344300000000, 0.0010723600000000 ] - [ 0.0018680400000000, -0.0018702300000000, 0.0006512000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0100234300000000, -0.0156713700000000, 0.0046100100000000 ] - [ 0.0010446000000000, 0.0004592700000000, -0.0013150000000000 ] - [ 0.0012852600000000, 0.0014457800000000, 0.0025201800000000 ] - [ -0.0017198700000000, 0.0013843600000000, 0.0015560200000000 ] - [ -0.0036930400000000, 0.0129216700000000, -0.0032742700000000 ] - [ -0.0007982900000000, -0.0004325000000000, -0.0018528100000000 ] - [ 0.0014505800000000, -0.0016424900000000, 0.0030102900000000 ] - [ -0.0015237000000000, -0.0012443400000000, 0.0017681700000000 ] - [ 0.0013071200000000, -0.0017332700000000, 0.0029084800000000 ] - [ -0.0012759700000000, -0.0009075700000000, 0.0015246800000000 ] - [ -0.0072241500000000, 0.0204064200000000, 0.0115117300000000 ] - [ -0.0007608600000000, 0.0000164200000000, -0.0010141000000000 ] - [ -0.0005070500000000, 0.0001343700000000, -0.0012672600000000 ] - [ -0.0046930700000000, -0.0150372100000000, -0.0016929700000000 ] - [ -0.0011409100000000, 0.0009108700000000, 0.0021078300000000 ] - [ 0.0012976500000000, 0.0012381300000000, 0.0026181200000000 ] - [ 0.0593548300000000, 0.0069973500000000, -0.1256168400000000 ] - [ -0.0018540300000000, 0.0001289300000000, -0.0013433200000000 ] - [ -0.0015288700000000, -0.0001355100000000, 0.0085404900000000 ] - [ -0.0045452200000000, 0.0000193400000000, 0.0051100300000000 ] - [ -0.0030387800000000, -0.0002266200000000, 0.0023632900000000 ] - [ 0.0021008200000000, 0.0000316700000000, 0.0003791900000000 ] - [ 0.0008234200000000, -0.0000542500000000, -0.0006833600000000 ] - [ -0.0029591200000000, 0.0000012000000000, 0.0027626600000000 ] - [ -0.0168305500000000, 0.0017246400000000, 0.0149084000000000 ] - [ 0.0053873100000000, -0.0000024700000000, 0.0003644500000000 ] - [ 0.0025198400000000, 0.0000353800000000, -0.0011017900000000 ] - [ -0.0172773900000000, -0.0026808200000000, 0.0219303000000000 ] - [ 0.0050013700000000, -0.0002241600000000, -0.0081073100000000 ] - [ -0.0007058600000000, -0.0001454800000000, -0.0010056100000000 ] - [ -0.0005629500000000, 0.0000050300000000, 0.0029936100000000 ] - [ -0.0021422200000000, 0.0000143800000000, 0.0024940900000000 ] - [ -0.0027919600000000, -0.0010737400000000, -0.0101945500000000 ] - [ -0.0125109800000000, 0.0007821400000000, -0.0101561800000000 ] - [ 0.0021215800000000, 0.0000339600000000, 0.0055445400000000 ] - [ 0.0030274400000000, -0.0000420000000000, 0.0055544100000000 ] - [ 0.0018218900000000, 0.0002996800000000, 0.0017468400000000 ] - [ -0.0009818600000000, 0.0001000200000000, -0.0005716900000000 ] - [ 0.0025978800000000, 0.0002471800000000, 0.0017636700000000 ] - [ -0.0016923200000000, -0.0002972100000000, -0.0005603300000000 ] - [ 0.0023146400000000, 0.0057540900000000, 0.0287129400000000 ] - [ -0.0021319800000000, -0.0001502500000000, -0.0010756600000000 ] - [ 0.0120464200000000, -0.0055462500000000, 0.0283165000000000 ] - [ -0.0033107600000000, 0.0001882000000000, -0.0010562000000000 ] - [ -0.0014196300000000, 0.0006614100000000, -0.0043283600000000 ] - [ -0.0024854600000000, -0.0005691900000000, -0.0043230100000000 ] - [ 0.0010219700000000, -0.0001270700000000, 0.0027008200000000 ] - [ 0.0015325200000000, 0.0001694300000000, 0.0027038800000000 ] - [ -0.0060792100000000, -0.0027834600000000, 0.0059917900000000 ] - [ 0.0028951500000000, -0.0011879400000000, 0.0006418000000000 ] - [ 0.0004556400000000, 0.0017000600000000, -0.0048032300000000 ] - [ 0.0000815700000000, 0.0000954200000000, -0.0009083300000000 ] - [ 0.0010975100000000, -0.0022519600000000, -0.0038517800000000 ] - [ -0.0004098000000000, -0.0002059100000000, -0.0011276100000000 ] - [ -0.0045287700000000, 0.0033197500000000, 0.0036594200000000 ] - [ 0.0032342600000000, 0.0014488500000000, 0.0011345900000000 ] - [ 0.0031586400000000, 0.0008119600000000, 0.0017072600000000 ] - [ 0.0010213400000000, -0.0042229000000000, 0.0094779700000000 ] - [ -0.0000743200000000, -0.0001304800000000, -0.0006182400000000 ] - [ -0.0002300400000000, -0.0011188400000000, -0.0049954000000000 ] - [ -0.0057492900000000, -0.0058715500000000, 0.0047111100000000 ] - [ 0.0026282300000000, -0.0009976200000000, 0.0014692000000000 ] - [ -0.0005936500000000, 0.0023258000000000, -0.0043307500000000 ] - [ 0.0002543400000000, 0.0002743600000000, -0.0008346600000000 ] - [ -0.0019224800000000, 0.0022672700000000, 0.0046872400000000 ] - [ 0.0005561500000000, 0.0000927100000000, 0.0040128500000000 ] - [ -0.0021339300000000, 0.0003044700000000, -0.0042201300000000 ] - [ 0.0035804200000000, 0.0006324100000000, -0.0039318400000000 ] - [ 0.0064093700000000, -0.0002805800000000, 0.0134865900000000 ] - [ 0.0021604500000000, 0.0010791400000000, 0.0095051900000000 ] - [ -0.0087133800000000, -0.0023887800000000, -0.0151895600000000 ] - [ 0.0105920900000000, -0.0022738600000000, -0.0096373600000000 ] - [ 0.0019750700000000, 0.0002735700000000, 0.0030165100000000 ] - [ -0.0013735400000000, -0.0035167200000000, 0.0062655200000000 ] - [ 0.0024033000000000, -0.0007397600000000, -0.0043303900000000 ] - [ -0.0022546800000000, 0.0002578000000000, -0.0046461300000000 ] - [ 0.0041784200000000, -0.0009513800000000, 0.0053999300000000 ] - [ -0.0025489300000000, 0.0013562600000000, 0.0202399900000000 ] - [ 0.0062450700000000, 0.0018422400000000, -0.0101547300000000 ] - [ -0.0122418400000000, 0.0026721500000000, -0.0143118300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0099569500000000, 0.0155853600000000, -0.0045582000000000 ] - [ -0.0010902900000000, -0.0004560500000000, 0.0014201000000000 ] - [ -0.0013272600000000, -0.0014726400000000, -0.0023980600000000 ] - [ 0.0017012000000000, -0.0014009600000000, -0.0014515800000000 ] - [ 0.0038059100000000, -0.0130201800000000, 0.0030653300000000 ] - [ 0.0008305400000000, 0.0004271500000000, 0.0017456200000000 ] - [ -0.0014315100000000, 0.0016690100000000, -0.0031295100000000 ] - [ 0.0015670200000000, 0.0012552100000000, -0.0018838100000000 ] - [ -0.0013398400000000, 0.0017144200000000, -0.0030482700000000 ] - [ 0.0012470100000000, 0.0008994100000000, -0.0016450800000000 ] - [ 0.0072685100000000, -0.0206814000000000, -0.0116843900000000 ] - [ 0.0007362300000000, -0.0000088400000000, 0.0009230300000000 ] - [ 0.0005470300000000, -0.0001445900000000, 0.0013885400000000 ] - [ 0.0047101800000000, 0.0150905400000000, 0.0019093400000000 ] - [ 0.0011726400000000, -0.0009058300000000, -0.0020098700000000 ] - [ -0.0012605600000000, -0.0012187100000000, -0.0025235800000000 ] - [ -0.0601733300000000, -0.0075633400000000, 0.1275181300000000 ] - [ 0.0018617000000000, -0.0001462800000000, 0.0014136000000000 ] - [ 