# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f5ace85-b24b-4b63-8949-53e63049bbf7/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 Cs3Bi2Br9 / C2/c (15) / materials id 680674](https://mdr.nims.go.jp/datasets/fb5f4be5-f562-4546-a9c2-6172b9de5e13) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.855719200000000, -3.958681845000000, 0.046060210000000 ] # a - [ 6.855719200000000, 3.958681845000000, 0.046060210000000 ] # b - [ -0.151798990000000, 0.000000000000000, 19.598320560000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333661580000000, 0.333591660000000, 0.669758370000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.666408340000000, 0.666338420000000, 0.830241630000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.333591660000000, 0.333661580000000, 0.169758370000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.666338420000000, 0.666408340000000, 0.330241630000000 ] mass: 132.905452 - symbol: Bi # 7 coordinates: [ 0.333290060000000, 0.333227120000000, 0.904938100000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.666772880000000, 0.666709940000000, 0.595061900000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.333227120000000, 0.333290060000000, 0.404938100000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.666709940000000, 0.666772880000000, 0.095061900000000 ] mass: 208.980400 - symbol: Br # 11 coordinates: [ 0.329762030000000, 0.835095050000000, 0.169644670000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.670016540000000, 0.165103800000000, 0.330274270000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.835095050000000, 0.329762030000000, 0.669644670000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.835033660000000, 0.835202620000000, 0.169962330000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.164797380000000, 0.164966340000000, 0.330037670000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.164966340000000, 0.164797380000000, 0.830037670000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.164904950000000, 0.670237970000000, 0.330355330000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.670237970000000, 0.164904950000000, 0.830355330000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.165103800000000, 0.670016540000000, 0.830274270000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.834896200000000, 0.329983460000000, 0.169725730000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.329983460000000, 0.834896200000000, 0.669725730000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.835202620000000, 0.835033660000000, 0.669962330000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.072928013477402, -0.126304668972457, 0.000564864665556 ] # a* - [ 0.072928013477402, 0.126304668972457, 0.000564864665556 ] # b* - [ -0.000342792598516, 0.000000000000000, 0.051022125154471 ] # c*unit_cell: lattice: - [ 13.711438400000000, 0.000000000000000, 0.092120420000000 ] # a - [ 0.000000000000000, 7.917363690000000, 0.000000000000000 ] # b - [ -0.151798990000000, 0.000000000000000, 19.598320560000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.833626620000000, 0.499965040000000, 0.669758370000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.166373380000000, 0.499965040000000, 0.830241630000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.833626620000000, 0.500034960000000, 0.169758370000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.166373380000000, 0.500034960000000, 0.330241630000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.333626620000000, 0.999965040000000, 0.669758370000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.666373380000000, 0.999965040000000, 0.830241630000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.333626620000000, 0.000034960000000, 0.169758370000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.666373380000000, 0.000034960000000, 0.330241630000000 ] mass: 132.905452 reduced_to: 6 - symbol: Bi # 13 coordinates: [ 0.833258590000000, 0.499968530000000, 0.904938100000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.166741410000000, 0.499968530000000, 0.595061900000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.833258590000000, 0.500031470000000, 0.404938100000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.166741410000000, 0.500031470000000, 0.095061900000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.333258590000000, 0.999968530000000, 0.904938100000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 18 coordinates: [ 0.666741410000000, 0.999968530000000, 0.595061900000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 19 coordinates: [ 0.333258590000000, 0.000031470000000, 0.404938100000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 20 coordinates: [ 0.666741410000000, 0.000031470000000, 0.095061900000000 ] mass: 208.980400 reduced_to: 16 - symbol: Br # 21 coordinates: [ 0.082428540000000, 0.752666510000000, 0.169644670000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.917560170000000, 0.247543630000000, 0.330274270000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.082428540000000, 0.247333490000000, 0.669644670000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.335118140000000, 0.500084480000000, 0.169962330000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.664881860000000, 0.500084480000000, 0.330037670000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.664881860000000, 0.499915520000000, 0.830037670000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.917571460000000, 0.752666510000000, 0.330355330000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.917571460000000, 0.247333490000000, 0.830355330000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.917560170000000, 0.752456370000000, 0.830274270000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.082439830000000, 0.247543630000000, 0.169725730000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.082439830000000, 0.752456370000000, 0.669725730000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.335118140000000, 0.499915520000000, 0.669962330000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.582428540000000, 0.252666510000000, 0.169644670000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 40 coordinates: [ 0.417560170000000, 0.747543630000000, 0.330274270000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 41 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 42 coordinates: [ 0.582428540000000, 0.747333490000000, 0.669644670000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 43 coordinates: [ 0.835118140000000, 0.000084480000000, 0.169962330000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 44 coordinates: [ 0.164881860000000, 0.000084480000000, 0.330037670000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 45 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 46 coordinates: [ 0.164881860000000, 0.999915520000000, 0.830037670000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 47 coordinates: [ 0.417571460000000, 0.252666510000000, 0.330355330000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 48 coordinates: [ 0.417571460000000, 0.747333490000000, 0.830355330000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 49 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 50 coordinates: [ 0.417560170000000, 0.252456370000000, 0.830274270000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 51 coordinates: [ 0.582439830000000, 0.747543630000000, 0.169725730000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 52 coordinates: [ 0.582439830000000, 0.252456370000000, 0.669725730000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 54 coordinates: [ 0.835118140000000, 0.999915520000000, 0.669962330000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 38supercell: lattice: - [ 13.711438400000000, 0.000000000000000, 0.092120420000000 ] # a - [ 0.000000000000000, 15.834727380000000, 0.000000000000000 ] # b - [ -0.151798990000000, 0.000000000000000, 19.598320560000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.833626620000000, 0.249982520000000, 0.669758370000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.833626620000000, 0.749982520000000, 0.669758370000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.166373380000000, 0.249982520000000, 0.830241630000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.166373380000000, 0.749982520000000, 0.830241630000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.833626620000000, 0.250017480000000, 0.169758370000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.833626620000000, 0.750017480000000, 0.169758370000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.166373380000000, 0.250017480000000, 0.330241630000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.166373380000000, 0.750017480000000, 0.330241630000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.333626620000000, 0.499982520000000, 0.669758370000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.333626620000000, 0.999982520000000, 0.669758370000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 17 coordinates: [ 0.666373380000000, 0.499982520000000, 0.830241630000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.666373380000000, 0.999982520000000, 0.830241630000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.333626620000000, 0.000017480000000, 0.169758370000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.333626620000000, 0.500017480000000, 0.169758370000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 23 coordinates: [ 0.666373380000000, 0.000017480000000, 0.330241630000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 24 coordinates: [ 0.666373380000000, 0.500017480000000, 0.330241630000000 ] mass: 132.905452 reduced_to: 11 - symbol: Bi # 25 coordinates: [ 0.833258590000000, 0.249984265000000, 0.904938100000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.833258590000000, 0.749984265000000, 0.904938100000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.166741410000000, 0.249984265000000, 0.595061900000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.166741410000000, 0.749984265000000, 0.595061900000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 29 coordinates: [ 0.833258590000000, 0.250015735000000, 0.404938100000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.833258590000000, 0.750015735000000, 0.404938100000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.166741410000000, 0.250015735000000, 0.095061900000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 32 coordinates: [ 0.166741410000000, 0.750015735000000, 0.095061900000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 33 coordinates: [ 0.333258590000000, 0.499984265000000, 0.904938100000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 34 coordinates: [ 0.333258590000000, 0.999984265000000, 0.904938100000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 35 coordinates: [ 0.666741410000000, 0.499984265000000, 0.595061900000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 36 coordinates: [ 0.666741410000000, 0.999984265000000, 0.595061900000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 37 coordinates: [ 0.333258590000000, 0.000015735000000, 0.404938100000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 38 coordinates: [ 0.333258590000000, 0.500015735000000, 0.404938100000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 39 coordinates: [ 0.666741410000000, 0.000015735000000, 0.095061900000000 ] mass: 208.980400 reduced_to: 31 - symbol: Bi # 40 coordinates: [ 0.666741410000000, 0.500015735000000, 0.095061900000000 ] mass: 208.980400 reduced_to: 31 - symbol: Br # 41 coordinates: [ 0.082428540000000, 0.376333255000000, 0.169644670000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.082428540000000, 0.876333255000000, 0.169644670000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.917560170000000, 0.123771815000000, 0.330274270000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.917560170000000, 0.623771815000000, 0.330274270000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 45 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.082428540000000, 0.123666745000000, 0.669644670000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.082428540000000, 0.623666745000000, 0.669644670000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 49 coordinates: [ 0.335118140000000, 0.250042240000000, 0.169962330000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.335118140000000, 0.750042240000000, 0.169962330000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.664881860000000, 0.250042240000000, 0.330037670000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.664881860000000, 0.750042240000000, 0.330037670000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 53 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.664881860000000, 0.249957760000000, 0.830037670000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.664881860000000, 0.749957760000000, 0.830037670000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.917571460000000, 0.376333255000000, 0.330355330000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.917571460000000, 0.876333255000000, 0.330355330000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.917571460000000, 0.123666745000000, 0.830355330000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.917571460000000, 0.623666745000000, 0.830355330000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.917560170000000, 0.376228185000000, 0.830274270000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.917560170000000, 0.876228185000000, 0.830274270000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 65 coordinates: [ 0.082439830000000, 0.123771815000000, 0.169725730000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.082439830000000, 0.623771815000000, 0.169725730000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.082439830000000, 0.376228185000000, 0.669725730000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.082439830000000, 0.876228185000000, 0.669725730000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 69 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.335118140000000, 0.249957760000000, 0.669962330000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 72 coordinates: [ 0.335118140000000, 0.749957760000000, 0.669962330000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 73 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 75 - symbol: Br # 76 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 75 - symbol: Br # 77 coordinates: [ 0.582428540000000, 0.126333255000000, 0.169644670000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 78 coordinates: [ 0.582428540000000, 0.626333255000000, 0.169644670000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 79 coordinates: [ 0.417560170000000, 0.373771815000000, 0.330274270000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 80 coordinates: [ 0.417560170000000, 0.873771815000000, 0.330274270000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 81 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 82 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 83 coordinates: [ 0.582428540000000, 0.373666745000000, 0.669644670000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 84 coordinates: [ 0.582428540000000, 0.873666745000000, 0.669644670000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 85 coordinates: [ 0.835118140000000, 0.000042240000000, 0.169962330000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 86 coordinates: [ 0.835118140000000, 0.500042240000000, 0.169962330000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 87 coordinates: [ 0.164881860000000, 0.000042240000000, 0.330037670000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 88 coordinates: [ 0.164881860000000, 0.500042240000000, 0.330037670000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 89 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 90 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 91 coordinates: [ 0.164881860000000, 0.499957760000000, 0.830037670000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 92 coordinates: [ 0.164881860000000, 0.999957760000000, 0.830037670000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 93 coordinates: [ 0.417571460000000, 0.126333255000000, 0.330355330000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 94 coordinates: [ 0.417571460000000, 0.626333255000000, 0.330355330000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 95 coordinates: [ 0.417571460000000, 0.373666745000000, 0.830355330000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 96 coordinates: [ 0.417571460000000, 0.873666745000000, 0.830355330000000 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 97 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 98 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 99 coordinates: [ 0.417560170000000, 0.126228185000000, 0.830274270000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 100 coordinates: [ 0.417560170000000, 0.626228185000000, 0.830274270000000 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 101 coordinates: [ 0.582439830000000, 0.373771815000000, 0.169725730000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 102 coordinates: [ 0.582439830000000, 0.873771815000000, 0.169725730000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 103 coordinates: [ 0.582439830000000, 0.126228185000000, 0.669725730000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 104 coordinates: [ 0.582439830000000, 0.626228185000000, 0.669725730000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 105 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 106 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 107 coordinates: [ 0.835118140000000, 0.499957760000000, 0.669962330000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 108 coordinates: [ 0.835118140000000, 0.999957760000000, 0.669962330000000 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 109 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 110 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 111 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 75 - symbol: Br # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 75displacements:- atom: 1 displacement: [ 0.0099997743158356, 0.0000000000000000, 0.0000671835720664 ] forces: - [ -0.0061044500000000, -0.0000780900000000, -0.0048860300000000 ] - [ -0.0003191400000000, -0.0000959500000000, -0.0001858300000000 ] - [ 0.0005783500000000, -0.0000000200000000, 0.0004943900000000 ] - [ 0.0001336700000000, -0.0000003100000000, 0.0001229800000000 ] - [ 0.0006822300000000, -0.0000964600000000, 0.0008219800000000 ] - [ 0.0002226600000000, -0.0000964800000000, 0.0002360000000000 ] - [ 0.0001029500000000, -0.0000004400000000, -0.0000951400000000 ] - [ 0.0000196600000000, -0.0000001600000000, 0.0000239000000000 ] - [ -0.0001929800000000, 0.0000958200000000, -0.0001193700000000 ] - [ -0.0001857500000000, 0.0000960000000000, -0.0000894400000000 ] - [ 0.0002510200000000, 0.0000959000000000, -0.0000084500000000 ] - [ 0.0001465400000000, 0.0000956700000000, 0.0001935200000000 ] - [ 0.0003708700000000, 0.0000127800000000, -0.0000886900000000 ] - [ 0.0003709400000000, -0.0002051400000000, -0.0000886100000000 ] - [ -0.0002125500000000, -0.0003555800000000, -0.0002267900000000 ] - [ -0.0002116800000000, 0.0003556000000000, -0.0002258200000000 ] - [ 0.0001101700000000, -0.0003811200000000, -0.0001062900000000 ] - [ 0.0001099400000000, 0.0001885900000000, -0.0001063800000000 ] - [ 0.0000106900000000, -0.0000439400000000, 0.0001217600000000 ] - [ 0.0000116500000000, 0.0000438100000000, 0.0001215800000000 ] - [ -0.0001799600000000, 0.0000974100000000, -0.0001428300000000 ] - [ -0.0001802700000000, 0.0000946900000000, -0.0001427200000000 ] - [ 0.0002567300000000, 0.0001008500000000, 0.0003268300000000 ] - [ 0.0002563000000000, 0.0000906400000000, 0.0003264300000000 ] - [ -0.0118256400000000, -0.0000918500000000, 0.0086443500000000 ] - [ -0.0095506700000000, -0.0000918200000000, 0.0086390500000000 ] - [ 0.0128790900000000, -0.0000921000000000, -0.0107491300000000 ] - [ 0.0095334400000000, -0.0000928900000000, -0.0087207900000000 ] - [ -0.0110634200000000, 0.0000904800000000, 0.0086856100000000 ] - [ -0.0097240600000000, 0.0000921400000000, 0.0090602100000000 ] - [ 0.0093555600000000, 0.0000913400000000, -0.0086115400000000 ] - [ 0.0093692300000000, 0.0000890700000000, -0.0085883000000000 ] - [ -0.0090196500000000, -0.0001747000000000, 0.0086690300000000 ] - [ -0.0090161900000000, -0.0000064700000000, 0.0086686900000000 ] - [ 0.0085649900000000, -0.0023049600000000, -0.0074280100000000 ] - [ 0.0085656700000000, 0.0021212700000000, -0.0074273200000000 ] - [ -0.0088633600000000, -0.0002931400000000, 0.0084414200000000 ] - [ -0.0088632500000000, 0.0004761400000000, 0.0084412000000000 ] - [ 0.0094193400000000, 0.0000612400000000, -0.0085424300000000 ] - [ 0.0094186000000000, 0.0001233500000000, -0.0085420700000000 ] - [ 0.0008681100000000, -0.0028217800000000, -0.0017074400000000 ] - [ 0.0008757400000000, -0.0028183100000000, -0.0017205100000000 ] - [ -0.0005400900000000, 0.0022183100000000, 0.0022948200000000 ] - [ -0.0006314500000000, 0.0021494400000000, 0.0022540500000000 ] - [ 0.0001689300000000, 0.0000704300000000, -0.0000310700000000 ] - [ 0.0000249800000000, 0.0000000500000000, 0.0000590400000000 ] - [ 0.0004402300000000, 0.0021304500000000, -0.0010735700000000 ] - [ 0.0008499900000000, 0.0027154500000000, -0.0016791000000000 ] - [ -0.0035174700000000, -0.0001375500000000, -0.0009160000000000 ] - [ -0.0035281300000000, -0.0001375200000000, -0.0009507200000000 ] - [ 0.0038787500000000, -0.0001381900000000, 0.0011688800000000 ] - [ 0.0035281100000000, -0.0001378900000000, 0.0010021100000000 ] - [ 0.0004827500000000, 0.0000951200000000, -0.0003558400000000 ] - [ 0.0002608100000000, 0.0004080800000000, -0.0003400600000000 ] - [ 0.0050268500000000, 0.0001373300000000, 0.0014906000000000 ] - [ 0.0036523300000000, 0.0001371500000000, 0.0011197000000000 ] - [ -0.0006477100000000, -0.0027340000000000, 0.0017366800000000 ] - [ -0.0007398900000000, -0.0026658900000000, 0.0016965900000000 ] - [ -0.0001424200000000, 0.0023774200000000, 0.0015948600000000 ] - [ -0.0008026400000000, 0.0027961200000000, 0.0018031300000000 ] - [ 0.0005870100000000, -0.0000001700000000, 0.0007498000000000 ] - [ 0.0001282400000000, -0.0000001600000000, 0.0001180600000000 ] - [ -0.0000327900000000, -0.0018592800000000, 0.0021591200000000 ] - [ -0.0006946400000000, -0.0022809500000000, 0.0023638900000000 ] - [ 0.0007597800000000, 0.0023054200000000, -0.0022677300000000 ] - [ 0.0007680900000000, 0.0023028900000000, -0.0022816000000000 ] - [ 0.0003337200000000, -0.0016133800000000, -0.0016309500000000 ] - [ 0.0007415700000000, -0.0021992900000000, -0.0022366200000000 ] - [ 0.0004824400000000, -0.0000952800000000, -0.0003557400000000 ] - [ 0.0002609300000000, -0.0004087200000000, -0.0003403400000000 ] - [ -0.0043507000000000, 0.0001376700000000, -0.0011813400000000 ] - [ -0.0036232200000000, 0.0001377000000000, -0.0009886200000000 ] - [ 0.0001691600000000, -0.0000712200000000, -0.0000315900000000 ] - [ 0.0000249700000000, -0.0000007000000000, 0.0000589100000000 ] - [ 0.0002864200000000, -0.0000001400000000, 0.0001893300000000 ] - [ 0.0000472800000000, -0.0000002600000000, 0.0000668000000000 ] - [ 0.0008675500000000, -0.0028239900000000, -0.0017171200000000 ] - [ 0.0008741100000000, -0.0028457200000000, -0.0017384500000000 ] - [ -0.0008225100000000, 0.0023360400000000, 0.0023807300000000 ] - [ -0.0008840100000000, 0.0024962800000000, 0.0024772000000000 ] - [ -0.0000319000000000, -0.0000160500000000, 0.0000230200000000 ] - [ -0.0000205900000000, -0.0000136900000000, 0.0000522800000000 ] - [ 0.0015844300000000, 0.0038664100000000, -0.0024061500000000 ] - [ 0.0008507900000000, 0.0025908800000000, -0.0016768600000000 ] - [ -0.0035704200000000, -0.0001360700000000, -0.0009879900000000 ] - [ -0.0035697500000000, -0.0001391000000000, -0.0009877900000000 ] - [ 0.0035073700000000, -0.0001084400000000, 0.0010515600000000 ] - [ 0.0035076600000000, -0.0001675500000000, 0.0010516400000000 ] - [ -0.0004944600000000, -0.0005592800000000, 0.0006746500000000 ] - [ -0.0000451100000000, 0.0000211400000000, 0.0000703600000000 ] - [ 0.0033668500000000, 0.0000778900000000, 0.0009017100000000 ] - [ 0.0033661500000000, 0.0001962300000000, 0.0009013000000000 ] - [ -0.0009306700000000, -0.0028525300000000, 0.0018227000000000 ] - [ -0.0009922800000000, -0.0030126200000000, 0.0019190600000000 ] - [ -0.0010286000000000, 0.0028976900000000, 0.0018818400000000 ] - [ -0.0009241000000000, 0.0028529100000000, 0.0018338200000000 ] - [ -0.0002714400000000, -0.0000632400000000, -0.0002333300000000 ] - [ -0.0002712600000000, 0.0000629800000000, -0.0002332500000000 ] - [ -0.0009209500000000, -0.0023829400000000, 0.0024429500000000 ] - [ -0.0008157400000000, -0.0023371900000000, 0.0023941700000000 ] - [ 0.0007591700000000, 0.0023072600000000, -0.0022776100000000 ] - [ 0.0007654600000000, 0.0023285600000000, -0.0022981800000000 ] - [ 0.0014741600000000, -0.0033516100000000, -0.0029645500000000 ] - [ 0.0007427800000000, -0.0020755300000000, -0.0022344600000000 ] - [ -0.0004945300000000, 0.0005587300000000, 0.0006746400000000 ] - [ -0.0000453600000000, -0.0000209500000000, 0.0000708100000000 ] - [ -0.0029887200000000, 0.0003404100000000, -0.0008661400000000 ] - [ -0.0029888000000000, -0.0000648900000000, -0.0008662600000000 ] - [ -0.0000319300000000, 0.0000157500000000, 0.0000229500000000 ] - [ -0.0000206400000000, 0.0000131800000000, 0.0000523200000000 ] - [ -0.0000634000000000, -0.0000085900000000, 0.0000166100000000 ] - [ -0.0000626400000000, 0.0000081400000000, 0.0000173600000000 ]- atom: 1 displacement: [ -0.0099997743158356, 0.0000000000000000, -0.0000671835720664 ] forces: - [ 0.0075104500000000, -0.0000999700000000, 0.0013774100000000 ] - [ -0.0000860600000000, -0.0000957900000000, -0.0001282400000000 ] - [ -0.0005954300000000, -0.0000002100000000, -0.0004697700000000 ] - [ -0.0001496400000000, 0.0000001100000000, -0.0000944800000000 ] - [ -0.0003073700000000, -0.0000960300000000, -0.0004479100000000 ] - [ 0.0001497500000000, -0.0000960700000000, 0.0001340400000000 ] - [ -0.0001197300000000, 0.0000000200000000, 0.0001248000000000 ] - [ -0.0000361900000000, 0.0000001100000000, 0.0000046100000000 ] - [ -0.0002120100000000, 0.0000962200000000, -0.0001926500000000 ] - [ -0.0002189700000000, 0.0000962500000000, -0.0002231400000000 ] - [ 0.0001204200000000, 0.0000959800000000, 0.0003795900000000 ] - [ 0.0002255300000000, 0.0000960200000000, 0.0001765600000000 ] - [ -0.0007759700000000, -0.0002040800000000, -0.0002239800000000 ] - [ -0.0007759900000000, 0.0000124000000000, -0.0002241900000000 ] - [ 0.0001937800000000, 0.0003568200000000, 0.0002549500000000 ] - [ 0.0001937300000000, -0.0003563900000000, 0.0002545800000000 ] - [ 0.0002628500000000, 0.0001904700000000, 0.0004771600000000 ] - [ 0.0002628300000000, -0.0003828000000000, 0.0004771900000000 ] - [ -0.0000275700000000, 0.0000442900000000, -0.0000932900000000 ] - [ -0.0000274100000000, -0.0000440800000000, -0.0000932900000000 ] - [ -0.0002246200000000, 0.0000949400000000, -0.0001702100000000 ] - [ -0.0002246400000000, 0.0000975000000000, -0.0001702300000000 ] - [ 0.0001163200000000, 0.0000916100000000, 0.0000441400000000 ] - [ 0.0001163900000000, 0.0001002800000000, 0.0000440600000000 ] - [ -0.0069726900000000, -0.0000903700000000, 0.0086121200000000 ] - [ -0.0092582600000000, -0.0000914700000000, 0.0086178500000000 ] - [ 0.0059111000000000, -0.0000913000000000, -0.0064698100000000 ] - [ 0.0092411700000000, -0.0000916000000000, -0.0084795400000000 ] - [ -0.0077453500000000, 0.0000914300000000, 0.0085815700000000 ] - [ -0.0090842500000000, 0.0000920200000000, 0.0081967400000000 ] - [ 0.0094196000000000, 0.0000916500000000, -0.0085874500000000 ] - [ 0.0094056400000000, 0.0000914200000000, -0.0086108200000000 ] - [ -0.0097915500000000, -0.0000063200000000, 0.0085896500000000 ] - [ -0.0097908800000000, -0.0001766400000000, 0.0085898200000000 ] - [ 0.0102294400000000, 0.0021295800000000, -0.0097814500000000 ] - [ 0.0102288400000000, -0.0023116900000000, -0.0097820600000000 ] - [ -0.0099446400000000, 0.0004755800000000, 0.0088152000000000 ] - [ -0.0099444500000000, -0.0002921000000000, 0.0088145600000000 ] - [ 0.0093575400000000, 0.0001229300000000, -0.0086560000000000 ] - [ 0.0093572400000000, 0.0000606900000000, -0.0086558600000000 ] - [ 0.0008400300000000, -0.0028297200000000, -0.0017838600000000 ] - [ 0.0008320200000000, -0.0028327700000000, -0.0017702400000000 ] - [ -0.0009833800000000, 0.0024003200000000, 0.0023705500000000 ] - [ -0.0008923900000000, 0.0024700900000000, 0.0024124200000000 ] - [ -0.0001854700000000, -0.0000703200000000, 0.0000592700000000 ] - [ -0.0000409000000000, 0.0000001500000000, -0.0000308800000000 ] - [ 0.0013117500000000, 0.0034939300000000, -0.0024161900000000 ] - [ 0.0008581500000000, 0.0029354700000000, -0.0018145900000000 ] - [ -0.0036246500000000, -0.0001373400000000, -0.0010785300000000 ] - [ -0.0036134500000000, -0.0001372800000000, -0.0010435400000000 ] - [ 0.0032290600000000, -0.0001376800000000, 0.0008810300000000 ] - [ 0.0035810600000000, -0.0001376700000000, 0.0010494300000000 ] - [ -0.0005047800000000, -0.0001012600000000, 0.0003780500000000 ] - [ -0.0002787600000000, -0.0004100000000000, 0.0003708200000000 ] - [ 0.0020626600000000, 0.0001372400000000, 0.0005778800000000 ] - [ 0.0034568600000000, 0.0001374300000000, 0.0009321600000000 ] - [ -0.0010918600000000, -0.0029162900000000, 0.0018127500000000 ] - [ -0.0010007000000000, -0.0029860300000000, 0.0018543000000000 ] - [ -0.0015978600000000, 0.0032726900000000, 0.0019582700000000 ] - [ -0.0009375400000000, 0.0028548300000000, 0.0017453300000000 ] - [ -0.0005858500000000, 0.0000000500000000, -0.0007366400000000 ] - [ -0.0001442100000000, 0.0000000300000000, -0.0000893500000000 ] - [ -0.0014912800000000, -0.0027596100000000, 0.0025151200000000 ] - [ -0.0008294200000000, -0.0023388200000000, 0.0023057600000000 ] - [ 0.0007318300000000, 0.0023139300000000, -0.0023443500000000 ] - [ 0.0007236100000000, 0.0023167000000000, -0.0023305500000000 ] - [ 0.0012018000000000, -0.0029791500000000, -0.0029746900000000 ] - [ 0.0007501200000000, -0.0024195700000000, -0.0023725000000000 ] - [ -0.0005045100000000, 0.0001012600000000, 0.0003782400000000 ] - [ -0.0002787500000000, 0.0004100100000000, 0.0003706000000000 ] - [ -0.0027883400000000, 0.0001376000000000, -0.0008112900000000 ] - [ -0.0035186500000000, 0.0001379500000000, -0.0010056700000000 ] - [ -0.0001851900000000, 0.0000702000000000, 0.0000590700000000 ] - [ -0.0000409400000000, -0.0000001300000000, -0.0000309300000000 ] - [ -0.0003044000000000, 0.0000000700000000, -0.0001624100000000 ] - [ -0.0000634900000000, 0.0000000200000000, -0.0000381500000000 ] - [ 0.0008400600000000, -0.0028277300000000, -0.0017742100000000 ] - [ 0.0008335800000000, -0.0028057400000000, -0.0017529000000000 ] - [ -0.0007017000000000, 0.0022829900000000, 0.0022859000000000 ] - [ -0.0006402200000000, 0.0021230700000000, 0.0021895300000000 ] - [ 0.0000156800000000, 0.0000158400000000, 0.0000050300000000 ] - [ 0.0000046700000000, 0.0000141300000000, -0.0000243800000000 ] - [ 0.0000767000000000, 0.0017992800000000, -0.0010811700000000 ] - [ 0.0008551200000000, 0.0030598200000000, -0.0018153900000000 ] - [ -0.0035716600000000, -0.0001389100000000, -0.0010072900000000 ] - [ -0.0035716200000000, -0.0001357400000000, -0.0010073500000000 ] - [ 0.0036013800000000, -0.0001671700000000, 0.0010001100000000 ] - [ 0.0036013000000000, -0.0001083900000000, 0.0010002800000000 ] - [ 0.0004773700000000, 0.0005573700000000, -0.0006436800000000 ] - [ 0.0000289100000000, -0.0000210800000000, -0.0000420100000000 ] - [ 0.0037424800000000, 0.0001964000000000, 0.0011503300000000 ] - [ 0.0037426200000000, 0.0000785300000000, 0.0011503000000000 ] - [ -0.0008097300000000, -0.0027988300000000, 0.0017279600000000 ] - [ -0.0007485200000000, -0.0026389000000000, 0.0016320200000000 ] - [ -0.0007114100000000, 0.0027524000000000, 0.0016654300000000 ] - [ -0.0008165000000000, 0.0027985700000000, 0.0017143000000000 ] - [ 0.0002533700000000, 0.0000633100000000, 0.0002615700000000 ] - [ 0.0002533300000000, -0.0000633500000000, 0.0002617600000000 ] - [ -0.0006029700000000, -0.0022360900000000, 0.0022255800000000 ] - [ -0.0007081900000000, -0.0022824900000000, 0.0022747800000000 ] - [ 0.0007319000000000, 0.0023119100000000, -0.0023346900000000 ] - [ 0.0007255400000000, 0.0022901400000000, -0.0023133400000000 ] - [ -0.0000293300000000, -0.0012830300000000, -0.0016390900000000 ] - [ 0.0007468300000000, -0.0025434900000000, -0.0023734900000000 ] - [ 0.0004776200000000, -0.0005574000000000, -0.0006439800000000 ] - [ 0.0000288200000000, 0.0000211500000000, -0.0000419600000000 ] - [ -0.0041593700000000, -0.0000626900000000, -0.0011305800000000 ] - [ -0.0041594500000000, 0.0003382600000000, -0.0011306000000000 ] - [ 0.0000157600000000, -0.0000159900000000, 0.0000049800000000 ] - [ 0.0000046600000000, -0.0000140000000000, -0.0000243900000000 ] - [ 0.0000458600000000, 0.0000084600000000, 0.0000108200000000 ] - [ 0.0000459800000000, -0.0000083400000000, 0.0000109100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003570200000000, -0.0061706500000000, -0.0000049800000000 ] - [ -0.0001926500000000, 0.0007102400000000, -0.0001707300000000 ] - [ 0.0000018900000000, -0.0004447400000000, -0.0000014200000000 ] - [ 0.0000016300000000, 0.0002832700000000, -0.0000018400000000 ] - [ 0.0001949700000000, -0.0004325500000000, 0.0001673200000000 ] - [ 0.0001959000000000, 0.0000466700000000, 0.0001677600000000 ] - [ 0.0000016600000000, -0.0000510700000000, -0.0000015900000000 ] - [ 0.0000012100000000, 0.0000691200000000, -0.0000016200000000 ] - [ -0.0001926700000000, 0.0000836100000000, -0.0001708800000000 ] - [ -0.0001926200000000, 0.0001279200000000, -0.0001706600000000 ] - [ 0.0001955900000000, 0.0000353100000000, 0.0001677700000000 ] - [ 0.0001956500000000, 0.0001770800000000, 0.0001672400000000 ] - [ -0.0003017200000000, 0.0000450700000000, -0.0001442800000000 ] - [ -0.0000837300000000, 0.0000456100000000, -0.0001962000000000 ] - [ -0.0003259400000000, 0.0002282400000000, 0.0004266200000000 ] - [ 0.0003304600000000, 0.0002282200000000, -0.0004318900000000 ] - [ -0.0000954400000000, 0.0001696000000000, 0.0007075000000000 ] - [ 0.0004842600000000, 0.0001697200000000, -0.0003696800000000 ] - [ -0.0000257300000000, 0.0000661000000000, -0.0001449700000000 ] - [ 0.0000286500000000, 0.0000648100000000, 0.0001413300000000 ] - [ -0.0001938400000000, 0.0001068400000000, -0.0001553200000000 ] - [ -0.0001912700000000, 0.0001067300000000, -0.0001861200000000 ] - [ 0.0001988400000000, 0.0001540100000000, 0.0003680600000000 ] - [ 0.0001921200000000, 0.0001537800000000, -0.0000335300000000 ] - [ -0.0093980900000000, -0.0026033800000000, 0.0086113300000000 ] - [ -0.0093951600000000, 0.0004977000000000, 0.0086169700000000 ] - [ 0.0093929300000000, -0.0026022400000000, -0.0086198900000000 ] - [ 0.0093969000000000, 0.0006138600000000, -0.0086194000000000 ] - [ -0.0093909200000000, -0.0017025600000000, 0.0086172000000000 ] - [ -0.0093949000000000, 0.0009811800000000, 0.0086154200000000 ] - [ 0.0093962900000000, -0.0000546100000000, -0.0086198300000000 ] - [ 0.0093972800000000, 0.0002620900000000, -0.0086182200000000 ] - [ -0.0093419700000000, -0.0000482600000000, 0.0088800600000000 ] - [ -0.0094475600000000, -0.0000463200000000, 0.0083507400000000 ] - [ 0.0070753200000000, 0.0017707300000000, -0.0106834200000000 ] - [ 0.0116982700000000, 0.0017677100000000, -0.0065667700000000 ] - [ -0.0089385800000000, 0.0000719100000000, 0.0089264600000000 ] - [ -0.0098512400000000, 0.0000717400000000, 0.0083009800000000 ] - [ 0.0093058200000000, 0.0000706100000000, -0.0086116100000000 ] - [ 0.0094897200000000, 0.0000688900000000, -0.0086235400000000 ] - [ 0.0008468700000000, -0.0027627300000000, -0.0017334300000000 ] - [ 0.0008811600000000, -0.0028671700000000, -0.0017794100000000 ] - [ -0.0008497100000000, 0.0026471800000000, 0.0024351200000000 ] - [ -0.0006669700000000, 0.0020994300000000, 0.0022344500000000 ] - [ 0.0000804500000000, 0.0002729500000000, -0.0001373200000000 ] - [ -0.0000305500000000, -0.0000881400000000, 0.0000228700000000 ] - [ 0.0012514700000000, 0.0039983200000000, -0.0022746900000000 ] - [ 0.0007138800000000, 0.0025198600000000, -0.0016376500000000 ] - [ -0.0035586100000000, -0.0001075900000000, -0.0010097000000000 ] - [ -0.0035590200000000, -0.0001480900000000, -0.0010100800000000 ] - [ 0.0035609000000000, 0.0000352400000000, 0.0010064500000000 ] - [ 0.0035621800000000, -0.0002066500000000, 0.0010073000000000 ] - [ 0.0000987200000000, 0.0006116200000000, -0.0006931500000000 ] - [ -0.0001914500000000, -0.0006016100000000, 0.0005503900000000 ] - [ 0.0035636800000000, 0.0006137900000000, 0.0010090300000000 ] - [ 0.0035620600000000, 0.0000194700000000, 0.0010068900000000 ] - [ -0.0007610800000000, -0.0024833300000000, 0.0016373600000000 ] - [ -0.0009430600000000, -0.0030305400000000, 0.0018370800000000 ] - [ -0.0013161200000000, 0.0040786700000000, 0.0021329300000000 ] - [ -0.0007926500000000, 0.0025467200000000, 0.0015805800000000 ] - [ 0.0000015000000000, 0.0004673000000000, -0.0000026300000000 ] - [ 0.0000019000000000, -0.0001279300000000, -0.0000011600000000 ] - [ -0.0002841800000000, -0.0010342500000000, 0.0019645000000000 ] - [ -0.0008173900000000, -0.0025825800000000, 0.0024902600000000 ] - [ 0.0007693100000000, 0.0023670800000000, -0.0023442400000000 ] - [ 0.0007352300000000, 0.0022631500000000, -0.0022983800000000 ] - [ 0.0003828500000000, -0.0011219900000000, -0.0018030900000000 ] - [ 0.0009018400000000, -0.0026097000000000, -0.0024406300000000 ] - [ -0.0000997000000000, 0.0006212300000000, 0.0006828600000000 ] - [ 0.0001949400000000, -0.0006016100000000, -0.0005527500000000 ] - [ -0.0035584900000000, 0.0004175600000000, -0.0010097900000000 ] - [ -0.0035592200000000, 0.0000333200000000, -0.0010102000000000 ] - [ -0.0000770800000000, 0.0002726200000000, 0.0001341700000000 ] - [ 0.0000344900000000, -0.0000899500000000, -0.0000276600000000 ] - [ 0.0000023200000000, 0.0001449000000000, -0.0000009800000000 ] - [ 0.0000011200000000, -0.0000443200000000, -0.0000019400000000 ] - [ 0.0008710900000000, -0.0028187100000000, -0.0017730200000000 ] - [ 0.0008388000000000, -0.0027883600000000, -0.0017208100000000 ] - [ -0.0007423600000000, 0.0023542100000000, 0.0023505900000000 ] - [ -0.0007734400000000, 0.0022973400000000, 0.0022961900000000 ] - [ 0.0000310400000000, 0.0000887400000000, -0.0000793000000000 ] - [ -0.0000328000000000, -0.0000795000000000, 0.0000804700000000 ] - [ 0.0009312100000000, 0.0026707300000000, -0.0014513000000000 ] - [ 0.0005804400000000, 0.0024088800000000, -0.0016604000000000 ] - [ -0.0035356600000000, -0.0001286300000000, -0.0009986000000000 ] - [ -0.0035825900000000, -0.0001284900000000, -0.0010223000000000 ] - [ 0.0033683800000000, -0.0001293200000000, 0.0008437300000000 ] - [ 0.0037564600000000, -0.0001295900000000, 0.0011714100000000 ] - [ 0.0001234500000000, 0.0003274500000000, -0.0001658200000000 ] - [ -0.0000575200000000, -0.0001565300000000, 0.0000746300000000 ] - [ 0.0034560400000000, 0.0001251500000000, 0.0009063300000000 ] - [ 0.0036683600000000, 0.0001247500000000, 0.0011084400000000 ] - [ -0.0008683600000000, -0.0027767600000000, 0.0017216200000000 ] - [ -0.0008374200000000, -0.0028333900000000, 0.0017763300000000 ] - [ -0.0007913700000000, 0.0028224600000000, 0.0016568000000000 ] - [ -0.0009018600000000, 0.0028121500000000, 0.0018158400000000 ] - [ -0.0007149400000000, -0.0000516700000000, -0.0006410500000000 ] - [ 0.0007216700000000, -0.0000514100000000, 0.0006410500000000 ] - [ -0.0008197900000000, -0.0023090200000000, 0.0024157700000000 ] - [ -0.0007080800000000, -0.0023176200000000, 0.0022554700000000 ] - [ 0.0007452100000000, 0.0023122000000000, -0.0023054600000000 ] - [ 0.0007771700000000, 0.0023415100000000, -0.0023570700000000 ] - [ 0.0006737800000000, -0.0024724500000000, -0.0026291100000000 ] - [ 0.0010366400000000, -0.0027208700000000, -0.0024174800000000 ] - [ -0.0001202300000000, 0.0003275800000000, 0.0001625400000000 ] - [ 0.0000598600000000, -0.0001556600000000, -0.0000773600000000 ] - [ -0.0023445000000000, 0.0002310200000000, -0.0002161900000000 ] - [ -0.0047645100000000, 0.0001625600000000, -0.0017984500000000 ] - [ -0.0000280200000000, 0.0000887000000000, 0.0000759700000000 ] - [ 0.0000357000000000, -0.0000793300000000, -0.0000835500000000 ] - [ 0.0000625600000000, 0.0000087600000000, 0.0001004700000000 ] - [ -0.0000602900000000, 0.0000089400000000, -0.0001040900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003702500000000, 0.0059745700000000, 0.0000241900000000 ] - [ -0.0001927600000000, -0.0009017300000000, -0.0001767200000000 ] - [ 0.0000020900000000, 0.0004445200000000, -0.0000010400000000 ] - [ 0.0000014400000000, -0.0002832200000000, -0.0000019500000000 ] - [ 0.0001951900000000, 0.0002402500000000, 0.0001730900000000 ] - [ 0.0001962800000000, -0.0002390200000000, 0.0001736200000000 ] - [ 0.0000019400000000, 0.0000507600000000, -0.0000022300000000 ] - [ 0.0000015700000000, -0.0000690600000000, -0.0000018100000000 ] - [ -0.0001927800000000, 0.0001086400000000, -0.0001771700000000 ] - [ -0.0001927900000000, 0.0000644300000000, -0.0001771600000000 ] - [ 0.0001959300000000, 0.0001566900000000, 0.0001736100000000 ] - [ 0.0001961300000000, 0.0000148300000000, 0.0001733500000000 ] - [ -0.0000838600000000, -0.0002373600000000, -0.0002028100000000 ] - [ -0.0003017300000000, -0.0002369500000000, -0.0001506100000000 ] - [ 0.0003303200000000, -0.0002278800000000, -0.0004324100000000 ] - [ -0.0003252800000000, -0.0002277800000000, 0.0004265900000000 ] - [ 0.0004849700000000, -0.0003620900000000, -0.0003633600000000 ] - [ -0.0000948400000000, -0.0003618500000000, 0.0007133600000000 ] - [ 0.0000282400000000, -0.0000648200000000, 0.0001412500000000 ] - [ -0.0000251000000000, -0.0000656000000000, -0.0001453100000000 ] - [ -0.0001912600000000, 0.0000857700000000, -0.0001926900000000 ] - [ -0.0001940900000000, 0.0000855300000000, -0.0001616700000000 ] - [ 0.0001927300000000, 0.0000381200000000, -0.0000270400000000 ] - [ 0.0001991800000000, 0.0000377900000000, 0.0003736500000000 ] - [ -0.0093967900000000, 0.0024214600000000, 0.0086025100000000 ] - [ -0.0093952700000000, -0.0006807900000000, 0.0086113700000000 ] - [ 0.0093942000000000, 0.0024188300000000, -0.0086133300000000 ] - [ 0.0093981900000000, -0.0007982600000000, -0.0086142300000000 ] - [ -0.0093926900000000, 0.0018847200000000, 0.0086126800000000 ] - [ -0.0093944600000000, -0.0007966500000000, 0.0086097200000000 ] - [ 0.0093973400000000, 0.0002378500000000, -0.0086149200000000 ] - [ 0.0093981000000000, -0.0000814700000000, -0.0086141600000000 ] - [ -0.0094499100000000, -0.0001349200000000, 0.0083456500000000 ] - [ -0.0093396700000000, -0.0001343400000000, 0.0088747400000000 ] - [ 0.0116987000000000, -0.0019502000000000, -0.0065620100000000 ] - [ 0.0070762300000000, -0.0019540700000000, -0.0106784200000000 ] - [ -0.0098516700000000, 0.0001120500000000, 0.0082975500000000 ] - [ -0.0089386500000000, 0.0001107700000000, 0.0089219800000000 ] - [ 0.0094904100000000, 0.0001153700000000, -0.0086205100000000 ] - [ 0.0093057500000000, 0.0001132900000000, -0.0086079800000000 ] - [ 0.0008799400000000, -0.0028869300000000, -0.0017881200000000 ] - [ 0.0008454000000000, -0.0027824100000000, -0.0017419300000000 ] - [ -0.0006547700000000, 0.0019713600000000, 0.0021987800000000 ] - [ -0.0008367600000000, 0.0025184400000000, 0.0023992900000000 ] - [ -0.0000776100000000, -0.0002737700000000, 0.0001351300000000 ] - [ 0.0000345300000000, 0.0000894700000000, -0.0000274300000000 ] - [ 0.0004919800000000, 0.0016421400000000, -0.0012501600000000 ] - [ 0.0010124700000000, 0.0031300500000000, -0.0018872100000000 ] - [ -0.0035625500000000, -0.0001671600000000, -0.0010143000000000 ] - [ -0.0035627200000000, -0.0001265900000000, -0.0010145300000000 ] - [ 0.0035656800000000, -0.0003109700000000, 0.0010108200000000 ] - [ 0.0035659800000000, -0.0000687400000000, 0.0010113200000000 ] - [ -0.0000993400000000, -0.0006210300000000, 0.0006822700000000 ] - [ 0.0001949600000000, 0.0006014900000000, -0.0005526300000000 ] - [ 0.0035675200000000, -0.0003390700000000, 0.0010131700000000 ] - [ 0.0035661300000000, 0.0002553000000000, 0.0010109700000000 ] - [ -0.0009595100000000, -0.0031667900000000, 0.0018805200000000 ] - [ -0.0007775500000000, -0.0026194800000000, 0.0016810600000000 ] - [ -0.0003972200000000, 0.0015585000000000, 0.0014022000000000 ] - [ -0.0009275800000000, 0.0031024900000000, 0.0019337700000000 ] - [ 0.0000017600000000, -0.0004673200000000, -0.0000025000000000 ] - [ 0.0000014700000000, 0.0001279800000000, -0.0000017000000000 ] - [ -0.0012128900000000, -0.0035713800000000, 0.0026917000000000 ] - [ -0.0006867400000000, -0.0020351900000000, 0.0021451600000000 ] - [ 0.0007409300000000, 0.0022506500000000, -0.0022981900000000 ] - [ 0.0007753400000000, 0.0023552100000000, -0.0023444100000000 ] - [ 0.0011438200000000, -0.0034863000000000, -0.0028374200000000 ] - [ 0.0006079900000000, -0.0020078000000000, -0.0021995600000000 ] - [ 0.0000989800000000, -0.0006116700000000, -0.0006934900000000 ] - [ -0.0001912800000000, 0.0006014800000000, 0.0005499800000000 ] - [ -0.0035625800000000, -0.0001421700000000, -0.0010145500000000 ] - [ -0.0035629500000000, 0.0002424800000000, -0.0010147600000000 ] - [ 0.0000804100000000, -0.0002723200000000, -0.0001370600000000 ] - [ -0.0000305900000000, 0.0000883400000000, 0.0000229000000000 ] - [ 0.0000027400000000, -0.0001448200000000, -0.0000007500000000 ] - [ 0.0000015000000000, 0.0000442200000000, -0.0000019300000000 ] - [ 0.0008556200000000, -0.0028319400000000, -0.0017491100000000 ] - [ 0.0008876700000000, -0.0028612700000000, -0.0018010600000000 ] - [ -0.0007622400000000, 0.0022645700000000, 0.0022835400000000 ] - [ -0.0007308900000000, 0.0023208900000000, 0.0023377300000000 ] - [ -0.0000279000000000, -0.0000886900000000, 0.0000759400000000 ] - [ 0.0000359200000000, 0.0000791800000000, -0.0000836600000000 ] - [ 0.0007853700000000, 0.0029910900000000, -0.0020752200000000 ] - [ 0.0011471600000000, 0.0032412600000000, -0.0018637600000000 ] - [ -0.0035861300000000, -0.0001463300000000, -0.0010263900000000 ] - [ -0.0035387200000000, -0.0001460500000000, -0.0010027400000000 ] - [ 0.0037601200000000, -0.0001461800000000, 0.0011752300000000 ] - [ 0.0033723100000000, -0.0001461400000000, 0.0008477900000000 ] - [ -0.0001201300000000, -0.0003273900000000, 0.0001623300000000 ] - [ 0.0000603900000000, 0.0001562600000000, -0.0000779000000000 ] - [ 0.0036726600000000, 0.0001499800000000, 0.0011127000000000 ] - [ 0.0034597400000000, 0.0001495400000000, 0.0009099700000000 ] - [ -0.0008523300000000, -0.0028739400000000, 0.0017965500000000 ] - [ -0.0008834200000000, -0.0028165700000000, 0.0017419300000000 ] - [ -0.0009296000000000, 0.0028282800000000, 0.0018586400000000 ] - [ -0.0008185500000000, 0.0028379000000000, 0.0016992500000000 ] - [ 0.0007214100000000, 0.0000513300000000, 0.0006404500000000 ] - [ -0.0007149000000000, 0.0000517700000000, -0.0006413200000000 ] - [ -0.0006850700000000, -0.0023104700000000, 0.0022211200000000 ] - [ -0.0007956800000000, -0.0023001600000000, 0.0023804900000000 ] - [ 0.0007650600000000, 0.0023064200000000, -0.0023376400000000 ] - [ 0.0007326800000000, 0.0022758200000000, -0.0022849500000000 ] - [ 0.0008261700000000, -0.0021579800000000, -0.0020137000000000 ] - [ 0.0004746300000000, -0.0018971400000000, -0.0022224400000000 ] - [ 0.0001236900000000, -0.0003278800000000, -0.0001662400000000 ] - [ -0.0000574000000000, 0.0001566500000000, 0.0000746700000000 ] - [ -0.0047683700000000, 0.0001085700000000, -0.0018036200000000 ] - [ -0.0023489300000000, 0.0000494300000000, -0.0002217500000000 ] - [ 0.0000311700000000, -0.0000885300000000, -0.0000793100000000 ] - [ -0.0000326700000000, 0.0000795000000000, 0.0000803400000000 ] - [ -0.0000602800000000, -0.0000090000000000, -0.0001045200000000 ] - [ 0.0000634300000000, -0.0000087000000000, 0.0001009100000000 ]- atom: 1 displacement: [ -0.0000774527778068, 0.0000000000000000, 0.0099997000488620 ] forces: - [ 0.0004392600000000, -0.0001267500000000, -0.0043316600000000 ] - [ -0.0002576100000000, -0.0000957300000000, -0.0003795800000000 ] - [ 0.0004875100000000, 0.0000001400000000, 0.0000368300000000 ] - [ 0.0000374900000000, 0.0000002900000000, -0.0000009400000000 ] - [ 0.0007962600000000, -0.0000960400000000, 0.0000143800000000 ] - [ 0.0002170000000000, -0.0000958900000000, 0.0000424800000000 ] - [ -0.0002444100000000, 0.0000002100000000, 0.0002217900000000 ] - [ -0.0000333900000000, 0.0000002600000000, -0.0000140600000000 ] - [ -0.0001989600000000, 0.0000963500000000, 0.0002697800000000 ] - [ -0.0001666800000000, 0.0000963500000000, -0.0000277300000000 ] - [ -0.0000308600000000, 0.0000961800000000, 0.0005103700000000 ] - [ 0.0001737000000000, 0.0000961500000000, 0.0002742400000000 ] - [ -0.0001684800000000, -0.0001231400000000, -0.0003794600000000 ] - [ -0.0001687100000000, -0.0000683000000000, -0.0003794500000000 ] - [ -0.0002745300000000, 0.0004671100000000, 0.0000117800000000 ] - [ -0.0002743000000000, -0.0004664700000000, 0.0000114700000000 ] - [ -0.0001243100000000, 0.0004445300000000, 0.0000057200000000 ] - [ -0.0001242600000000, -0.0006363600000000, 0.0000056600000000 ] - [ 0.0001258100000000, -0.0002309800000000, 0.0002408100000000 ] - [ 0.0001258100000000, 0.0002313500000000, 0.0002405800000000 ] - [ -0.0002195300000000, 0.0000807800000000, -0.0000274700000000 ] - [ -0.0002195200000000, 0.0001119500000000, -0.0000274800000000 ] - [ 0.0003029600000000, 0.0002954900000000, 0.0005122300000000 ] - [ 0.0003030000000000, -0.0001031500000000, 0.0005119900000000 ] - [ -0.0094445200000000, -0.0000924300000000, 0.0133426800000000 ] - [ -0.0095200300000000, -0.0000910200000000, 0.0086474100000000 ] - [ 0.0078910800000000, -0.0000925100000000, -0.0099518400000000 ] - [ 0.0094065100000000, -0.0000915600000000, -0.0088905500000000 ] - [ -0.0094236100000000, 0.0000914000000000, 0.0112318600000000 ] - [ -0.0094376300000000, 0.0000922100000000, 0.0088249300000000 ] - [ 0.0098654200000000, 0.0000916800000000, -0.0078413700000000 ] - [ 0.0093815000000000, 0.0000913500000000, -0.0083574900000000 ] - [ -0.0093400100000000, 0.0001335000000000, 0.0086558200000000 ] - [ -0.0093395500000000, -0.0003155400000000, 0.0086557100000000 ] - [ 0.0101449900000000, -0.0014219700000000, -0.0099179800000000 ] - [ 0.0101460400000000, 0.0012388300000000, -0.0099180000000000 ] - [ -0.0093861900000000, 0.0002844700000000, 0.0088241400000000 ] - [ -0.0093862000000000, -0.0001005700000000, 0.0088239000000000 ] - [ 0.0091482500000000, -0.0003485100000000, -0.0078511600000000 ] - [ 0.0091482900000000, 0.0005319000000000, -0.0078515000000000 ] - [ 0.0009055800000000, -0.0029327100000000, -0.0019858100000000 ] - [ 0.0008812700000000, -0.0028682000000000, -0.0018862900000000 ] - [ -0.0005793800000000, 0.0020054400000000, 0.0018502400000000 ] - [ -0.0007357100000000, 0.0023221000000000, 0.0022109300000000 ] - [ 0.0003717700000000, 0.0006430300000000, -0.0008320600000000 ] - [ 0.0000264800000000, -0.0000241000000000, -0.0000882800000000 ] - [ 0.0009393000000000, 0.0026474100000000, -0.0012374400000000 ] - [ 0.0008372600000000, 0.0027947700000000, -0.0016680500000000 ] - [ -0.0038370200000000, -0.0001372500000000, -0.0013180100000000 ] - [ -0.0036095400000000, -0.0001370900000000, -0.0011116000000000 ] - [ 0.0032080800000000, -0.0001375700000000, 0.0005348000000000 ] - [ 0.0035020600000000, -0.0001375200000000, 0.0009026200000000 ] - [ -0.0002588000000000, -0.0004450800000000, 0.0000302300000000 ] - [ -0.0000099400000000, 0.0001376200000000, 0.0000165700000000 ] - [ 0.0028771900000000, 0.0001376400000000, 0.0008381400000000 ] - [ 0.0036198000000000, 0.0001376000000000, 