0.0015204400000000, 0.0001068000000000, -0.0084880300000000 ] - [ 0.0045525600000000, -0.0000418800000000, -0.0050513200000000 ] - [ 0.0030670300000000, 0.0002052900000000, -0.0024599000000000 ] - [ -0.0021049600000000, -0.0000511700000000, -0.0004721100000000 ] - [ -0.0008201400000000, 0.0000406800000000, 0.0006267300000000 ] - [ 0.0029777600000000, -0.0000212600000000, -0.0028330400000000 ] - [ 0.0168616300000000, -0.0017159000000000, -0.0149374800000000 ] - [ -0.0053573500000000, 0.0000248300000000, -0.0004689700000000 ] - [ -0.0025465500000000, -0.0000189400000000, 0.0010660000000000 ] - [ 0.0174246500000000, 0.0027224700000000, -0.0222556000000000 ] - [ -0.0050323600000000, 0.0002840500000000, 0.0082179700000000 ] - [ 0.0007013900000000, 0.0001659600000000, 0.0010806300000000 ] - [ 0.0005561700000000, 0.0000135600000000, -0.0029310100000000 ] - [ 0.0021424700000000, 0.0000054100000000, -0.0024327300000000 ] - [ 0.0029789900000000, 0.0010436500000000, 0.0101601200000000 ] - [ 0.0124645700000000, -0.0008121400000000, 0.0101988200000000 ] - [ -0.0021512500000000, -0.0000543300000000, -0.0056494800000000 ] - [ -0.0030271300000000, 0.0000179900000000, -0.0056405200000000 ] - [ -0.0018194400000000, -0.0003136300000000, -0.0017012000000000 ] - [ 0.0009951300000000, -0.0001145900000000, 0.0006382900000000 ] - [ -0.0025961100000000, -0.0002610300000000, -0.0016808000000000 ] - [ 0.0017130400000000, 0.0002819500000000, 0.0006510800000000 ] - [ -0.0023197000000000, -0.0056384000000000, -0.0282933000000000 ] - [ 0.0021456500000000, 0.0001711300000000, 0.0011383500000000 ] - [ -0.0122400400000000, 0.0056798800000000, -0.0286839500000000 ] - [ 0.0033551700000000, -0.0001754200000000, 0.0011616600000000 ] - [ 0.0014271500000000, -0.0006366000000000, 0.0042644100000000 ] - [ 0.0024790100000000, 0.0005883300000000, 0.0042672300000000 ] - [ -0.0010398600000000, 0.0001495500000000, -0.0027885600000000 ] - [ -0.0015490200000000, -0.0001521200000000, -0.0027884600000000 ] - [ 0.0060502100000000, 0.0025750100000000, -0.0063203500000000 ] - [ -0.0028037500000000, 0.0011878700000000, -0.0007231900000000 ] - [ -0.0003482500000000, -0.0016873100000000, 0.0047540400000000 ] - [ 0.0000200200000000, -0.0000913900000000, 0.0008511400000000 ] - [ -0.0011937800000000, 0.0022423000000000, 0.0039385300000000 ] - [ 0.0003041800000000, 0.0002021700000000, 0.0012060100000000 ] - [ 0.0044058800000000, -0.0032840700000000, -0.0036691300000000 ] - [ -0.0033486200000000, -0.0014543200000000, -0.0010843700000000 ] - [ -0.0030697800000000, -0.0008229800000000, -0.0016280700000000 ] - [ -0.0006342100000000, 0.0039364000000000, -0.0092959200000000 ] - [ 0.0001795300000000, 0.0001331200000000, 0.0006796000000000 ] - [ 0.0003311000000000, 0.0011347200000000, 0.0050796700000000 ] - [ 0.0057240600000000, 0.0060418200000000, -0.0046615100000000 ] - [ -0.0027439100000000, 0.0010015200000000, -0.0015330900000000 ] - [ 0.0004880900000000, -0.0023491200000000, 0.0042730000000000 ] - [ -0.0003600500000000, -0.0002770700000000, 0.0007649200000000 ] - [ 0.0019068600000000, -0.0022168300000000, -0.0046481000000000 ] - [ -0.0005554800000000, -0.0000987100000000, -0.0040223200000000 ] - [ 0.0021462900000000, -0.0003164800000000, 0.0042268400000000 ] - [ -0.0036046300000000, -0.0006232200000000, 0.0039375600000000 ] - [ -0.0078908600000000, 0.0006044200000000, -0.0128078800000000 ] - [ -0.0021743200000000, -0.0010688100000000, -0.0095016100000000 ] - [ 0.0088271800000000, 0.0024149000000000, 0.0152836400000000 ] - [ -0.0106819000000000, 0.0022749400000000, 0.0096747000000000 ] - [ -0.0019874800000000, -0.0002736400000000, -0.0030445700000000 ] - [ 0.0013981600000000, 0.0035648200000000, -0.0063406500000000 ] - [ -0.0024149000000000, 0.0007440800000000, 0.0043532700000000 ] - [ 0.0022573300000000, -0.0002632600000000, 0.0046796400000000 ] - [ -0.0042523900000000, 0.0009693800000000, -0.0054903500000000 ] - [ 0.0045652300000000, -0.0008116000000000, -0.0224423500000000 ] - [ -0.0062444800000000, -0.0018535700000000, 0.0102063200000000 ] - [ 0.0121636400000000, -0.0026515000000000, 0.0143384500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0034548400000000, 0.0000000000000000, 0.0018713800000000 ] - [ -0.0014188500000000, 0.0000000000000000, -0.0002708400000000 ] - [ 0.0061952300000000, 0.0000000000000000, 0.0032004600000000 ] - [ -0.0019145000000000, 0.0000000000000000, 0.0000374400000000 ] - [ 0.0035359500000000, 0.0000000000000000, 0.0002845200000000 ] - [ -0.0014427000000000, 0.0000000000000000, -0.0002799800000000 ] - [ 0.0022135800000000, 0.0000000000000000, 0.0008464800000000 ] - [ -0.0013577800000000, 0.0000000000000000, -0.0000958800000000 ] - [ 0.0002742200000000, 0.0000000000000000, -0.0005629800000000 ] - [ -0.0002138800000000, 0.0000000000000000, 0.0006094300000000 ] - [ 0.0078449900000000, 0.0000000000000000, -0.0028387400000000 ] - [ -0.0101618100000000, 0.0000000000000000, -0.0003368100000000 ] - [ -0.0011270700000000, 0.0000000000000000, 0.0003603000000000 ] - [ -0.0013465900000000, 0.0000000000000000, -0.0008248600000000 ] - [ -0.0000911700000000, 0.0000000000000000, -0.0001378800000000 ] - [ 0.0001522300000000, 0.0000000000000000, 0.0004228900000000 ] - [ 0.0078179400000000, -0.0035013000000000, -0.0060088700000000 ] - [ -0.0041336800000000, 0.0005580000000000, 0.0028792000000000 ] - [ 0.0014816000000000, -0.0000274200000000, 0.0004316800000000 ] - [ -0.0012254100000000, 0.0001810700000000, 0.0000709000000000 ] - [ 0.0006397400000000, -0.0001773700000000, 0.0011108200000000 ] - [ -0.0007518800000000, -0.0000565400000000, -0.0003959000000000 ] - [ 0.0014782000000000, -0.0030012700000000, -0.0044814400000000 ] - [ -0.0040350500000000, 0.0012091600000000, 0.0032561500000000 ] - [ 0.0006397400000000, 0.0001773700000000, 0.0011108200000000 ] - [ -0.0007518800000000, 0.0000565400000000, -0.0003959000000000 ] - [ 0.0014782000000000, 0.0030012700000000, -0.0044814400000000 ] - [ -0.0040350500000000, -0.0012091600000000, 0.0032561500000000 ] - [ 0.0078179400000000, 0.0035013000000000, -0.0060088700000000 ] - [ -0.0041336800000000, -0.0005580000000000, 0.0028792000000000 ] - [ 0.0014816000000000, 0.0000274200000000, 0.0004316800000000 ] - [ -0.0012254100000000, -0.0001810700000000, 0.0000709000000000 ] - [ 0.0113581100000000, -0.0038746800000000, -0.0007474900000000 ] - [ -0.0049117100000000, -0.0007856900000000, -0.0031543000000000 ] - [ 0.0009440700000000, 0.0002066600000000, 0.0002343900000000 ] - [ -0.0006826500000000, -0.0002159200000000, 0.0000942100000000 ] - [ 0.0019233100000000, -0.0002085200000000, 0.0005771000000000 ] - [ -0.0010062900000000, 0.0000378300000000, -0.0002763600000000 ] - [ 0.0062605200000000, 