0.0010840200000000 ] - [ -0.0006876800000000, -0.0025209900000000, 0.0012929000000000 ] - [ -0.0008440000000000, -0.0028377600000000, 0.0016531300000000 ] - [ -0.0005181100000000, 0.0022251900000000, 0.0015881900000000 ] - [ -0.0008461500000000, 0.0027184600000000, 0.0017816000000000 ] - [ 0.0005060400000000, 0.0000001900000000, 0.0000467400000000 ] - [ 0.0000343900000000, 0.0000001900000000, 0.0000177700000000 ] - [ -0.0004055500000000, -0.0017010100000000, 0.0021576200000000 ] - [ -0.0007381900000000, -0.0022024800000000, 0.0023423900000000 ] - [ 0.0007975700000000, 0.0024173500000000, -0.0025465500000000 ] - [ 0.0007730400000000, 0.0023526600000000, -0.0024467400000000 ] - [ 0.0008303800000000, -0.0021301400000000, -0.0017945000000000 ] - [ 0.0007291600000000, -0.0022784700000000, -0.0022259000000000 ] - [ -0.0002591300000000, 0.0004459500000000, 0.0000298900000000 ] - [ -0.0000100700000000, -0.0001370900000000, 0.0000166000000000 ] - [ -0.0031861000000000, 0.0001379300000000, -0.0006519400000000 ] - [ -0.0035463700000000, 0.0001380800000000, -0.0009508800000000 ] - [ 0.0003714500000000, -0.0006421200000000, -0.0008315600000000 ] - [ 0.0000265000000000, 0.0000244700000000, -0.0000883600000000 ] - [ -0.0007468600000000, 0.0000001500000000, -0.0008443100000000 ] - [ -0.0000513200000000, 0.0000001900000000, -0.0000688300000000 ] - [ 0.0009245700000000, -0.0029136500000000, -0.0019831300000000 ] - [ 0.0010031200000000, -0.0030817200000000, -0.0020463200000000 ] - [ -0.0007836300000000, 0.0023408500000000, 0.0022241700000000 ] - [ -0.0007258600000000, 0.0022199900000000, 0.0021980900000000 ] - [ -0.0000378500000000, -0.0000260200000000, -0.0000674500000000 ] - [ 0.0000217100000000, 0.0000875600000000, -0.0000976700000000 ] - [ 0.0006645600000000, 0.0028188200000000, -0.0012463700000000 ] - [ 0.0006541700000000, 0.0024768200000000, -0.0014379200000000 ] - [ -0.0036924500000000, -0.0001222800000000, -0.0012423600000000 ] - [ -0.0036924500000000, -0.0001521200000000, -0.0012423400000000 ] - [ 0.0035565300000000, -0.0001724300000000, 0.0009047400000000 ] - [ 0.0035564900000000, -0.0001027600000000, 0.0009048700000000 ] - [ 0.0000987100000000, 0.0000926100000000, 0.0000102400000000 ] - [ -0.0000200500000000, -0.0000725100000000, 0.0000336800000000 ] - [ 0.0034547100000000, 0.0000767100000000, 0.0010283300000000 ] - [ 0.0034549900000000, 0.0001983600000000, 0.0010285100000000 ] - [ -0.0008919400000000, -0.0028566300000000, 0.0016663400000000 ] - [ -0.0008342000000000, -0.0027355500000000, 0.0016404600000000 ] - [ -0.0007951000000000, 0.0027167300000000, 0.0017762500000000 ] - [ -0.0008964700000000, 0.0029187000000000, 0.0018337200000000 ] - [ -0.0001154100000000, -0.0000939300000000, 0.0000149500000000 ] - [ -0.0001153100000000, 0.0000942900000000, 0.0000150700000000 ] - [ -0.0006869000000000, -0.0022004100000000, 0.0023367600000000 ] - [ -0.0007883100000000, -0.0024024600000000, 0.0023945500000000 ] - [ 0.0008163600000000, 0.0023982400000000, -0.0025437900000000 ] - [ 0.0008951900000000, 0.0025664900000000, -0.0026073000000000 ] - [ 0.0005558400000000, -0.0023019700000000, -0.0018038100000000 ] - [ 0.0005459500000000, -0.0019603300000000, -0.0019952100000000 ] - [ 0.0000986300000000, -0.0000919900000000, 0.0000104100000000 ] - [ -0.0000201200000000, 0.0000729400000000, 0.0000337000000000 ] - [ -0.0034520300000000, 0.0003038000000000, -0.0004908500000000 ] - [ -0.0034525400000000, -0.0000282600000000, -0.0004912400000000 ] - [ -0.0000379000000000, 0.0000265200000000, -0.0000674000000000 ] - [ 0.0000217600000000, -0.0000872000000000, -0.0000977500000000 ] - [ -0.0000048500000000, 0.0000489900000000, -0.0000900000000000 ] - [ -0.0000048900000000, -0.0000486000000000, -0.0000900400000000 ]- atom: 1 displacement: [ 0.0000774527778068, 0.0000000000000000, -0.0099997000488620 ] forces: - [ 0.0038877000000000, -0.0000682600000000, 0.0066172600000000 ] - [ -0.0001734100000000, -0.0000959700000000, 0.0000049200000000 ] - [ -0.0005353100000000, -0.0000001700000000, -0.0000615000000000 ] - [ -0.0000806500000000, -0.0000001800000000, -0.0000234800000000 ] - [ -0.0004503700000000, -0.0000963800000000, 0.0003079300000000 ] - [ 0.0001291400000000, -0.0000963500000000, 0.0002827100000000 ] - [ 0.0002011700000000, -0.0000002900000000, -0.0002462200000000 ] - [ -0.0000094900000000, -0.0000001300000000, -0.0000108600000000 ] - [ -0.0002324500000000, 0.0000960000000000, -0.0006451500000000 ] - [ -0.0002645700000000, 0.0000960200000000, -0.0003472300000000 ] - [ 0.0003781600000000, 0.0000957100000000, -0.0001843700000000 ] - [ 0.0001726600000000, 0.0000957100000000, 0.0000517400000000 ] - [ -0.0002651600000000, -0.0000701000000000, 0.0000046500000000 ] - [ -0.0002649700000000, -0.0001221300000000, 0.0000046800000000 ] - [ 0.0002341800000000, -0.0004683500000000, -0.0000339700000000 ] - [ 0.0002341800000000, 0.0004679700000000, -0.0000336600000000 ] - [ 0.0004700600000000, -0.0006350300000000, 0.0003197900000000 ] - [ 0.0004699800000000, 0.0004422100000000, 0.0003197300000000 ] - [ -0.0001685200000000, 0.0002312300000000, -0.0002661400000000 ] - [ -0.0001682800000000, -0.0002314100000000, -0.0002659000000000 ] - [ -0.0002118800000000, 0.0001114300000000, -0.0003474000000000 ] - [ -0.0002119500000000, 0.0000805200000000, -0.0003473700000000 ] - [ 0.0000423800000000, -0.0001049100000000, -0.0001878800000000 ] - [ 0.0000423900000000, 0.0002962300000000, -0.0001877900000000 ] - [ -0.0093822600000000, -0.0000906400000000, 0.0038898100000000 ] - [ -0.0093145500000000, -0.0000918800000000, 0.0085514900000000 ] - [ 0.0108485500000000, -0.0000908800000000, -0.0072709600000000 ] - [ 0.0093419300000000, -0.0000918000000000, -0.0083558300000000 ] - [ -0.0094044700000000, 0.0000915500000000, 0.0059485800000000 ] - [ -0.0093970400000000, 0.0000914800000000, 0.0083761800000000 ] - [ 0.0088851800000000, 0.0000915200000000, -0.0094090000000000 ] - [ 0.0093684700000000, 0.0000912900000000, -0.0088924300000000 ] - [ -0.0094971500000000, -0.0003158300000000, 0.0085429800000000 ] - [ -0.0094966400000000, 0.0001319900000000, 0.0085430400000000 ] - [ 0.0086074700000000, 0.0012474800000000, -0.0073171600000000 ] - [ 0.0086067400000000, -0.0014306600000000, -0.0073169400000000 ] - [ -0.0094507900000000, -0.0001000200000000, 0.0083791700000000 ] - [ -0.0094506100000000, 0.0002825900000000, 0.0083790100000000 ] - [ 0.0096012600000000, 0.0005315300000000, -0.0093990100000000 ] - [ 0.0096008600000000, -0.0003479300000000, -0.0093984600000000 ] - [ 0.0007771700000000, -0.0027207900000000, -0.0015610500000000 ] - [ 0.0008016400000000, -0.0027855000000000, -0.0016607200000000 ] - [ -0.0009737800000000, 0.0026178100000000, 0.0027679900000000 ] - [ -0.0008161400000000, 0.0022996100000000, 0.0024055600000000 ] - [ -0.0004147300000000, -0.0006427600000000, 0.0008071800000000 ] - [ -0.0000691100000000, 0.0000239300000000, 0.0000640200000000 ] - [ 0.0007554800000000, 0.0030084500000000, -0.0023186000000000 ] - [ 0.0008460800000000, 0.0028601200000000, -0.0018825400000000 ] - [ -0.0033345100000000, -0.0001375300000000, -0.0007327300000000 ] - [ -0.0035612800000000, -0.0001375200000000, -0.0009390000000000 ] - [ 0.0038779400000000, -0.0001381000000000, 0.0014682100000000 ] - [ 0.0035830300000000, -0.0001379200000000, 0.0010987100000000 ] - [ 0.0002097800000000, 0.0004368500000000, -0.0000774400000000 ] - [ -0.0000327300000000, -0.0001382700000000, -0.0000418300000000 ] - [ 0.0041757100000000, 0.0001370700000000, 0.0012010300000000 ] - [ 0.0034656800000000, 0.0001372000000000, 0.0009177800000000 ] - [ -0.0010820800000000, -0.0031344300000000, 0.0022098900000000 ] - [ -0.0009242900000000, -0.0028157900000000, 0.0018474900000000 ] - [ -0.0012368700000000, 0.0034017300000000, 0.0019588200000000 ] - [ -0.0009224000000000, 0.0029356300000000, 0.0017173100000000 ] - [ -0.0005380300000000, -0.0000001300000000, -0.0001037600000000 ] - [ -0.0000778900000000, -0.0000002000000000, -0.0000431900000000 ] - [ -0.0011326700000000, -0.0028933100000000, 0.0025103600000000 ] - [ -0.0008142200000000, -0.0024199800000000, 0.0022774900000000 ] - [ 0.0006687800000000, 0.0022044000000000, -0.0021212200000000 ] - [ 0.0006932000000000, 0.0022688200000000, -0.0022209600000000 ] - [ 0.0006476700000000, -0.0024934900000000, -0.0028772900000000 ] - [ 0.0007381700000000, -0.0023447600000000, -0.0024405900000000 ] - [ 0.0002101800000000, -0.0004379200000000, -0.0000769300000000 ] - [ -0.0000327100000000, 0.0001378100000000, -0.0000419700000000 ] - [ -0.0039840400000000, 0.0001375400000000, -0.0014000100000000 ] - [ -0.0036246900000000, 0.0001377100000000, -0.0011000400000000 ] - [ -0.0004143100000000, 0.0006418800000000, 0.0008066100000000 ] - [ -0.0000691600000000, -0.0000245300000000, 0.0000640100000000 ] - [ 0.0007028900000000, -0.0000001100000000, 0.0008186700000000 ] - [ 0.0000086000000000, -0.0000002700000000, 0.0000444400000000 ] - [ 0.0007581000000000, -0.0027398700000000, -0.0015637200000000 ] - [ 0.0006795500000000, -0.0025719000000000, -0.0015007800000000 ] - [ -0.0007675400000000, 0.0022801300000000, 0.0023919500000000 ] - [ -0.0008249800000000, 0.0024005300000000, 0.0024173700000000 ] - [ -0.0000050400000000, 0.0000254100000000, 0.0000435600000000 ] - [ -0.0000642500000000, -0.0000875900000000, 0.0000733700000000 ] - [ 0.0010245600000000, 0.0028303900000000, -0.0023049600000000 ] - [ 0.0010296300000000, 0.0031799400000000, -0.0021140500000000 ] - [ -0.0034778500000000, -0.0001524000000000, -0.0008078000000000 ] - [ -0.0034778700000000, -0.0001227500000000, -0.0008080600000000 ] - [ 0.0035283200000000, -0.0001028500000000, 0.0010963700000000 ] - [ 0.0035282400000000, -0.0001731800000000, 0.0010964000000000 ] - [ -0.0001393400000000, -0.0000895200000000, -0.0000394500000000 ] - [ -0.0000221700000000, 0.0000730200000000, -0.0000591200000000 ] - [ 0.0036316800000000, 0.0001981500000000, 0.0009748200000000 ] - [ 0.0036319400000000, 0.0000761700000000, 0.0009748900000000 ] - [ -0.0008755800000000, -0.0027963600000000, 0.0018338900000000 ] - [ -0.0009332300000000, -0.0029168500000000, 0.0018593300000000 ] - [ -0.0009728100000000, 0.0029373700000000, 0.0017224000000000 ] - [ -0.0008718400000000, 0.0027355700000000, 0.0016648300000000 ] - [ 0.0000727600000000, 0.0000946200000000, -0.0000405800000000 ] - [ 0.0000726500000000, -0.0000949900000000, -0.0000405800000000 ] - [ -0.0008643100000000, -0.0024212900000000, 0.0022823900000000 ] - [ -0.0007635000000000, -0.0022199900000000, 0.0022251500000000 ] - [ 0.0006498400000000, 0.0022233300000000, -0.0021240400000000 ] - [ 0.0005713600000000, 0.0020556800000000, -0.0020607300000000 ] - [ 0.0009166400000000, -0.0023152800000000, -0.0028633700000000 ] - [ 0.0009213600000000, -0.0026640800000000, -0.0026723200000000 ] - [ -0.0001391400000000, 0.0000888900000000, -0.0000395900000000 ] - [ -0.0000222300000000, -0.0000733500000000, -0.0000590900000000 ] - [ -0.0037247400000000, -0.0000286400000000, -0.0015641500000000 ] - [ -0.0037247900000000, 0.0003042800000000, -0.0015640500000000 ] - [ -0.0000049600000000, -0.0000257400000000, 0.0000435900000000 ] - [ -0.0000642900000000, 0.0000871500000000, 0.0000733700000000 ] - [ -0.0000373300000000, -0.0000490100000000, 0.0000660300000000 ] - [ -0.0000371900000000, 0.0000486000000000, 0.0000660900000000 ]- atom: 3 displacement: [ 0.0099997743158356, 0.0000000000000000, 0.0000671835720664 ] forces: - [ 0.0003518200000000, -0.0000959900000000, 0.0003277000000000 ] - [ -0.0000933300000000, -0.0000957900000000, -0.0001308900000000 ] - [ -0.0025216800000000, -0.0000030000000000, -0.0000608800000000 ] - [ -0.0002029700000000, 0.0000000500000000, -0.0001197100000000 ] - [ 0.0002660900000000, -0.0000962100000000, -0.0000617200000000 ] - [ 0.0001819500000000, -0.0000961200000000, 0.0001470600000000 ] - [ -0.0000717300000000, -0.0000000600000000, -0.0000040300000000 ] - [ -0.0000568800000000, 0.0000000500000000, 0.0000102100000000 ] - [ -0.0001228500000000, 0.0000961400000000, -0.0004122100000000 ] - [ -0.0002068800000000, 0.0000961900000000, -0.0002030400000000 ] - [ 0.0007395400000000, 0.0000959500000000, 0.0006741100000000 ] - [ 0.0002955500000000, 0.0000959700000000, 0.0002192800000000 ] - [ -0.0004370100000000, -0.0004204700000000, -0.0004471500000000 ] - [ -0.0004368600000000, 0.0002285800000000, -0.0004470400000000 ] - [ 0.0005771100000000, -0.0000004300000000, 0.0000750100000000 ] - [ 0.0005772200000000, 0.0000006300000000, 0.0000750200000000 ] - [ 0.0001723000000000, -0.0000686400000000, 0.0003079300000000 ] - [ 0.0001722200000000, -0.0001237000000000, 0.0003077600000000 ] - [ 0.0000137100000000, 0.0000000700000000, -0.0000035200000000 ] - [ 0.0000138400000000, -0.0000000200000000, -0.0000035100000000 ] - [ -0.0002160600000000, 0.0001240600000000, -0.0000416600000000 ] - [ -0.0002161500000000, 0.0000682700000000, -0.0000417500000000 ] - [ -0.0000499000000000, -0.0002291900000000, -0.0000972800000000 ] - [ -0.0000497700000000, 0.0004210000000000, -0.0000972700000000 ] - [ -0.0092366200000000, -0.0000915900000000, 0.0086873200000000 ] - [ -0.0093146700000000, -0.0000914200000000, 0.0086764300000000 ] - [ 0.0126181700000000, -0.0000919800000000, -0.0095969000000000 ] - [ 0.0096043600000000, -0.0000915200000000, -0.0088749500000000 ] - [ -0.0061608600000000, 0.0000912000000000, 0.0076144900000000 ] - [ -0.0091887900000000, 0.0000919800000000, 0.0083508800000000 ] - [ 0.0095569100000000, 0.0000914900000000, -0.0085379500000000 ] - [ 0.0094780700000000, 0.0000913800000000, -0.0085486600000000 ] - [ -0.0095242800000000, -0.0001551800000000, 0.0085444300000000 ] - [ -0.0095236900000000, -0.0000278200000000, 0.0085442500000000 ] - [ 0.0088134200000000, 0.0017557000000000, -0.0079717500000000 ] - [ 0.0088129400000000, -0.0019377600000000, -0.0079718000000000 ] - [ -0.0099684500000000, 0.0019360300000000, 0.0092471000000000 ] - [ -0.0099690400000000, -0.0017516600000000, 0.0092467600000000 ] - [ 0.0092684000000000, 0.0000280700000000, -0.0086805000000000 ] - [ 0.0092684000000000, 0.0001553700000000, -0.0086805200000000 ] - [ 0.0007739300000000, -0.0028038300000000, -0.0017722100000000 ] - [ 0.0008108400000000, -0.0028271100000000, -0.0017733000000000 ] - [ -0.0012031000000000, 0.0026461500000000, 0.0026362400000000 ] - [ -0.0008642500000000, 0.0023563300000000, 0.0023849000000000 ] - [ -0.0000241500000000, 0.0000069200000000, 0.0000009000000000 ] - [ -0.0000268800000000, -0.0000099400000000, -0.0000018500000000 ] - [ 0.0004144600000000, 0.0024918000000000, -0.0014481100000000 ] - [ 0.0007523600000000, 0.0027800200000000, -0.0016978000000000 ] - [ -0.0036738500000000, -0.0001374100000000, -0.0011220200000000 ] - [ -0.0036471800000000, -0.0001374300000000, -0.0010699300000000 ] - [ 0.0028595700000000, -0.0001378200000000, 0.0009661700000000 ] - [ 0.0035899300000000, -0.0001377300000000, 0.0010529000000000 ] - [ 0.0001338400000000, 0.0002448500000000, -0.0001080900000000 ] - [ -0.0000854800000000, -0.0002744000000000, 0.0001506900000000 ] - [ 0.0034545200000000, 0.0001373400000000, 0.0009036500000000 ] - [ 0.0034802700000000, 0.0001373300000000, 0.0009554400000000 ] - [ -0.0013115400000000, -0.0031623000000000, 0.0020782000000000 ] - [ -0.0009725100000000, -0.0028723600000000, 0.0018269100000000 ] - [ -0.0009512100000000, 0.0028491800000000, 0.0017498800000000 ] - [ -0.0009143000000000, 0.0028258800000000, 0.0017490900000000 ] - [ -0.0013262500000000, 0.0000000800000000, -0.0007250300000000 ] - [ -0.0001781000000000, -0.0000000200000000, -0.0000753900000000 ] - [ -0.0008428800000000, -0.0023329700000000, 0.0023101600000000 ] - [ -0.0008062700000000, -0.0023100800000000, 0.0023096000000000 ] - [ 0.0006656400000000, 0.0022879800000000, -0.0023327000000000 ] - [ 0.0007025400000000, 0.0023108800000000, -0.0023335900000000 ] - [ 0.0003061500000000, -0.0019756900000000, -0.0020056500000000 ] - [ 0.0006444700000000, -0.0022643800000000, -0.0022557800000000 ] - [ 0.0001339100000000, -0.0002446800000000, -0.0001079900000000 ] - [ -0.0000853900000000, 0.0002740900000000, 0.0001503900000000 ] - [ -0.0042802400000000, 0.0001377400000000, -0.0010493100000000 ] - [ -0.0035375000000000, 0.0001378700000000, -0.0009722800000000 ] - [ -0.0000241000000000, -0.0000068900000000, 0.0000009200000000 ] - [ -0.0000268900000000, 0.0000097400000000, -0.0000019500000000 ] - [ -0.0001324000000000, 0.0000000400000000, -0.0000497000000000 ] - [ -0.0001038300000000, -0.0000000800000000, -0.0000640200000000 ] - [ 0.0008924800000000, -0.0027820000000000, -0.0017197500000000 ] - [ 0.0008857900000000, -0.0028613900000000, -0.0017658300000000 ] - [ -0.0005852400000000, 0.0026917500000000, 0.0022715900000000 ] - [ -0.0005411100000000, 0.0019187000000000, 0.0020874900000000 ] - [ -0.0000243100000000, 0.0000068300000000, 0.0000008600000000 ] - [ -0.0000269100000000, -0.0000099800000000, -0.0000018400000000 ] - [ 0.0010374700000000, 0.0024514300000000, -0.0018062600000000 ] - [ 0.0010769800000000, 0.0032195600000000, -0.0019957900000000 ] - [ -0.0035368100000000, -0.0001151300000000, -0.0009446000000000 ] - [ -0.0035369300000000, -0.0001595800000000, -0.0009448000000000 ] - [ 0.0034935500000000, -0.0002412800000000, 0.0009086900000000 ] - [ 0.0034935300000000, -0.0000344100000000, 0.0009089000000000 ] - [ 0.0000896800000000, 0.0002661900000000, -0.0001068900000000 ] - [ -0.0000865600000000, -0.0002747100000000, 0.0001515600000000 ] - [ 0.0035899800000000, 0.0001595600000000, 0.0010804200000000 ] - [ 0.0035903000000000, 0.0001152100000000, 0.0010805400000000 ] - [ -0.0006927500000000, -0.0032071400000000, 0.0017162700000000 ] - [ -0.0006494400000000, -0.0024347100000000, 0.0015301100000000 ] - [ -0.0008329200000000, 0.0028710800000000, 0.0018027100000000 ] - [ -0.0008393500000000, 0.0027914400000000, 0.0017564800000000 ] - [ 0.0007366400000000, -0.0000008900000000, 0.0003168100000000 ] - [ 0.0007366600000000, 0.0000006700000000, 0.0003168700000000 ] - [ -0.0007245700000000, -0.0023549500000000, 0.0023630100000000 ] - [ -0.0007310800000000, -0.0022755200000000, 0.0023169800000000 ] - [ 0.0007842500000000, 0.0022659300000000, -0.0022801200000000 ] - [ 0.0007777900000000, 0.0023457000000000, -0.0023263900000000 ] - [ 0.0009284500000000, -0.0019347100000000, -0.0023668500000000 ] - [ 0.0009687100000000, -0.0027034400000000, -0.0025540700000000 ] - [ 0.0000898000000000, -0.0002659400000000, -0.0001068600000000 ] - [ -0.0000865000000000, 0.0002744200000000, 0.0001513500000000 ] - [ -0.0036318800000000, 0.0000337900000000, -0.0011162900000000 ] - [ -0.0036321200000000, 0.0002417300000000, -0.0011162900000000 ] - [ -0.0000243000000000, -0.0000067200000000, 0.0000009600000000 ] - [ -0.0000269100000000, 0.0000098200000000, -0.0000019400000000 ] - [ 0.0000599600000000, -0.0000000200000000, 0.0000563000000000 ] - [ 0.0000599800000000, 0.0000000000000000, 0.0000563200000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001941200000000, -0.0005657500000000, -0.0001688900000000 ] - [ -0.0001941300000000, 0.0001622700000000, -0.0001684100000000 ] - [ -0.0000029300000000, -0.0035441700000000, -0.0000084800000000 ] - [ 0.0000003000000000, 0.0008482700000000, -0.0000002000000000 ] - [ 0.0001943900000000, -0.0001720800000000, 0.0001680600000000 ] - [ 0.0001943400000000, -0.0000525000000000, 0.0001686300000000 ] - [ -0.0000001800000000, -0.0000853700000000, 0.0000004700000000 ] - [ -0.0000002200000000, 0.0000479000000000, -0.0000000800000000 ] - [ -0.0001943600000000, 0.0000200300000000, -0.0001680700000000 ] - [ -0.0001940900000000, 0.0001399300000000, -0.0001685300000000 ] - [ 0.0001949500000000, -0.0003736900000000, 0.0001688900000000 ] - [ 0.0001940700000000, 0.0003540100000000, 0.0001682700000000 ] - [ -0.0005547600000000, 0.0001064900000000, 0.0002986300000000 ] - [ 0.0001647800000000, 0.0001066700000000, -0.0006324000000000 ] - [ -0.0000003700000000, 0.0001154300000000, -0.0000003400000000 ] - [ 0.0000003500000000, 0.0001150800000000, 0.0000002600000000 ] - [ 0.0002362600000000, -0.0000563100000000, 0.0004005800000000 ] - [ 0.0001513100000000, -0.0000561100000000, -0.0000639100000000 ] - [ -0.0000004000000000, -0.0000155700000000, 0.0000001500000000 ] - [ 0.0000005900000000, -0.0000162700000000, -0.0000001300000000 ] - [ -0.0001514400000000, 0.0001363800000000, 0.0000639600000000 ] - [ -0.0002364600000000, 0.0001360300000000, -0.0004004600000000 ] - [ -0.0001649100000000, 0.0002985100000000, 0.0006328000000000 ] - [ 0.0005542600000000, 0.0002983500000000, -0.0002985700000000 ] - [ -0.0093951400000000, -0.0003222200000000, 0.0086188900000000 ] - [ -0.0093964100000000, 0.0001189700000000, 0.0086187200000000 ] - [ 0.0094002400000000, -0.0020684600000000, -0.0086169200000000 ] - [ 0.0093947300000000, 0.0008408000000000, -0.0086174300000000 ] - [ -0.0093979200000000, -0.0018864000000000, 0.0086155800000000 ] - [ -0.0093961000000000, 0.0010262000000000, 0.0086175900000000 ] - [ 0.0093951800000000, -0.0001402700000000, -0.0086177300000000 ] - [ 0.0093956900000000, 0.0002998100000000, -0.0086171600000000 ] - [ -0.0094916900000000, -0.0000715200000000, 0.0087534100000000 ] - [ -0.0093005600000000, -0.0000697700000000, 0.0084810700000000 ] - [ 0.0113257800000000, 0.0015963800000000, -0.0074934900000000 ] - [ 0.0074818000000000, 0.0015939300000000, -0.0097301000000000 ] - [ -0.0074802400000000, 0.0017775900000000, 0.0097290800000000 ] - [ -0.0113240900000000, 0.0017785700000000, 0.0074917000000000 ] - [ 0.0093028500000000, 0.0001125900000000, -0.0084801100000000 ] - [ 0.0094892600000000, 0.0001117400000000, -0.0087517300000000 ] - [ 0.0008407800000000, -0.0027453500000000, -0.0017006800000000 ] - [ 0.0008829000000000, -0.0029344900000000, -0.0018130500000000 ] - [ -0.0008916800000000, 0.0026856300000000, 0.0024439300000000 ] - [ -0.0006605800000000, 0.0020228400000000, 0.0022099100000000 ] - [ 0.0000372400000000, 0.0000584500000000, -0.0000548900000000 ] - [ -0.0000404500000000, -0.0000976700000000, 0.0000540200000000 ] - [ 0.0009994600000000, 0.0032013400000000, -0.0018851500000000 ] - [ 0.0007694600000000, 0.0025392200000000, -0.0016528400000000 ] - [ -0.0035604300000000, -0.0000610600000000, -0.0010082700000000 ] - [ -0.0035605400000000, -0.0002178300000000, -0.0010084100000000 ] - [ 0.0035622300000000, 0.0002949200000000, 0.0010083700000000 ] - [ 0.0035606100000000, -0.0002951000000000, 0.0010087300000000 ] - [ 0.0003330500000000, 0.0006124100000000, -0.0002898900000000 ] - [ -0.0003451000000000, -0.0006040700000000, 0.0003658900000000 ] - [ 0.0035601900000000, 0.0002136900000000, 0.0010081700000000 ] - [ 0.0035607000000000, 0.0000568700000000, 0.0010085100000000 ] - [ -0.0007214600000000, -0.0024445100000000, 0.0016315700000000 ] - [ -0.0009525000000000, -0.0031072900000000, 0.0018645200000000 ] - [ -0.0008806900000000, 0.0029006200000000, 0.0018133700000000 ] - [ -0.0008382200000000, 0.0027109400000000, 0.0017006400000000 ] - [ -0.0000003900000000, 0.0002958700000000, -0.0000003200000000 ] - [ 0.0000004100000000, -0.0001641700000000, 0.0000002700000000 ] - [ -0.0007326000000000, -0.0022296600000000, 0.0022612300000000 ] - [ -0.0007747100000000, -0.0024188500000000, 0.0023738300000000 ] - [ 0.0007726800000000, 0.0023848100000000, -0.0023741200000000 ] - [ 0.0007306000000000, 0.0021958900000000, -0.0022615900000000 ] - [ 0.0006133200000000, -0.0019287600000000, -0.0021890000000000 ] - [ 0.0008442100000000, -0.0025909900000000, -0.0024225100000000 ] - [ -0.0003198000000000, 0.0006239000000000, 0.0002918600000000 ] - [ 0.0003443100000000, -0.0006041000000000, -0.0003660700000000 ] - [ -0.0035630700000000, 0.0005705200000000, -0.0010089800000000 ] - [ -0.0035605500000000, -0.0000195100000000, -0.0010086000000000 ] - [ -0.0000366300000000, 0.0000575600000000, 0.0000541100000000 ] - [ 0.0000412300000000, -0.0000991100000000, -0.0000553200000000 ] - [ -0.0000002000000000, 0.0000134200000000, -0.0000002500000000 ] - [ -0.0000001900000000, -0.0000458100000000, -0.0000001800000000 ] - [ 0.0009230800000000, -0.0028593900000000, -0.0018520700000000 ] - [ 0.0008279200000000, -0.0028451700000000, -0.0016883400000000 ] - [ -0.0003507200000000, 0.0020242600000000, 0.0023802200000000 ] - [ -0.0007327000000000, 0.0019282100000000, 0.0020636500000000 ] - [ 0.0000372100000000, 0.0000585300000000, -0.0000550200000000 ] - [ -0.0000408500000000, -0.0000984200000000, 0.0000546000000000 ] - [ 0.0004595400000000, 0.0025415600000000, -0.0018177800000000 ] - [ 0.0008404800000000, 0.0024436400000000, -0.0015057100000000 ] - [ -0.0035286100000000, -0.0001544500000000, -0.0010409100000000 ] - [ -0.0035928300000000, -0.0001543100000000, -0.0009768400000000 ] - [ 0.0030097100000000, -0.0002376500000000, 0.0006435600000000 ] - [ 0.0041139000000000, -0.0002377900000000, 0.0013755300000000 ] - [ 0.0003193100000000, 0.0006229000000000, -0.0002908900000000 ] - [ -0.0003443200000000, -0.0006040700000000, 0.0003658700000000 ] - [ 0.0035936700000000, 0.0001205000000000, 0.0009772700000000 ] - [ 0.0035280000000000, 0.0001201700000000, 0.0010405200000000 ] - [ -0.0012660000000000, -0.0031148100000000, 0.0016910600000000 ] - [ -0.0008801700000000, -0.0032020900000000, 0.0020119500000000 ] - [ -0.0007987400000000, 0.0027876700000000, 0.0016626800000000 ] - [ -0.0008938800000000, 0.0028015500000000, 0.0018262800000000 ] - [ 0.0000001200000000, -0.0000448100000000, 0.0000003400000000 ] - [ 0.0000003700000000, 0.0000192900000000, 0.0000006000000000 ] - [ -0.0008152900000000, -0.0023438000000000, 0.0024129300000000 ] - [ -0.0007194100000000, -0.0023286300000000, 0.0022480600000000 ] - [ 0.0006904500000000, 0.0022719800000000, -0.0022234500000000 ] - [ 0.0007854500000000, 0.0022851600000000, -0.0023865100000000 ] - [ 0.0011585700000000, -0.0026005500000000, -0.0022452500000000 ] - [ 0.0007717500000000, -0.0026858300000000, -0.0025697900000000 ] - [ -0.0003332900000000, 0.0006128600000000, 0.0002902000000000 ] - [ 0.0003445400000000, -0.0006031300000000, -0.0003650500000000 ] - [ -0.0041141500000000, 0.0000380900000000, -0.0013758000000000 ] - [ -0.0030102000000000, 