0.0042261800000000, 0.0057756500000000 ] - [ -0.0043746600000000, -0.0008390200000000, -0.0026435800000000 ] - [ 0.0019233100000000, 0.0002085200000000, 0.0005771000000000 ] - [ -0.0010062900000000, -0.0000378300000000, -0.0002763600000000 ] - [ 0.0062605200000000, -0.0042261800000000, 0.0057756500000000 ] - [ -0.0043746600000000, 0.0008390200000000, -0.0026435800000000 ] - [ 0.0113581100000000, 0.0038746800000000, -0.0007474900000000 ] - [ -0.0049117100000000, 0.0007856900000000, -0.0031543000000000 ] - [ 0.0009440700000000, -0.0002066600000000, 0.0002343900000000 ] - [ -0.0006826500000000, 0.0002159200000000, 0.0000942100000000 ] - [ -0.0728508000000000, 0.0000000000000000, 0.0109176600000000 ] - [ 0.0052466500000000, 0.0000000000000000, -0.0005157300000000 ] - [ -0.0005041500000000, 0.0000000000000000, -0.0001753200000000 ] - [ 0.0005656400000000, 0.0000000000000000, 0.0000001100000000 ] - [ -0.0005341400000000, 0.0000000000000000, -0.0002268700000000 ] - [ 0.0003780400000000, 0.0000000000000000, 0.0000564000000000 ] - [ -0.0058559400000000, 0.0000000000000000, 0.0017246200000000 ] - [ 0.0028013900000000, 0.0000000000000000, -0.0003192900000000 ] - [ 0.0038204700000000, 0.0000000000000000, -0.0057669100000000 ] - [ 0.0038448600000000, 0.0000000000000000, 0.0058952100000000 ] - [ 0.0021887500000000, 0.0000000000000000, 0.0052973000000000 ] - [ 0.0021871500000000, 0.0000000000000000, -0.0057203500000000 ] - [ 0.0002437700000000, 0.0000000000000000, 0.0022338500000000 ] - [ 0.0009245700000000, 0.0000000000000000, -0.0016696600000000 ] - [ 0.0002373200000000, 0.0000000000000000, -0.0021037000000000 ] - [ 0.0009216300000000, 0.0000000000000000, 0.0014813100000000 ] - [ -0.0161637100000000, 0.0021976600000000, -0.0048406200000000 ] - [ 0.0051768000000000, -0.0001221300000000, 0.0009229400000000 ] - [ -0.0106703700000000, 0.0032893500000000, -0.0005002000000000 ] - [ 0.0054130500000000, -0.0000790100000000, 0.0000724300000000 ] - [ -0.0161637100000000, -0.0021976600000000, -0.0048406200000000 ] - [ 0.0051768000000000, 0.0001221300000000, 0.0009229400000000 ] - [ -0.0106703700000000, -0.0032893500000000, -0.0005002000000000 ] - [ 0.0054130500000000, 0.0000790100000000, 0.0000724300000000 ] - [ 0.0131512900000000, 0.0110261800000000, 0.0007573600000000 ] - [ 0.0180468200000000, -0.0229840300000000, 0.0007934300000000 ] - [ 0.0006570600000000, 0.0000613300000000, -0.0004333600000000 ] - [ -0.0004990300000000, -0.0001974400000000, -0.0001909100000000 ] - [ 0.0131512900000000, -0.0110261800000000, 0.0007573600000000 ] - [ 0.0180468200000000, 0.0229840300000000, 0.0007934300000000 ] - [ 0.0006570600000000, -0.0000613300000000, -0.0004333600000000 ] - [ -0.0004990300000000, 0.0001974400000000, -0.0001909100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0034913600000000, 0.0000000000000000, -0.0017661100000000 ] - [ 0.0013907700000000, 0.0000000000000000, 0.0003609600000000 ] - [ -0.0061957600000000, 0.0000000000000000, -0.0031508400000000 ] - [ 0.0018892800000000, 0.0000000000000000, 0.0000658000000000 ] - [ -0.0035059700000000, 0.0000000000000000, -0.0003903100000000 ] - [ 0.0014663700000000, 0.0000000000000000, 0.0001784400000000 ] - [ -0.0021903600000000, 0.0000000000000000, -0.0009427400000000 ] - [ 0.0013823300000000, 0.0000000000000000, 0.0000096900000000 ] - [ -0.0002918300000000, 0.0000000000000000, 0.0004618200000000 ] - [ 0.0001843600000000, 0.0000000000000000, -0.0007110700000000 ] - [ -0.0068439600000000, 0.0000000000000000, 0.0025421800000000 ] - [ 0.0102537700000000, 0.0000000000000000, 0.0002548300000000 ] - [ 0.0011409000000000, 0.0000000000000000, -0.0002737500000000 ] - [ 0.0013780000000000, 0.0000000000000000, 0.0009161700000000 ] - [ 0.0001088900000000, 0.0000000000000000, 0.0002289900000000 ] - [ -0.0001220200000000, 0.0000000000000000, -0.0003290400000000 ] - [ -0.0076822300000000, 0.0035724700000000, 0.0061181400000000 ] - [ 0.0041255400000000, -0.0005762900000000, -0.0028235700000000 ] - [ -0.0014732600000000, 0.0000206800000000, -0.0003759100000000 ] - [ 0.0012025900000000, -0.0001904700000000, 0.0000068800000000 ] - [ -0.0006326800000000, 0.0001688100000000, -0.0011765900000000 ] - [ 0.0007736800000000, 0.0000495500000000, 0.0003183100000000 ] - [ -0.0014944500000000, 0.0030172900000000, 0.0044554800000000 ] - [ 0.0040473500000000, -0.0012071200000000, -0.0033200000000000 ] - [ -0.0006326800000000, -0.0001688100000000, -0.0011765900000000 ] - [ 0.0007736800000000, -0.0000495500000000, 0.0003183100000000 ] - [ -0.0014944500000000, -0.0030172900000000, 0.0044554800000000 ] - [ 0.0040473500000000, 0.0012071200000000, -0.0033200000000000 ] - [ -0.0076822300000000, -0.0035724700000000, 0.0061181400000000 ] - [ 0.0041255400000000, 0.0005762900000000, -0.0028235700000000 ] - [ -0.0014732600000000, -0.0000206800000000, -0.0003759100000000 ] - [ 0.0012025900000000, 0.0001904700000000, 0.0000068800000000 ] - [ -0.0116604000000000, 0.0042303700000000, 0.0009109200000000 ] - [ 0.0048922800000000, 0.0007651400000000, 0.0030785800000000 ] - [ -0.0009768900000000, -0.0002101000000000, -0.0003236900000000 ] - [ 0.0006732100000000, 0.0002044000000000, -0.0001552000000000 ] - [ -0.0019045800000000, 0.0002010400000000, -0.0005088800000000 ] - [ 0.0010121400000000, -0.0000463100000000, 0.0003345200000000 ] - [ -0.0061302600000000, -0.0042559800000000, -0.0057000700000000 ] - [ 0.0043945400000000, 0.0008393900000000, 0.0027231300000000 ] - [ -0.0019045800000000, -0.0002010400000000, -0.0005088800000000 ] - [ 0.0010121400000000, 0.0000463100000000, 0.0003345200000000 ] - [ -0.0061302600000000, 0.0042559800000000, -0.0057000700000000 ] - [ 0.0043945400000000, -0.0008393900000000, 0.0027231300000000 ] - [ -0.0116604000000000, -0.0042303700000000, 0.0009109200000000 ] - [ 0.0048922800000000, -0.0007651400000000, 0.0030785800000000 ] - [ -0.0009768900000000, 0.0002101000000000, -0.0003236900000000 ] - [ 0.0006732100000000, -0.0002044000000000, -0.0001552000000000 ] - [ 0.0716194400000000, 0.0000000000000000, -0.0114738400000000 ] - [ -0.0051571100000000, 0.0000000000000000, 0.0004539100000000 ] - [ 0.0006034500000000, 0.0000000000000000, 0.0001225600000000 ] - [ -0.0004600500000000, 0.0000000000000000, -0.0000646300000000 ] - [ 0.0004295600000000, 0.0000000000000000, 0.0002971000000000 ] - [ -0.0004840500000000, 0.0000000000000000, 0.0000074400000000 ] - [ 0.0057719700000000, 0.0000000000000000, -0.0016636400000000 ] - [ -0.0029111900000000, 0.0000000000000000, 0.0003844600000000 ] - [ -0.0037360400000000, 0.0000000000000000, 0.0058941600000000 ] - [ -0.0037120600000000, 0.0000000000000000, -0.0057658300000000 ] - [ -0.0020742300000000, 0.0000000000000000, -0.0052833800000000 ] - [ -0.0020763900000000, 0.0000000000000000, 0.0057361800000000 ] - [ -0.0003518400000000, 0.0000000000000000, -0.0022979300000000 ] - [ -0.0010191100000000, 0.0000000000000000, 0.0016084300000000 ] - [ -0.0003553500000000, 0.0000000000000000, 0.0020412400000000 ] - [ -0.0010213900000000, 0.0000000000000000, -0.0015532800000000 ] - [ 0.0161746500000000, -0.0021389600000000, 0.0047927000000000 ] - [ -0.0051811500000000, 0.0001140700000000, -0.0009042400000000 ] - [ 0.0107001400000000, -0.0031738800000000, 0.0005741900000000 ] - [ -0.0054105200000000, 0.0000791800000000, -0.0000910700000000 ] - [ 0.0161746500000000, 0.0021389600000000, 0.0047927000000000 ] - [ -0.0051811500000000, -0.0001140700000000, -0.0009042400000000 ] - [ 0.0107001400000000, 0.0031738800000000, 0.0005741900000000 ] - [ -0.0054105200000000, -0.0000791800000000, -0.0000910700000000 ] - [ -0.0132141600000000, -0.0111893000000000, -0.0007302000000000 ] - [ -0.0178892100000000, 0.0226345500000000, -0.0007869600000000 ] - [ -0.0006325600000000, -0.0000627100000000, 0.0004336600000000 ] - [ 0.0004767100000000, 0.0001968900000000, 0.0002008800000000 ] - [ -0.0132141600000000, 0.0111893000000000, -0.0007302000000000 ] - [ -0.0178892100000000, -0.0226345500000000, -0.0007869600000000 ] - [ -0.0006325600000000, 0.0000627100000000, 0.0004336600000000 ] - [ 0.0004767100000000, -0.0001968900000000, 0.0002008800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000223700000000, 0.0064864700000000, 0.0000635800000000 ] - [ -0.0000173700000000, 0.0011102900000000, 0.0000576300000000 ] - [ -0.0000103200000000, 0.0096477400000000, 0.0000609300000000 ] - [ -0.0000150400000000, 0.0010956900000000, 0.0000529300000000 ] - [ 0.0000193000000000, -0.0064036700000000, -0.0000752600000000 ] - [ 0.0000183400000000, -0.0011948000000000, -0.0000524200000000 ] - [ 0.0000193100000000, -0.0040864100000000, -0.0000578500000000 ] - [ 0.0000208800000000, -0.0009609900000000, -0.0000585100000000 ] - [ -0.0000194200000000, 0.0012636400000000, -0.0000608900000000 ] - [ -0.0000197700000000, 0.0009971000000000, -0.0000625900000000 ] - [ 0.0000002000000000, 0.0109499600000000, -0.0000360600000000 ] - [ -0.0000331700000000, 0.0059376600000000, -0.0000577300000000 ] - [ 0.0000275200000000, -0.0050377500000000, 0.0000539600000000 ] - [ 0.0000094100000000, -0.0055407700000000, 0.0000576100000000 ] - [ 0.0000172700000000, -0.0010373800000000, 0.0000569300000000 ] - [ 0.0000200000000000, -0.0011054400000000, 0.0000574600000000 ] - [ -0.0035696500000000, 0.0002415900000000, -0.0025941300000000 ] - [ 0.0021233100000000, 0.0003002700000000, -0.0011499900000000 ] - [ -0.0009228800000000, 0.0005344700000000, 0.0017329400000000 ] - [ 0.0000565700000000, 0.0001359900000000, 0.0001340500000000 ] - [ -0.0014908500000000, -0.0005725800000000, 0.0022032200000000 ] - [ 0.0001887800000000, -0.0001828700000000, 0.0001642900000000 ] - [ -0.0030406700000000, -0.0026821000000000, -0.0033187600000000 ] - [ 0.0020538800000000, -0.0001868000000000, -0.0014931100000000 ] - [ 0.0014945900000000, -0.0005439400000000, -0.0022842700000000 ] - [ -0.0001825200000000, -0.0001613500000000, -0.0002393300000000 ] - [ 0.0030792200000000, -0.0026611700000000, 0.0032884100000000 ] - [ -0.0020543200000000, -0.0001558000000000, 0.0014099000000000 ] - [ 0.0036169700000000, 0.0000926900000000, 0.0027663400000000 ] - [ -0.0021157400000000, 0.0003270300000000, 0.0012262600000000 ] - [ 0.0009251100000000, 0.0005500800000000, -0.0016507300000000 ] - [ -0.0000586700000000, 0.0001617000000000, -0.0000523100000000 ] - [ -0.0030762500000000, 0.0095331600000000, 0.0042011700000000 ] - [ -0.0021130000000000, 0.0004286600000000, -0.0008521100000000 ] - [ 0.0006128700000000, 0.0006605400000000, 0.0010846000000000 ] - [ -0.0002105100000000, 0.0001578000000000, 0.0000896200000000 ] - [ 0.0010052600000000, -0.0006492500000000, 0.0023737800000000 ] - [ -0.0001220500000000, -0.0001686800000000, 0.0003155500000000 ] - [ 0.0040887700000000, -0.0038222000000000, -0.0059419100000000 ] - [ -0.0016117600000000, -0.0002624200000000, -0.0009577200000000 ] - [ -0.0010056600000000, -0.0006231900000000, -0.0023024300000000 ] - [ 0.0001284900000000, -0.0001434900000000, -0.0002369700000000 ] - [ -0.0040392300000000, -0.0035856800000000, 0.0059750800000000 ] - [ 0.0016257000000000, -0.0002277000000000, 0.0010424600000000 ] - [ 0.0027074600000000, 0.0091364500000000, -0.0039590000000000 ] - [ 0.0021029400000000, 0.0004407300000000, 0.0007860000000000 ] - [ -0.0006212400000000, 0.0006792500000000, -0.0011665000000000 ] - [ 0.0002054300000000, 0.0001801600000000, -0.0001691500000000 ] - [ 0.0001732700000000, -0.0648166000000000, -0.0004864700000000 ] - [ 0.0000491800000000, -0.0012564000000000, -0.0000328200000000 ] - [ 0.0000491900000000, -0.0010886400000000, -0.0000267100000000 ] - [ 0.0000521600000000, -0.0005143400000000, -0.0000327900000000 ] - [ -0.0000507900000000, 0.0011131300000000, 0.0000353000000000 ] - [ -0.0000517000000000, 0.0005414200000000, 0.0000333400000000 ] - [ -0.0000681000000000, 0.0156048300000000, 0.0000310000000000 ] - [ -0.0000533900000000, 0.0011963900000000, 0.0000310400000000 ] - [ 0.0000560200000000, -0.0036244000000000, 0.0000297900000000 ] - [ 0.0000460000000000, -0.0036252500000000, 0.0000250400000000 ] - [ 0.0000623600000000, -0.0019811800000000, 0.0000388600000000 ] - [ 0.0000410400000000, -0.0019817400000000, 0.0000433200000000 ] - [ -0.0000517900000000, 0.0030677300000000, -0.0000323100000000 ] - [ -0.0000497900000000, 0.0018930200000000, -0.0000322800000000 ] - [ -0.0000476900000000, 0.0030676800000000, -0.0000356300000000 ] - [ -0.0000563200000000, 0.0018935500000000, -0.0000353300000000 ] - [ 0.0013061300000000, 0.0071870400000000, -0.0192294100000000 ] - [ 0.0001003700000000, 0.0003338000000000, -0.0015193900000000 ] - [ 0.0028104700000000, 0.0004188300000000, 0.0162846100000000 ] - [ -0.0003361000000000, -0.0003120300000000, 0.0012476800000000 ] - [ -0.0013022300000000, 0.0071841100000000, 0.0193666500000000 ] - [ -0.0001145600000000, 0.0003392500000000, 0.0015185700000000 ] - [ -0.0028172100000000, 0.0003078100000000, -0.0163879300000000 ] - [ 0.0003213500000000, -0.0003222800000000, -0.0012540100000000 ] - [ 0.0139756900000000, 0.0028205200000000, 0.0026844200000000 ] - [ -0.0231242400000000, 0.0055706900000000, 0.0018071100000000 ] - [ 0.0011049100000000, -0.0000837400000000, -0.0006294800000000 ] - [ -0.0014900800000000, -0.0001139100000000, -0.0000613400000000 ] - [ -0.0140423600000000, 0.0028011400000000, -0.0026832600000000 ] - [ 0.0233220300000000, 0.0055139900000000, -0.0018133700000000 ] - [ -0.0011087600000000, -0.0000756900000000, 0.0006269000000000 ] - [ 