0.0000377200000000, -0.0006440200000000 ] - [ -0.0000371300000000, 0.0000582100000000, 0.0000546800000000 ] - [ 0.0000407500000000, -0.0000982800000000, -0.0000545500000000 ] - [ -0.0000007800000000, -0.0000176100000000, -0.0000006400000000 ] - [ 0.0000000400000000, -0.0000175400000000, 0.0000001700000000 ]- atom: 3 displacement: [ -0.0000774527778068, 0.0000000000000000, 0.0099997000488620 ] forces: - [ 0.0002563600000000, -0.0000962400000000, -0.0001272600000000 ] - [ -0.0001143100000000, -0.0000956500000000, -0.0001640400000000 ] - [ -0.0000310200000000, -0.0000084900000000, -0.0013926800000000 ] - [ -0.0001172300000000, 0.0000000200000000, -0.0001387000000000 ] - [ 0.0000534000000000, -0.0000961600000000, 0.0003951800000000 ] - [ 0.0001761200000000, -0.0000961900000000, 0.0001578600000000 ] - [ -0.0000047700000000, -0.0000002200000000, 0.0001682900000000 ] - [ 0.0000102100000000, -0.0000000200000000, 0.0000587300000000 ] - [ -0.0003348100000000, 0.0000960800000000, 0.0000592400000000 ] - [ -0.0002126900000000, 0.0000961500000000, -0.0001775900000000 ] - [ 0.0006433600000000, 0.0000958000000000, 0.0002092700000000 ] - [ 0.0002745200000000, 0.0000960800000000, 0.0001718900000000 ] - [ -0.0004617200000000, 0.0003368100000000, -0.0001531500000000 ] - [ -0.0004612200000000, -0.0005285700000000, -0.0001536200000000 ] - [ 0.0000710100000000, 0.0000007800000000, -0.0001210400000000 ] - [ 0.0000715800000000, -0.0000001400000000, -0.0001205600000000 ] - [ 0.0002718500000000, 0.0000471800000000, 0.0004133200000000 ] - [ 0.0002717500000000, -0.0002395000000000, 0.0004130100000000 ] - [ -0.0000044000000000, 0.0000004000000000, 0.0000585400000000 ] - [ -0.0000035400000000, -0.0000001300000000, 0.0000584000000000 ] - [ -0.0001166300000000, 0.0002391900000000, 0.0000776200000000 ] - [ -0.0001167100000000, -0.0000467000000000, 0.0000773400000000 ] - [ -0.0000724000000000, 0.0005271800000000, 0.0001833800000000 ] - [ -0.0000722000000000, -0.0003352000000000, 0.0001826200000000 ] - [ -0.0091538400000000, -0.0000904500000000, 0.0091272500000000 ] - [ -0.0093892500000000, -0.0000915800000000, 0.0088661400000000 ] - [ 0.0073425000000000, -0.0000918000000000, -0.0105653500000000 ] - [ 0.0096133000000000, -0.0000921100000000, -0.0091765900000000 ] - [ -0.0114450000000000, 0.0000904500000000, 0.0066826900000000 ] - [ -0.0091784400000000, 0.0000930600000000, 0.0080582400000000 ] - [ 0.0096360800000000, 0.0000915300000000, -0.0081082700000000 ] - [ 0.0094028600000000, 0.0000894300000000, -0.0083674700000000 ] - [ -0.0095262700000000, 0.0001006900000000, 0.0090431300000000 ] - [ -0.0095228200000000, -0.0002820100000000, 0.0090429100000000 ] - [ 0.0103332900000000, 0.0015582100000000, -0.0103516800000000 ] - [ 0.0103313400000000, -0.0017377700000000, -0.0103505400000000 ] - [ -0.0084609300000000, 0.0017382200000000, 0.0068951000000000 ] - [ -0.0084626500000000, -0.0015519400000000, 0.0068954500000000 ] - [ 0.0092685200000000, 0.0002835200000000, -0.0081900400000000 ] - [ 0.0092675300000000, -0.0000989600000000, -0.0081895600000000 ] - [ 0.0008729900000000, -0.0028659000000000, -0.0018713300000000 ] - [ 0.0008735500000000, -0.0028862100000000, -0.0018308400000000 ] - [ -0.0006736800000000, 0.0022996800000000, 0.0024463800000000 ] - [ -0.0008458600000000, 0.0024953100000000, 0.0024440900000000 ] - [ 0.0000553600000000, 0.0000923700000000, -0.0001942700000000 ] - [ 0.0000587700000000, 0.0001014700000000, -0.0001641900000000 ] - [ 0.0009400600000000, 0.0028310800000000, -0.0016288300000000 ] - [ 0.0007674300000000, 0.0026347800000000, -0.0016321700000000 ] - [ -0.0038011300000000, -0.0001373700000000, -0.0012761000000000 ] - [ -0.0036338400000000, -0.0001374200000000, -0.0010951700000000 ] - [ 0.0050471400000000, -0.0001378800000000, 0.0018323900000000 ] - [ 0.0036652000000000, -0.0001377800000000, 0.0010842600000000 ] - [ -0.0001708200000000, -0.0002978100000000, 0.0007424100000000 ] - [ -0.0002349700000000, -0.0003982800000000, 0.0004434300000000 ] - [ 0.0033189700000000, 0.0001373800000000, 0.0007420200000000 ] - [ 0.0034873000000000, 0.0001372900000000, 0.0009240000000000 ] - [ -0.0007815200000000, -0.0028149700000000, 0.0018882600000000 ] - [ -0.0009545600000000, -0.0030118700000000, 0.0018864400000000 ] - [ -0.0008487200000000, 0.0027803600000000, 0.0016443600000000 ] - [ -0.0008478000000000, 0.0027595400000000, 0.0016846300000000 ] - [ 0.0008739300000000, 0.0000000000000000, 0.0008439100000000 ] - [ -0.0000468400000000, -0.0000000500000000, 0.0000112600000000 ] - [ -0.0007407200000000, -0.0022648200000000, 0.0022051200000000 ] - [ -0.0007397700000000, -0.0022440100000000, 0.0022453200000000 ] - [ 0.0007646500000000, 0.0023499800000000, -0.0024319000000000 ] - [ 0.0007658300000000, 0.0023709500000000, -0.0023919400000000 ] - [ 0.0008318200000000, -0.0023147900000000, -0.0021867700000000 ] - [ 0.0006591700000000, -0.0021187600000000, -0.0021897200000000 ] - [ -0.0001713700000000, 0.0002984100000000, 0.0007428700000000 ] - [ -0.0002342900000000, 0.0003970100000000, 0.0004421400000000 ] - [ -0.0020870600000000, 0.0001377200000000, -0.0001532600000000 ] - [ -0.0034560300000000, 0.0001377700000000, -0.0009345400000000 ] - [ 0.0000557700000000, -0.0000928900000000, -0.0001949500000000 ] - [ 0.0000586800000000, -0.0001016400000000, -0.0001643000000000 ] - [ -0.0002032000000000, 0.0000000500000000, -0.0002709500000000 ] - [ -0.0000575500000000, -0.0000001200000000, -0.0000897400000000 ] - [ 0.0009761700000000, -0.0030160900000000, -0.0019996700000000 ] - [ 0.0009017300000000, -0.0028349100000000, -0.0018514600000000 ] - [ -0.0014325500000000, 0.0034917400000000, 0.0030733000000000 ] - [ -0.0007755200000000, 0.0021907300000000, 0.0024118600000000 ] - [ 0.0000553800000000, 0.0000923900000000, -0.0001945300000000 ] - [ 0.0000587500000000, 0.0001013700000000, -0.0001641800000000 ] - [ 0.0001890800000000, 0.0016529300000000, -0.0009608400000000 ] - [ 0.0008375800000000, 0.0029389200000000, -0.0016633400000000 ] - [ -0.0035786600000000, -0.0001683700000000, -0.0010951500000000 ] - [ -0.0035780600000000, -0.0001063600000000, -0.0010949300000000 ] - [ 0.0034728400000000, -0.0002408400000000, 0.0011017900000000 ] - [ 0.0034735200000000, -0.0000350100000000, 0.0011020900000000 ] - [ -0.0001723400000000, -0.0002978300000000, 0.0007430300000000 ] - [ -0.0002344600000000, -0.0003971100000000, 0.0004415000000000 ] - [ 0.0035434400000000, 0.0001063800000000, 0.0009245200000000 ] - [ 0.0035429500000000, 0.0001682900000000, 0.0009240900000000 ] - [ -0.0015393600000000, -0.0040056200000000, 0.0025233200000000 ] - [ -0.0008836700000000, -0.0027070600000000, 0.0018543300000000 ] - [ -0.0007452900000000, 0.0026298000000000, 0.0015161000000000 ] - [ -0.0008201900000000, 0.0028120200000000, 0.0016651900000000 ] - [ 0.0003803500000000, -0.0000011800000000, 0.0007652200000000 ] - [ 0.0003806100000000, 0.0000005200000000, 0.0007654500000000 ] - [ -0.0006374200000000, -0.0021145200000000, 0.0020770300000000 ] - [ -0.0007117300000000, -0.0022957100000000, 0.0022253100000000 ] - [ 0.0008679500000000, 0.0025000200000000, -0.0025602600000000 ] - [ 0.0007932100000000, 0.0023182700000000, -0.0024113200000000 ] - [ 0.0000796200000000, -0.0011351500000000, -0.0015274200000000 ] - [ 0.0007294400000000, -0.0024235600000000, -0.0022216300000000 ] - [ -0.0001726700000000, 0.0002978900000000, 0.0007428600000000 ] - [ -0.0002343300000000, 0.0003968100000000, 0.0004412400000000 ] - [ -0.0036480000000000, 0.0000342000000000, -0.0009160900000000 ] - [ -0.0036475500000000, 0.0002412200000000, -0.0009159800000000 ] - [ 0.0000552900000000, -0.0000921700000000, -0.0001944900000000 ] - [ 0.0000585500000000, -0.0001014600000000, -0.0001640700000000 ] - [ -0.0000925300000000, 0.0000000400000000, -0.0001817200000000 ] - [ -0.0000917400000000, -0.0000000900000000, -0.0001808700000000 ]- atom: 25 displacement: [ 0.0099997743158356, 0.0000000000000000, 0.0000671835720664 ] forces: - [ -0.0026358900000000, -0.0000970900000000, -0.0002072000000000 ] - [ -0.0003562800000000, -0.0000956900000000, -0.0002949700000000 ] - [ 0.0001838500000000, -0.0000001700000000, 0.0002452600000000 ] - [ 0.0001080000000000, 0.0000002100000000, 0.0000099000000000 ] - [ 0.0036699800000000, -0.0000959400000000, -0.0013115100000000 ] - [ 0.0003240800000000, -0.0000961300000000, 0.0001911700000000 ] - [ 0.0032538100000000, -0.0000004900000000, -0.0020331400000000 ] - [ 0.0002301100000000, 0.0000000600000000, 0.0002174600000000 ] - [ -0.0018747400000000, 0.0000960900000000, -0.0001934900000000 ] - [ -0.0005286000000000, 0.0000962600000000, -0.0002130200000000 ] - [ 0.0001441000000000, 0.0000959400000000, 0.0006559500000000 ] - [ 0.0001619600000000, 0.0000959500000000, 0.0001676500000000 ] - [ 0.0001741600000000, -0.0001523200000000, -0.0001098600000000 ] - [ 0.0001743200000000, -0.0000394700000000, -0.0001097400000000 ] - [ -0.0001021100000000, -0.0000927400000000, -0.0001261900000000 ] - [ -0.0001018800000000, 0.0000927200000000, -0.0001263200000000 ] - [ -0.0006511200000000, -0.0024166400000000, 0.0009141800000000 ] - [ -0.0006518800000000, 0.0022252300000000, 0.0009132600000000 ] - [ -0.0005565300000000, -0.0019354000000000, 0.0009186700000000 ] - [ -0.0005571600000000, 0.0019349100000000, 0.0009167300000000 ] - [ 0.0003286200000000, -0.0003625700000000, -0.0001529900000000 ] - [ 0.0003284900000000, 0.0005550500000000, -0.0001531000000000 ] - [ 0.0002116100000000, 0.0000032700000000, -0.0000626400000000 ] - [ 0.0002118300000000, 0.0001884200000000, -0.0000624700000000 ] - [ -0.0952569900000000, -0.0001030800000000, 0.0083781600000000 ] - [ -0.0113313200000000, -0.0000913300000000, 0.0105040500000000 ] - [ 0.0103057700000000, -0.0000931000000000, -0.0095219000000000 ] - [ 0.0094862200000000, -0.0000915700000000, -0.0088595700000000 ] - [ -0.0098660800000000, 0.0000912700000000, 0.0087002500000000 ] - [ -0.0098371300000000, 0.0000923400000000, 0.0085415400000000 ] - [ 0.0188132400000000, 0.0000926000000000, -0.0021522000000000 ] - [ 0.0099147400000000, 0.0000909100000000, -0.0086509100000000 ] - [ -0.0065984500000000, -0.0002671600000000, 0.0076480600000000 ] - [ -0.0065976600000000, 0.0000834700000000, 0.0076483300000000 ] - [ 0.0076468700000000, -0.0013413000000000, -0.0080414700000000 ] - [ 0.0076469500000000, 0.0011591900000000, -0.0080389100000000 ] - [ -0.0089778300000000, -0.0003194000000000, 0.0086028200000000 ] - [ -0.0089787100000000, 0.0005022800000000, 0.0086029200000000 ] - [ 0.0117626700000000, 0.0036743300000000, -0.0117458900000000 ] - [ 0.0117605000000000, -0.0034881100000000, -0.0117428500000000 ] - [ 0.0006929500000000, -0.0034596000000000, -0.0026800000000000 ] - [ 0.0007854400000000, -0.0025850400000000, -0.0017482900000000 ] - [ -0.0005917200000000, 0.0022548300000000, 0.0022475700000000 ] - [ -0.0006385000000000, 0.0022226000000000, 0.0023225600000000 ] - [ 0.0038149300000000, 0.0027546300000000, -0.0021087900000000 ] - [ 0.0005099500000000, 0.0008467800000000, -0.0005842600000000 ] - [ 0.0005820300000000, 0.0025783000000000, -0.0012256900000000 ] - [ 0.0008112300000000, 0.0027467800000000, -0.0016802100000000 ] - [ -0.0070432200000000, -0.0001379900000000, -0.0030952000000000 ] - [ -0.0037938800000000, -0.0001373100000000, -0.0010988400000000 ] - [ 0.0037355500000000, -0.0001378700000000, 0.0010933000000000 ] - [ 0.0037319000000000, -0.0001378300000000, 0.0011721800000000 ] - [ 0.0001650400000000, 0.0001015000000000, -0.0001246700000000 ] - [ 0.0002260300000000, 0.0002560100000000, -0.0001879000000000 ] - [ 0.0397520300000000, 0.0001436100000000, 0.0223257500000000 ] - [ 0.0038472100000000, 0.0001375400000000, 0.0010360000000000 ] - [ -0.0007000700000000, -0.0027708600000000, 0.0016898300000000 ] - [ -0.0007468800000000, -0.0027387700000000, 0.0017648500000000 ] - [ 0.0129204600000000, -0.0109817000000000, -0.0090591100000000 ] - [ -0.0002734800000000, 0.0020099800000000, 0.0012615600000000 ] - [ 0.0001927600000000, 0.0000000700000000, 0.0001235100000000 ] - [ 0.0002109100000000, -0.0000000700000000, 0.0001983800000000 ] - [ 0.0130286200000000, 0.0114946700000000, -0.0085107000000000 ] - [ -0.0001657800000000, -0.0014937000000000, 0.0018219100000000 ] - [ 0.0005855600000000, 0.0029429600000000, -0.0032407800000000 ] - [ 0.0006773900000000, 0.0020692900000000, -0.0023083800000000 ] - [ 0.0004734100000000, -0.0020616000000000, -0.0017827200000000 ] - [ 0.0007033000000000, -0.0022311000000000, -0.0022382100000000 ] - [ 0.0001650500000000, -0.0001012500000000, -0.0001244100000000 ] - [ 0.0002264200000000, -0.0002569400000000, -0.0001888200000000 ] - [ -0.0040390500000000, 0.0001379200000000, -0.0010000300000000 ] - [ -0.0036062900000000, 0.0001378600000000, -0.0009949800000000 ] - [ 0.0038128300000000, -0.0027469700000000, -0.0021002800000000 ] - [ 0.0005103300000000, -0.0008472800000000, -0.0005847200000000 ] - [ 0.0088222800000000, 0.0000015800000000, 0.0046530200000000 ] - [ 0.0000592100000000, 0.0000000200000000, -0.0001045500000000 ] - [ 