0.0014998500000000, -0.0001114200000000, 0.0000639200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012942500000000, 0.0000000000000000, -0.0100845900000000 ] - [ -0.0003106100000000, 0.0000000000000000, -0.0000145800000000 ] - [ 0.0022582500000000, 0.0000000000000000, 0.0181479800000000 ] - [ 0.0003725100000000, 0.0000000000000000, 0.0001474100000000 ] - [ 0.0000143700000000, 0.0000000000000000, -0.0002071600000000 ] - [ 0.0002731800000000, 0.0000000000000000, 0.0000095800000000 ] - [ 0.0000519100000000, 0.0000000000000000, -0.0023571300000000 ] - [ -0.0000918900000000, 0.0000000000000000, -0.0000237700000000 ] - [ -0.0002205900000000, 0.0000000000000000, -0.0019341300000000 ] - [ 0.0001082700000000, 0.0000000000000000, -0.0018553500000000 ] - [ 0.0000068400000000, 0.0000000000000000, 0.0069902100000000 ] - [ -0.0012628100000000, 0.0000000000000000, 0.0038200500000000 ] - [ 0.0007573400000000, 0.0000000000000000, 0.0023327800000000 ] - [ 0.0002136200000000, 0.0000000000000000, 0.0033369500000000 ] - [ -0.0002655000000000, 0.0000000000000000, -0.0013666700000000 ] - [ 0.0002208300000000, 0.0000000000000000, -0.0015400600000000 ] - [ -0.0056656100000000, -0.0043801900000000, 0.0062884100000000 ] - [ 0.0011552100000000, -0.0002301100000000, 0.0007219700000000 ] - [ 0.0034914700000000, 0.0009012700000000, -0.0047343200000000 ] - [ -0.0003977000000000, 0.0003504900000000, -0.0008486700000000 ] - [ 0.0031558000000000, 0.0008856700000000, -0.0039242500000000 ] - [ -0.0001827100000000, -0.0001138000000000, -0.0011937800000000 ] - [ -0.0055619800000000, -0.0028766400000000, 0.0036086400000000 ] - [ 0.0007838600000000, 0.0000837400000000, 0.0010671800000000 ] - [ 0.0031558000000000, -0.0008856700000000, -0.0039242500000000 ] - [ -0.0001827100000000, 0.0001138000000000, -0.0011937800000000 ] - [ -0.0055619800000000, 0.0028766400000000, 0.0036086400000000 ] - [ 0.0007838600000000, -0.0000837400000000, 0.0010671800000000 ] - [ -0.0056656100000000, 0.0043801900000000, 0.0062884100000000 ] - [ 0.0011552100000000, 0.0002301100000000, 0.0007219700000000 ] - [ 0.0034914700000000, -0.0009012700000000, -0.0047343200000000 ] - [ -0.0003977000000000, -0.0003504900000000, -0.0008486700000000 ] - [ 0.0000811100000000, 0.0027216900000000, 0.0094095000000000 ] - [ 0.0002911600000000, 0.0000844100000000, 0.0016372400000000 ] - [ -0.0031310800000000, 0.0008061400000000, -0.0050667200000000 ] - [ 0.0000464400000000, 0.0001282500000000, -0.0006873500000000 ] - [ -0.0026020500000000, 0.0006828600000000, -0.0042577800000000 ] - [ -0.0002062200000000, -0.0000626500000000, -0.0007587500000000 ] - [ 0.0059209700000000, -0.0052062500000000, 0.0046628200000000 ] - [ 0.0009912400000000, 0.0002120900000000, 0.0015317600000000 ] - [ -0.0026020500000000, -0.0006828600000000, -0.0042577800000000 ] - [ -0.0002062200000000, 0.0000626500000000, -0.0007587500000000 ] - [ 0.0059209700000000, 0.0052062500000000, 0.0046628200000000 ] - [ 0.0009912400000000, -0.0002120900000000, 0.0015317600000000 ] - [ 0.0000811100000000, -0.0027216900000000, 0.0094095000000000 ] - [ 0.0002911600000000, -0.0000844100000000, 0.0016372400000000 ] - [ -0.0031310800000000, -0.0008061400000000, -0.0050667200000000 ] - [ 0.0000464400000000, -0.0001282500000000, -0.0006873500000000 ] - [ 0.0115010100000000, 0.0000000000000000, -0.0767193700000000 ] - [ -0.0004307400000000, 0.0000000000000000, -0.0005466200000000 ] - [ -0.0000936100000000, 0.0000000000000000, 0.0055371100000000 ] - [ 0.0000868100000000, 0.0000000000000000, 0.0004386700000000 ] - [ -0.0003163600000000, 0.0000000000000000, 0.0030686600000000 ] - [ -0.0000291600000000, 0.0000000000000000, 0.0004616200000000 ] - [ 0.0016400100000000, 0.0000000000000000, -0.0063377700000000 ] - [ -0.0004068500000000, 0.0000000000000000, -0.0003303300000000 ] - [ -0.0058011700000000, 0.0000000000000000, 0.0031075700000000 ] - [ 0.0059077600000000, 0.0000000000000000, 0.0031104400000000 ] - [ 0.0057514200000000, 0.0000000000000000, 0.0026674200000000 ] - [ -0.0052031600000000, 0.0000000000000000, 0.0026719300000000 ] - [ 0.0020167100000000, 0.0000000000000000, 0.0011042200000000 ] - [ -0.0015696700000000, 0.0000000000000000, 0.0003849000000000 ] - [ -0.0023144600000000, 0.0000000000000000, 0.0011149000000000 ] - [ 0.0015795300000000, 0.0000000000000000, 0.0003930300000000 ] - [ -0.0022363000000000, -0.0169817700000000, 0.0165051500000000 ] - [ -0.0003580700000000, -0.0002780600000000, 0.0002642900000000 ] - [ 0.0014601000000000, 0.0181967700000000, 0.0157109700000000 ] - [ -0.0004548700000000, 0.0001341900000000, -0.0003031000000000 ] - [ -0.0022363000000000, 0.0169817700000000, 0.0165051500000000 ] - [ -0.0003580700000000, 0.0002780600000000, 0.0002642900000000 ] - [ 0.0014601000000000, -0.0181967700000000, 0.0157109700000000 ] - [ -0.0004548700000000, -0.0001341900000000, -0.0003031000000000 ] - [ -0.0036543400000000, -0.0008800200000000, -0.0114999600000000 ] - [ -0.0017782900000000, 0.0005332500000000, -0.0167298000000000 ] - [ 0.0008329200000000, 0.0005501200000000, 0.0052362800000000 ] - [ 0.0001499000000000, 0.0005024400000000, 0.0055963100000000 ] - [ -0.0036543400000000, 0.0008800200000000, -0.0114999600000000 ] - [ -0.0017782900000000, -0.0005332500000000, -0.0167298000000000 ] - [ 0.0008329200000000, -0.0005501200000000, 0.0052362800000000 ] - [ 0.0001499000000000, -0.0005024400000000, 0.0055963100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0013041800000000, 0.0000000000000000, 0.0100673900000000 ] - [ 0.0002790100000000, 0.0000000000000000, 0.0001276700000000 ] - [ -0.0025318600000000, 0.0000000000000000, -0.0196534400000000 ] - [ -0.0004043100000000, 0.0000000000000000, -0.0000504100000000 ] - [ 0.0000136200000000, 0.0000000000000000, 0.0001171900000000 ] - [ -0.0002429600000000, 0.0000000000000000, -0.0001061700000000 ] - [ -0.0000279800000000, 0.0000000000000000, 0.0022545600000000 ] - [ 0.0001237900000000, 0.0000000000000000, -0.0000882400000000 ] - [ 0.0001819000000000, 0.0000000000000000, 0.0018328400000000 ] - [ -0.0001322700000000, 0.0000000000000000, 0.0017467800000000 ] - [ -0.0000170800000000, 0.0000000000000000, -0.0071088300000000 ] - [ 0.0012006100000000, 0.0000000000000000, -0.0039418600000000 ] - [ -0.0007317100000000, 0.0000000000000000, -0.0022430600000000 ] - [ -0.0001923100000000, 0.0000000000000000, -0.0032366500000000 ] - [ 0.0002986200000000, 0.0000000000000000, 0.0014670800000000 ] - [ -0.0001986300000000, 0.0000000000000000, 0.0016452600000000 ] - [ 0.0057411700000000, 0.0045076200000000, -0.0060221300000000 ] - [ -0.0011749300000000, 0.0002184700000000, -0.0006433000000000 ] - [ -0.0035246200000000, -0.0009272800000000, 0.0048262000000000 ] - [ 0.0003980000000000, -0.0003652300000000, 0.0009151600000000 ] - [ -0.0031395600000000, -0.0008901900000000, 0.0038641000000000 ] - [ 0.0001873100000000, 0.0001010000000000, 0.0011372100000000 ] - [ 0.0056198400000000, 0.0028914500000000, -0.0037219300000000 ] - [ -0.0007668800000000, -0.0001039100000000, -0.0011561600000000 ] - [ -0.0031395600000000, 0.0008901900000000, 0.0038641000000000 ] - [ 0.0001873100000000, -0.0001010000000000, 0.0011372100000000 ] - [ 0.0056198400000000, -0.0028914500000000, -0.0037219300000000 ] - [ -0.0007668800000000, 0.0001039100000000, -0.0011561600000000 ] - [ 0.0057411700000000, -0.0045076200000000, -0.0060221300000000 ] - [ -0.0011749300000000, -0.0002184700000000, -0.0006433000000000 ] - [ -0.0035246200000000, 0.0009272800000000, 0.0048262000000000 ] - [ 0.0003980000000000, 0.0003652300000000, 0.0009151600000000 ] - [ -0.0002632400000000, -0.0025247400000000, -0.0093624500000000 ] - [ -0.0002960100000000, -0.0000936300000000, -0.0016998300000000 ] - [ 0.0031294900000000, -0.0008233300000000, 0.0050060300000000 ] - [ -0.0000665600000000, -0.0001407300000000, 0.0006094000000000 ] - [ 0.0026099100000000, -0.0006894500000000, 0.0043456100000000 ] - [ 0.0002290200000000, 0.0000481600000000, 0.0008419000000000 ] - [ -0.0059351600000000, 0.0051992700000000, -0.0047084500000000 ] - [ -0.0009856500000000, -0.0002310900000000, -0.0014695200000000 ] - [ 0.0026099100000000, 0.0006894500000000, 0.0043456100000000 ] - [ 0.0002290200000000, -0.0000481600000000, 0.0008419000000000 ] - [ -0.0059351600000000, -0.0051992700000000, -0.0047084500000000 ] - [ -0.0009856500000000, 0.0002310900000000, -0.0014695200000000 ] - [ -0.0002632400000000, 0.0025247400000000, -0.0093624500000000 ] - [ -0.0002960100000000, 0.0000936300000000, -0.0016998300000000 ] - [ 0.0031294900000000, 0.0008233300000000, 0.0050060300000000 ] - [ -0.0000665600000000, 0.0001407300000000, 0.0006094000000000 ] - [ -0.0108841400000000, 0.0000000000000000, 0.0780625300000000 ] - [ 0.0005333300000000, 0.0000000000000000, 0.0004799300000000 ] - [ 0.0002004600000000, 0.0000000000000000, -0.0055953200000000 ] - [ 0.0000175300000000, 0.0000000000000000, -0.0005085000000000 ] - [ 0.0002122800000000, 0.0000000000000000, -0.0030120700000000 ] - [ -0.0000750300000000, 0.0000000000000000, -0.0003958600000000 ] - [ -0.0017441800000000, 0.0000000000000000, 0.0064237300000000 ] - [ 0.0003014400000000, 0.0000000000000000, 0.0003943000000000 ] - [ 0.0058556000000000, 0.0000000000000000, -0.0030429800000000 ] - [ -0.0057564800000000, 0.0000000000000000, -0.0030407200000000 ] - [ -0.0057070400000000, 0.0000000000000000, -0.0026192400000000 ] - [ 0.0053724500000000, 0.0000000000000000, -0.0026135500000000 ] - [ -0.0021237500000000, 0.0000000000000000, -0.0011825500000000 ] - [ 0.0014697900000000, 0.0000000000000000, -0.0004631300000000 ] - [ 0.0022210800000000, 0.0000000000000000, -0.0011713000000000 ] - [ -0.0016947500000000, 0.0000000000000000, -0.0004539700000000 ] - [ 0.0022102400000000, 0.0167232600000000, -0.0164215800000000 ] - [ 0.0003609600000000, 0.0002764200000000, -0.0002877000000000 ] - [ -0.0014691900000000, -0.0184648700000000, -0.0158694900000000 ] - [ 0.0004476400000000, -0.0001391900000000, 0.0003227900000000 ] - [ 0.0022102400000000, -0.0167232600000000, -0.0164215800000000 ] - [ 0.0003609600000000, -0.0002764200000000, -0.0002877000000000 ] - [ -0.0014691900000000, 0.0184648700000000, -0.0158694900000000 ] - [ 0.0004476400000000, 0.0001391900000000, 0.0003227900000000 ] - [ 0.0037106800000000, 0.0009324800000000, 0.0115527000000000 ] - [ 0.0017029700000000, -0.0004249400000000, 0.0167554500000000 ] - [ -0.0008543200000000, -0.0005643700000000, -0.0052461100000000 ] - [ -0.0001275500000000, -0.0005118300000000, -0.0056135800000000 ] - [ 0.0037106800000000, -0.0009324800000000, 0.0115527000000000 ] - [ 0.0017029700000000, 0.0004249400000000, 0.0167554500000000 ] - [ -0.0008543200000000, 0.0005643700000000, -0.0052461100000000 ] - [ -0.0001275500000000, 0.0005118300000000, -0.0056135800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0192339200000000, 0.0010139700000000, 0.0002822500000000 ] - [ -0.0050794800000000, -0.0000675500000000, -0.0005932100000000 ] - [ 0.0034087400000000, 0.0003179500000000, 0.0008379900000000 ] - [ -0.0035870500000000, -0.0000646800000000, 0.0000086800000000 ] - [ 0.0192344900000000, 0.0015954300000000, 0.0002876100000000 ] - [ -0.0050402100000000, -0.0000678100000000, -0.0006990900000000 ] - [ 0.0034423700000000, 0.0003187500000000, 0.0007257700000000 ] - [ -0.0035538800000000, -0.0000639000000000, -0.0001015900000000 ] - [ -0.0025705900000000, -0.0077663600000000, -0.0036014400000000 ] - [ -0.0045602100000000, 0.0102792300000000, 0.0047294600000000 ] - [ -0.0022150200000000, -0.0093078100000000, 0.0061693600000000 ] - [ -0.0034692200000000, 0.0061001200000000, -0.0030410400000000 ] - [ -0.0025551700000000, -0.0077675500000000, -0.0034816400000000 ] - [ -0.0045328900000000, 0.0103162700000000, 0.0048689900000000 ] - [ -0.0021703300000000, -0.0092955100000000, 0.0062462400000000 ] - [ -0.0034343400000000, 0.0061025700000000, -0.0029442800000000 ] - [ 0.0053074300000000, -0.0018606900000000, -0.0019043000000000 ] - [ -0.0048615000000000, 0.0007163200000000, 0.0006012600000000 ] - [ 0.0032068500000000, -0.0003428700000000, -0.0021015500000000 ] - [ -0.0045105500000000, 0.0002562900000000, 0.0036295800000000 ] - [ 0.0183750900000000, 0.0049252900000000, 0.0079805100000000 ] - [ -0.0151653400000000, -0.0000040200000000, 0.0021073400000000 ] - [ 0.0053341700000000, -0.0012536700000000, -0.0088135500000000 ] - [ -0.0105948500000000, 0.0011699500000000, 0.0105957700000000 ] - [ 0.0052465800000000, -0.0018420800000000, -0.0019261400000000 ] - [ -0.0048484200000000, 0.0007377300000000, 0.0005083600000000 ] - [ 0.0032121600000000, -0.0003264800000000, -0.0021818400000000 ] - [ -0.0044959300000000, 0.0002716400000000, 0.0035576500000000 ] - [ 0.0207887900000000, 0.0054290100000000, 0.0062933400000000 ] - [ -0.0152036400000000, 0.0000177300000000, 0.0022222900000000 ] - [ 0.0053133900000000, -0.0012380700000000, -0.0087251900000000 ] - [ -0.0106182700000000, 0.0011823000000000, 0.0106797900000000 ] - [ 0.0043997600000000, 0.0026008500000000, 0.0013217300000000 ] - [ -0.0046887400000000, -0.0005367700000000, -0.0020143700000000 ] - [ 0.0044154400000000, -0.0001053200000000, 0.0022169200000000 ] - [ -0.0043250500000000, 0.0000636000000000, -0.0024413900000000 ] - [ 0.0153442800000000, -0.0053249300000000, 0.0041811700000000 ] - [ -0.0154999800000000, 0.0001399300000000, -0.0041902800000000 ] - [ 0.0097996700000000, 0.0018560900000000, 0.0122634100000000 ] - [ -0.0100606300000000, -0.0010305400000000, -0.0062013300000000 ] - [ 0.0044630400000000, 0.0026165100000000, 0.0014500200000000 ] - [ -0.0046842900000000, -0.0005137100000000, -0.0019465700000000 ] - [ 0.0044327500000000, -0.0000938000000000, 0.0022891300000000 ] - [ -0.0043217700000000, 0.0000763200000000, -0.0023716600000000 ] - [ 0.0145908900000000, -0.0050318100000000, 0.0029101300000000 ] - [ -0.0155713200000000, 0.0001531000000000, -0.0042380100000000 ] - [ 0.0097880500000000, 0.0018601100000000, 0.0121378900000000 ] - [ -0.0100700400000000, -0.0010148000000000, -0.0062849400000000 ] - [ -0.0161425000000000, 0.0013202200000000, -0.0022443400000000 ] - [ 0.0052348800000000, 0.0001091700000000, -0.0003946800000000 ] - [ -0.0106337900000000, 0.0028206900000000, 0.0014044700000000 ] - [ 0.0054616700000000, -0.0003233000000000, -0.0004809500000000 ] - [ -0.0161964600000000, 0.0012827200000000, -0.0022009800000000 ] - [ 0.0051226800000000, 0.0001022000000000, -0.0003208700000000 ] - [ -0.0107313900000000, 0.0028078600000000, 0.0015261200000000 ] - [ 0.0053609500000000, -0.0003278500000000, -0.0004232700000000 ] - [ 0.0179035700000000, -0.0230495400000000, 0.0017569100000000 ] - [ 0.0133046800000000, 0.0141008500000000, 0.0037343600000000 ] - [ -0.0004359100000000, -0.0014995600000000, -0.0001040000000000 ] - [ 0.0006953300000000, 0.0011081200000000, -0.0008137900000000 ] - [ 0.0180309400000000, -0.0233933800000000, 0.0017246000000000 ] - [ 0.0130574300000000, 0.0139247900000000, 0.0036303100000000 ] - [ -0.0005420800000000, -0.0015023900000000, -0.0001726700000000 ] - [ 0.0005914200000000, 0.0011048900000000, -0.0008723300000000 ] - [ -0.1863555600000000, 0.0165100300000000, -0.0034007100000000 ] - [ 0.0264162700000000, -0.0009474700000000, 0.0041159400000000 ] - [ -0.0215442700000000, 0.0003787800000000, -0.0046025600000000 ] - [ 0.0183054600000000, 0.0004793800000000, -0.0001498500000000 ] - [ -0.0154651900000000, -0.0074118600000000, 0.0016525100000000 ] - [ 0.0109702100000000, 0.0009775600000000, 0.0008076700000000 ] - [ -0.0078673600000000, -0.0004415200000000, -0.0009828800000000 ] - [ 0.0099576900000000, -0.0000636100000000, -0.0000753800000000 ] - [ 0.0340242400000000, 0.0062116600000000, 0.0268478800000000 ] - [ 0.0341202400000000, -0.0084394300000000, -0.0488841600000000 ] - [ 0.0339282500000000, -0.0083944000000000, -0.0486143700000000 ] - [ 0.0340222900000000, 0.0062252400000000, 0.0269027500000000 ] - [ 0.0006144400000000, 0.0003564100000000, 0.0019340400000000 ] - [ 0.0005711700000000, 0.0002090900000000, -0.0022446300000000 ] - [ 0.0006089300000000, 0.0002130300000000, -0.0022693200000000 ] - [ 0.0005626300000000, 0.0003552700000000, 0.0019149300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0030062400000000, 0.0024012500000000, 0.0136638400000000 ] - [ -0.0002126500000000, 0.0000835900000000, -0.0006063700000000 ] - [ 0.0001311200000000, -0.0000335800000000, 0.0013728400000000 ] - [ -0.0000773600000000, -0.0000631400000000, 0.0005929200000000 ] - [ -0.0027002800000000, -0.0024306100000000, 0.0124820700000000 ] - [ -0.0001885600000000, 0.0000773800000000, -0.0007013500000000 ] - [ 0.0001554500000000, -0.0000396100000000, 0.0012744300000000 ] - [ -0.0000503200000000, -0.0000581300000000, 0.0004960100000000 ] - [ -0.0012027300000000, 0.0019054200000000, -0.0015039900000000 ] - [ 0.0008449900000000, 0.0016058800000000, -0.0017724500000000 ] - [ -0.0009294100000000, -0.0019733700000000, 0.0007523100000000 ] - [ 0.0004595400000000, -0.0016158200000000, 0.0005813500000000 ] - [ -0.0011687600000000, 0.0018407300000000, -0.0014046300000000 ] - [ 0.0008723100000000, 0.0015450800000000, -0.0016713300000000 ] - [ -0.0009067400000000, -0.0019956900000000, 0.0008602500000000 ] - [ 0.0004863700000000, -0.0016332800000000, 0.0006854800000000 ] - [ -0.0005079400000000, -0.0147843000000000, 0.0022764800000000 ] - [ 0.0011471700000000, -0.0015062000000000, 0.0001320800000000 ] - [ -0.0007190300000000, -0.0009239800000000, 0.0003407000000000 ] - [ -0.0003622600000000, -0.0003452700000000, 0.0006605800000000 ] - [ -0.0010403000000000, 0.0164181700000000, 0.0002820500000000 ] - [ 0.0030032600000000, 0.0015533500000000, -0.0011148400000000 ] - [ -0.0010678500000000, 0.0012917000000000, 0.0023596900000000 ] - [ -0.0015200200000000, 0.0005123000000000, 0.0022358300000000 ] - [ -0.0005031600000000, -0.0147928800000000, 0.0022052600000000 ] - [ 0.0011490400000000, -0.0014902100000000, 0.0000569600000000 ] - [ -0.0006939400000000, -0.0009132700000000, 0.0002847900000000 ] - [ -0.0003507400000000, -0.0003408300000000, 0.0005971800000000 ] - [ -0.0014189900000000, 0.0163359700000000, 0.0006051700000000 ] - [ 0.0029624000000000, 0.0015740900000000, -0.0010318400000000 ] - [ -0.0010953700000000, 0.0013021800000000, 0.0024465200000000 ] - [ -0.0015373400000000, 0.0005281300000000, 0.0023124000000000 ] - [ 0.0002062000000000, -0.0147861600000000, 0.0035151700000000 ] - [ -0.0002389400000000, -0.0004730800000000, -0.0003065700000000 ] - [ 0.0008526900000000, -0.0014774700000000, -0.0003017800000000 ] - [ 0.0004540900000000, -0.0004034200000000, 0.0007037000000000 ] - [ 0.0004247500000000, 0.0170028900000000, 0.0009303500000000 ] - [ -0.0022486300000000, 0.0004520000000000, -0.0009292400000000 ] - [ 0.0014989300000000, 0.0018518900000000, 0.0026799500000000 ] - [ 0.0016423700000000, 0.0005245600000000, 0.0018787400000000 ] - [ 0.0002223700000000, -0.0147847500000000, 0.0035711100000000 ] - [ -0.0002125700000000, -0.0004731600000000, -0.0002416900000000 ] - [ 0.0008592700000000, -0.0014645400000000, -0.0002217500000000 ] - [ 0.0004788100000000, -0.0004021000000000, 0.0007771800000000 ] - [ 0.0006826700000000, 0.0169441700000000, 0.0012529100000000 ] - [ -0.0022602000000000, 0.0004603100000000, -0.0009949900000000 ] - [ 0.0015025400000000, 0.0018707900000000, 0.0026398800000000 ] - [ 0.0016295900000000, 0.0005343400000000, 0.0018174600000000 ] - [ 0.0022316000000000, 0.0071833600000000, -0.0169834200000000 ] - [ -0.0000676300000000, 0.0003315700000000, -0.0003146800000000 ] - [ 0.0033033600000000, 0.0003561100000000, 0.0184260700000000 ] - [ -0.0000229000000000, -0.0003194000000000, 0.0001062700000000 ] - [ 0.0021066000000000, 0.0071863200000000, -0.0167173400000000 ] - [ -0.0001734300000000, 0.0003385600000000, -0.0002457300000000 ] - [ 0.0031599600000000, 0.0003732500000000, 0.0182323300000000 ] - [ -0.0001337500000000, -0.0003160200000000, 0.0001675800000000 ] - [ -0.0229099100000000, 0.0055410200000000, -0.0004771200000000 ] - [ 0.0112196400000000, 0.0027995700000000, 0.0009262200000000 ] - [ -0.0001468800000000, -0.0001173500000000, -0.0004734300000000 ] - [ 0.0001172500000000, -0.0000834300000000, -0.0005241500000000 ] - [ -0.0227076400000000, 0.0055446900000000, -0.0004867600000000 ] - [ 0.0109954900000000, 0.0028225900000000, 0.0008868800000000 ] - [ -0.0002468500000000, -0.0001100200000000, -0.0005407200000000 ] - [ 0.0000057800000000, -0.0000785500000000, -0.0005942100000000 ] - [ 0.0165196100000000, -0.1802235400000000, 0.0060211200000000 ] - [ -0.0009440500000000, -0.0019834600000000, 0.0048255100000000 ] - [ 0.0003791500000000, -0.0006340400000000, -0.0034110900000000 ] - [ 0.0004724600000000, 0.0006280500000000, -0.0029515600000000 ] - [ 0.0074104600000000, 0.1455742100000000, -0.0285659800000000 ] - [ -0.0009728100000000, 0.0012663400000000, 0.0016012100000000 ] - [ 0.0004399600000000, 0.0015995600000000, 0.0002688600000000 ] - [ 0.0000549300000000, -0.0001767600000000, -0.0013422500000000 ] - [ -0.0083675000000000, -0.0043790100000000, -0.0068869400000000 ] - [ 0.0061728500000000, -0.0043829600000000, -0.0091627000000000 ] - [ 0.0062616100000000, -0.0044133500000000, -0.0092610900000000 ] - [ -0.0084666200000000, -0.0044181800000000, -0.0069592200000000 ] - [ -0.0002250400000000, 0.0026683200000000, -0.0010372300000000 ] - [ -0.0003412700000000, 0.0026634500000000, -0.0000217800000000 ] - [ -0.0003732900000000, 0.0026761100000000, -0.0000059200000000 ] - [ -0.0001967600000000, 0.0026716900000000, -0.0010195600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005977300000000, -0.0044118000000000, 0.0212559300000000 ] - [ 0.0001572500000000, -0.0002858100000000, 0.0033279700000000 ] - [ 0.0002345700000000, 0.0001933800000000, -0.0060178100000000 ] - [ -0.0002153800000000, 0.0000647600000000, -0.0034693300000000 ] - [ 0.0006270700000000, -0.0040089300000000, 0.0212332000000000 ] - [ 0.0001911400000000, -0.0002910600000000, 0.0032168900000000 ] - [ 0.0002686100000000, 0.0001887800000000, -0.0061514300000000 ] - [ -0.0001781100000000, 0.0000617500000000, -0.0035840900000000 ] - [ -0.0056268400000000, -0.0111611900000000, -0.0014410700000000 ] - [ 0.0033146000000000, -0.0073262300000000, -0.0011450000000000 ] - [ 0.0036932200000000, 0.0063222200000000, -0.0049664100000000 ] - [ -0.0049597000000000, 0.0083436200000000, -0.0046677500000000 ] - [ -0.0055654400000000, -0.0111250100000000, -0.0013205300000000 ] - [ 0.0033570500000000, -0.0073246500000000, -0.0010378600000000 ] - [ 0.0037502800000000, 0.0063282400000000, -0.0048576400000000 ] - [ -0.0049556900000000, 0.0083474800000000, -0.0045676000000000 ] - [ -0.0018994300000000, -0.0004699000000000, 0.0046828800000000 ] - [ -0.0022622400000000, 0.0003750000000000, 0.0040580600000000 ] - [ 0.0019581000000000, -0.0005345300000000, -0.0041830300000000 ] - [ 0.0024055900000000, -0.0000882400000000, -0.0038920800000000 ] - [ -0.0022498000000000, -0.0062969700000000, 0.0134310000000000 ] - [ -0.0123408500000000, -0.0000295700000000, 0.0094652900000000 ] - [ 0.0038315400000000, -0.0009808500000000, -0.0152502000000000 ] - [ 0.0063286100000000, -0.0008574200000000, -0.0096874800000000 ] - [ -0.0019285000000000, -0.0004528200000000, 0.0046529900000000 ] - [ -0.0022488800000000, 0.0003938500000000, 0.0039819700000000 ] - [ 0.0019773800000000, -0.0005154400000000, -0.0042663500000000 ] - [ 0.0024172700000000, -0.0000674700000000, -0.0039744800000000 ] - [ -0.0012195600000000, -0.0060494400000000, 0.0128733600000000 ] - [ -0.0123139900000000, -0.0000094600000000, 0.0095400200000000 ] - [ 0.0037900000000000, -0.0009751400000000, -0.0152227300000000 ] - [ 0.0063276400000000, -0.0008446400000000, -0.0096194200000000 ] - [ 0.0017337200000000, -0.0000571800000000, 0.0062289500000000 ] - [ 0.0021513900000000, 0.0004609000000000, 0.0029906200000000 ] - [ -0.0004642400000000, -0.0003558700000000, -0.0046993500000000 ] - [ -0.0035335500000000, -0.0001421900000000, -0.0043718100000000 ] - [ -0.0044836400000000, -0.0057456900000000, 0.0225963500000000 ] - [ 0.0084334200000000, -0.0003750500000000, 0.0054800600000000 ] - [ -0.0019621800000000, -0.0006557300000000, -0.0143014000000000 ] - [ -0.0102269900000000, -0.0010618500000000, -0.0101522400000000 ] - [ 0.0017725600000000, -0.0000416500000000, 0.0063725100000000 ] - [ 0.0021596900000000, 0.0004775500000000, 0.0030687100000000 ] - [ -0.0004774600000000, -0.0003327300000000, -0.0046302300000000 ] - [ -0.0035287800000000, -0.0001225200000000, -0.0043067700000000 ] - [ -0.0063349600000000, -0.0052234500000000, 0.0201006700000000 ] - [ 0.0084306600000000, -0.0003617900000000, 0.0054096500000000 ] - [ -0.0019229100000000, -0.0006358000000000, -0.0143535900000000 ] - [ -0.0102197200000000, -0.0010466200000000, -0.0102088200000000 ] - [ -0.0047294700000000, -0.0191584600000000, 0.0163236700000000 ] - [ 0.0009625700000000, -0.0015142900000000, 0.0002431200000000 ] - [ -0.0004791500000000, 0.0164535200000000, 0.0158584900000000 ] - [ 0.0001363200000000, 0.0012516600000000, -0.0003467700000000 ] - [ -0.0049009200000000, -0.0194283100000000, 0.0166019900000000 ] - [ 0.0008623500000000, -0.0015146900000000, 0.0003062100000000 ] - [ -0.0005931800000000, 0.0162085400000000, 0.0157218700000000 ] - [ 0.0000312700000000, 0.0012506300000000, -0.0002792100000000 ] - [ -0.0007092900000000, -0.0018082900000000, -0.0166829900000000 ] - [ -0.0006988900000000, -0.0026768600000000, -0.0114923500000000 ] - [ 0.0002432000000000, 0.0000687900000000, 0.0056351400000000 ] - [ 0.0004913700000000, 0.0006350600000000, 0.0052720700000000 ] - [ -0.0008716300000000, -0.0018182100000000, -0.0167986100000000 ] - [ -0.0007872000000000, -0.0026903200000000, -0.0115543700000000 ] - [ 0.0001465200000000, 0.0000632500000000, 0.0055752300000000 ] - [ 0.0003807900000000, 0.0006294600000000, 0.0052064800000000 ] - [ -0.0034431400000000, 0.0060699200000000, -0.1854082800000000 ] - [ 0.0041199400000000, 0.0048246700000000, -0.0205283300000000 ] - [ -0.0046057700000000, -0.0034106300000000, 0.0259810700000000 ] - [ -0.0001566600000000, -0.0029497600000000, 0.0176527000000000 ] - [ 0.0016543700000000, 0.0285637500000000, -0.0216331500000000 ] - [ 0.0008064900000000, -0.0016000100000000, -0.0076717900000000 ] - [ -0.0009780100000000, -0.0002696600000000, 0.0105927500000000 ] - [ -0.0000794800000000, 0.0013399000000000, 0.0094927400000000 ] - [ 0.0486363600000000, 0.0091953600000000, 0.0328066300000000 ] - [ -0.0268418500000000, 0.0069163000000000, 0.0328704800000000 ] - [ -0.0269155100000000, 0.0069293700000000, 0.0328667300000000 ] - [ 0.0488651300000000, 0.0092308500000000, 0.0329294400000000 ] - [ 0.0022691100000000, -0.0000196500000000, 0.0007247900000000 ] - [ -0.0019254400000000, -0.0010251700000000, 0.0007317300000000 ] - [ -0.0019222000000000, -0.0010311700000000, 0.0006878800000000 ] - [ 0.0022417200000000, -0.0000084300000000, 0.0006940900000000 ]