0.0005541100000000, -0.0027592400000000, -0.0012659100000000 ] - [ 0.0000954500000000, -0.0017522500000000, -0.0007630700000000 ] - [ -0.0008308900000000, 0.0021955800000000, 0.0022498200000000 ] - [ -0.0009352400000000, 0.0025334600000000, 0.0024560200000000 ] - [ -0.0014336900000000, -0.0011264600000000, 0.0008292800000000 ] - [ -0.0003699800000000, -0.0001894700000000, 0.0002504500000000 ] - [ 0.0013080400000000, 0.0039845500000000, -0.0028579100000000 ] - [ 0.0008902800000000, 0.0027387700000000, -0.0018726000000000 ] - [ -0.0031139500000000, -0.0003569300000000, -0.0005090400000000 ] - [ -0.0031139800000000, 0.0000818100000000, -0.0005097600000000 ] - [ 0.0034208700000000, -0.0000490600000000, 0.0008799200000000 ] - [ 0.0034211800000000, -0.0002264500000000, 0.0008802700000000 ] - [ -0.0002364600000000, -0.0002775600000000, 0.0002738400000000 ] - [ -0.0000424600000000, 0.0000243600000000, 0.0000033300000000 ] - [ 0.0025252500000000, -0.0000100800000000, 0.0006985500000000 ] - [ 0.0025255600000000, 0.0002841800000000, 0.0006986600000000 ] - [ -0.0009391700000000, -0.0027117700000000, 0.0016919900000000 ] - [ -0.0010433400000000, -0.0030491700000000, 0.0018978200000000 ] - [ -0.0020401200000000, 0.0038237000000000, 0.0023213600000000 ] - [ -0.0012975100000000, 0.0031576100000000, 0.0020093000000000 ] - [ -0.0000610700000000, -0.0000432500000000, -0.0001235400000000 ] - [ -0.0000605000000000, 0.0000432200000000, -0.0001228900000000 ] - [ -0.0019314100000000, -0.0033066400000000, 0.0028820300000000 ] - [ -0.0011891700000000, -0.0026415000000000, 0.0025701800000000 ] - [ 0.0004459300000000, 0.0022425500000000, -0.0018264800000000 ] - [ -0.0000132200000000, 0.0012364600000000, -0.0013208800000000 ] - [ 0.0012001900000000, -0.0034692600000000, -0.0034173600000000 ] - [ 0.0007820800000000, -0.0022229300000000, -0.0024306700000000 ] - [ -0.0002367700000000, 0.0002781300000000, 0.0002744700000000 ] - [ -0.0000424300000000, -0.0000245400000000, 0.0000031900000000 ] - [ -0.0026180700000000, 0.0000383400000000, -0.0004192200000000 ] - [ -0.0026192500000000, 0.0002364500000000, -0.0004204500000000 ] - [ -0.0014337800000000, 0.0011262800000000, 0.0008288900000000 ] - [ -0.0003700000000000, 0.0001895700000000, 0.0002507000000000 ] - [ -0.0010112200000000, -0.0001990200000000, -0.0004476200000000 ] - [ -0.0010107100000000, 0.0001987500000000, -0.0004475000000000 ]- atom: 25 displacement: [ -0.0099997743158356, 0.0000000000000000, -0.0000671835720664 ] forces: - [ 0.0022533700000000, -0.0000948100000000, -0.0001376200000000 ] - [ -0.0000316500000000, -0.0000960300000000, -0.0000543800000000 ] - [ -0.0001840600000000, 0.0000000000000000, -0.0002462100000000 ] - [ -0.0001080300000000, -0.0000000900000000, -0.0000102400000000 ] - [ -0.0032625600000000, -0.0000965600000000, 0.0016462000000000 ] - [ 0.0000642600000000, -0.0000961200000000, 0.0001580200000000 ] - [ -0.0032706500000000, 0.0000003900000000, 0.0020462500000000 ] - [ -0.0002293100000000, 0.0000000400000000, -0.0002159100000000 ] - [ 0.0014806600000000, 0.0000963000000000, -0.0001504200000000 ] - [ 0.0001382900000000, 0.0000961000000000, -0.0001370000000000 ] - [ 0.0002459200000000, 0.0000958600000000, -0.0003054000000000 ] - [ 0.0002271300000000, 0.0000958800000000, 0.0001821400000000 ] - [ -0.0005634100000000, -0.0000389400000000, -0.0002409800000000 ] - [ -0.0005636800000000, -0.0001530100000000, -0.0002410400000000 ] - [ 0.0001025200000000, 0.0000926100000000, 0.0001264700000000 ] - [ 0.0001024100000000, -0.0000924700000000, 0.0001265100000000 ] - [ 0.0010428000000000, 0.0022327200000000, -0.0005653800000000 ] - [ 0.0010435500000000, -0.0024260000000000, -0.0005645800000000 ] - [ 0.0005555200000000, 0.0019257100000000, -0.0009202200000000 ] - [ 0.0005562400000000, -0.0019251000000000, -0.0009182400000000 ] - [ -0.0007155600000000, 0.0005547300000000, -0.0001959700000000 ] - [ -0.0007154700000000, -0.0003626300000000, -0.0001959000000000 ] - [ 0.0001762900000000, 0.0001879500000000, 0.0004120500000000 ] - [ 0.0001762600000000, 0.0000040000000000, 0.0004117600000000 ] - [ 0.0772259800000000, -0.0000795700000000, 0.0096524400000000 ] - [ -0.0074595000000000, -0.0000917500000000, 0.0067204600000000 ] - [ 0.0084834200000000, -0.0000903400000000, -0.0077037000000000 ] - [ 0.0093048600000000, -0.0000921000000000, -0.0083661200000000 ] - [ -0.0089258000000000, 0.0000914200000000, 0.0085258000000000 ] - [ -0.0089566700000000, 0.0000914400000000, 0.0086830700000000 ] - [ -0.0000161900000000, 0.0000905600000000, -0.0150737600000000 ] - [ 0.0088785900000000, 0.0000912600000000, -0.0085721200000000 ] - [ -0.0121968200000000, 0.0000910600000000, 0.0095763600000000 ] - [ -0.0121959700000000, -0.0002728300000000, 0.0095759700000000 ] - [ 0.0111491000000000, 0.0011616900000000, -0.0091869900000000 ] - [ 0.0111492300000000, -0.0013458000000000, -0.0091894400000000 ] - [ -0.0098134000000000, 0.0005027600000000, 0.0086222400000000 ] - [ -0.0098123300000000, -0.0003191100000000, 0.0086216300000000 ] - [ 0.0070370200000000, -0.0034755100000000, -0.0054918400000000 ] - [ 0.0070387900000000, 0.0036565100000000, -0.0054946000000000 ] - [ 0.0010265500000000, -0.0021922000000000, -0.0008417200000000 ] - [ 0.0009405500000000, -0.0030686800000000, -0.0017713700000000 ] - [ -0.0009173600000000, 0.0023675300000000, 0.0023892100000000 ] - [ -0.0008707000000000, 0.0023997200000000, 0.0023150200000000 ] - [ -0.0038430200000000, -0.0028380000000000, 0.0021860100000000 ] - [ -0.0005086200000000, -0.0008474300000000, 0.0005822100000000 ] - [ 0.0011454400000000, 0.0030790800000000, -0.0022953100000000 ] - [ 0.0009149600000000, 0.0029076400000000, -0.0018415200000000 ] - [ -0.0000639700000000, -0.0001368200000000, 0.0010839800000000 ] - [ -0.0033360600000000, -0.0001373500000000, -0.0009247300000000 ] - [ 0.0033938100000000, -0.0001378500000000, 0.0009288900000000 ] - [ 0.0033978200000000, -0.0001375900000000, 0.0008511800000000 ] - [ -0.0001652600000000, -0.0001015700000000, 0.0001248900000000 ] - [ -0.0002262600000000, -0.0002563000000000, 0.0001886800000000 ] - [ -0.0339780600000000, 0.0001307900000000, -0.0213192600000000 ] - [ 0.0032805800000000, 0.0001372200000000, 0.0009859600000000 ] - [ -0.0010255300000000, -0.0028836600000000, 0.0018313500000000 ] - [ -0.0009788800000000, -0.0029155000000000, 0.0017569000000000 ] - [ -0.0145923000000000, 0.0163754000000000, 0.0123813500000000 ] - [ -0.0014534800000000, 0.0036429700000000, 0.0022587700000000 ] - [ -0.0001927100000000, -0.0000000300000000, -0.0001236000000000 ] - [ -0.0002104600000000, 0.0000000500000000, -0.0001978800000000 ] - [ -0.0144841000000000, -0.0158561900000000, 0.0129535400000000 ] - [ -0.0013450000000000, -0.0031276100000000, 0.0028193300000000 ] - [ 0.0009176000000000, 0.0016770000000000, -0.0014018000000000 ] - [ 0.0008320300000000, 0.0025523400000000, -0.0023320600000000 ] - [ 0.0010373700000000, -0.0025636300000000, -0.0028541500000000 ] - [ 0.0008068100000000, -0.0023915000000000, -0.0023993800000000 ] - [ -0.0001651500000000, 0.0001011200000000, 0.0001247900000000 ] - [ -0.0002267900000000, 0.0002572600000000, 0.0001894300000000 ] - [ -0.0030886800000000, 0.0001374700000000, -0.0010200200000000 ] - [ -0.0035220400000000, 0.0001379300000000, -0.0010271900000000 ] - [ -0.0038409500000000, 0.0028303200000000, 0.0021774600000000 ] - [ -0.0005090400000000, 0.0008477300000000, 0.0005826200000000 ] - [ -0.0083238200000000, -0.0000015100000000, -0.0042161300000000 ] - [ -0.0000589000000000, -0.0000001600000000, 0.0001044900000000 ] - [ 0.0011702300000000, -0.0028918800000000, -0.0022531000000000 ] - [ 0.0016234500000000, -0.0038900200000000, -0.0027477200000000 ] - [ -0.0006791200000000, 0.0024269700000000, 0.0023879900000000 ] - [ -0.0005744400000000, 0.0020891200000000, 0.0021814500000000 ] - [ 0.0014296500000000, 0.0011229800000000, -0.0008316800000000 ] - [ 0.0003699400000000, 0.0001903300000000, -0.0002512000000000 ] - [ 0.0004199800000000, 0.0016643700000000, -0.0006552000000000 ] - [ 0.0008355000000000, 0.0029163600000000, -0.0016485300000000 ] - [ -0.0040094400000000, 0.0000838000000000, -0.0015134900000000 ] - [ -0.0040093000000000, -0.0003583300000000, -0.0015129000000000 ] - [ 0.0037069800000000, -0.0002260500000000, 0.0011421900000000 ] - [ 0.0037065300000000, -0.0000497100000000, 0.0011420200000000 ] - [ 0.0002368300000000, 0.0002776000000000, -0.0002744000000000 ] - [ 0.0000424700000000, -0.0000245100000000, -0.0000030100000000 ] - [ 0.0046049300000000, 0.0002827600000000, 0.0013266800000000 ] - [ 0.0046049800000000, -0.0000074700000000, 0.0013266900000000 ] - [ -0.0007871600000000, -0.0029429400000000, 0.0018299300000000 ] - [ -0.0006829600000000, -0.0026052900000000, 0.0016240100000000 ] - [ 0.0003198300000000, 0.0018254300000000, 0.0011986700000000 ] - [ -0.0004285000000000, 0.0024981600000000, 0.0015102000000000 ] - [ 0.0000608900000000, 0.0000433200000000, 0.0001236500000000 ] - [ 0.0000602600000000, -0.0000433900000000, 0.0001231300000000 ] - [ 0.0004276600000000, -0.0013103800000000, 0.0017587600000000 ] - [ -0.0003203800000000, -0.0019824600000000, 0.0020704300000000 ] - [ 0.0010620200000000, 0.0023765500000000, -0.0028135500000000 ] - [ 0.0015159400000000, 0.0033742700000000, -0.0033106500000000 ] - [ 0.0003112200000000, -0.0011477500000000, -0.0012116700000000 ] - [ 0.0007272500000000, -0.0023998800000000, -0.0022060600000000 ] - [ 0.0002372800000000, -0.0002782900000000, -0.0002749400000000 ] - [ 0.0000422900000000, 0.0000247700000000, -0.0000028400000000 ] - [ -0.0045114700000000, 0.0002351600000000, -0.0016010100000000 ] - [ -0.0045107300000000, 0.0000412000000000, -0.0015999900000000 ] - [ 0.0014298000000000, -0.0011227400000000, -0.0008312300000000 ] - [ 0.0003699600000000, -0.0001905400000000, -0.0002515100000000 ] - [ 0.0010102500000000, 0.0002017000000000, 0.0004448800000000 ] - [ 0.0010098400000000, -0.0002013900000000, 0.0004447500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001986100000000, -0.0026182500000000, -0.0001737800000000 ] - [ -0.0001943600000000, 0.0004845900000000, -0.0001754600000000 ] - [ 0.0000000300000000, -0.0002146600000000, 0.0000000600000000 ] - [ 0.0000001300000000, 0.0002278300000000, -0.0000001500000000 ] - [ 0.0001955200000000, -0.0026161000000000, 0.0001775700000000 ] - [ 0.0001950200000000, 0.0006027600000000, 0.0001749900000000 ] - [ -0.0000021600000000, -0.0019619000000000, -0.0000024300000000 ] - [ -0.0000004600000000, 0.0009513100000000, 0.0000003200000000 ] - [ -0.0001922700000000, -0.0017062900000000, -0.0001719900000000 ] - [ -0.0001950600000000, 0.0009761100000000, -0.0001746300000000 ] - [ 0.0001948000000000, -0.0000576900000000, 0.0001746200000000 ] - [ 0.0001945200000000, 0.0002607800000000, 0.0001751200000000 ] - [ -0.0001074800000000, -0.0000623700000000, -0.0003994700000000 ] - [ -0.0002803700000000, -0.0000629400000000, 0.0000492700000000 ] - [ -0.0000649500000000, 0.0000369600000000, 0.0001909400000000 ] - [ 0.0000649100000000, 0.0000377900000000, -0.0001916400000000 ] - [ -0.0020199800000000, 0.0017599300000000, -0.0011844300000000 ] - [ 0.0023963000000000, 0.0017501100000000, 0.0015248300000000 ] - [ -0.0018300000000000, 0.0016989800000000, -0.0016588800000000 ] - [ 0.0018411900000000, 0.0017071300000000, 0.0016638200000000 ] - [ 0.0001918300000000, 0.0000665500000000, -0.0003644300000000 ] - [ -0.0005800900000000, 0.0000663400000000, 0.0000138700000000 ] - [ 0.0001662500000000, 0.0000653900000000, -0.0002666900000000 ] - [ 0.0002219100000000, 0.0000666700000000, 0.0006164800000000 ] - [ -0.0098029700000000, -0.0867279700000000, 0.0090325800000000 ] - [ -0.0093958100000000, 0.0045572000000000, 0.0086131700000000 ] - [ 0.0093994400000000, -0.0031141500000000, -0.0086181500000000 ] - [ 0.0093957100000000, 0.0008628900000000, -0.0086140700000000 ] - [ -0.0093958000000000, -0.0006731300000000, 0.0086131100000000 ] - [ -0.0093977500000000, 0.0009260000000000, 0.0086135800000000 ] - [ 0.0093845100000000, -0.0007719000000000, -0.0086225200000000 ] - [ 0.0093977000000000, 0.0015612300000000, -0.0086127300000000 ] - [ -0.0092198500000000, -0.0004011800000000, 0.0088427700000000 ] - [ -0.0095728200000000, -0.0003959400000000, 0.0083818400000000 ] - [ 0.0081498000000000, -0.0003115900000000, -0.0097383800000000 ] - [ 0.0106384700000000, -0.0003078600000000, -0.0074898300000000 ] - [ -0.0089835200000000, 0.0000172300000000, 0.0084634100000000 ] - [ -0.0098071800000000, 0.0000198600000000, 0.0087611400000000 ] - [ 0.0130095500000000, 0.0070190400000000, -0.0143278700000000 ] - [ 0.0057853000000000, 0.0070144400000000, -0.0029065300000000 ] - [ 0.0006834100000000, -0.0022988100000000, -0.0015809100000000 ] - [ 0.0011041300000000, -0.0033605500000000, -0.0018446900000000 ] - [ -0.0008383100000000, 0.0026061200000000, 0.0024622400000000 ] - [ -0.0006695800000000, 0.0019954500000000, 0.0021335800000000 ] - [ 0.0027204700000000, 0.0070648600000000, -0.0036363900000000 ] - [ -0.0005071900000000, -0.0019100100000000, 0.0009365200000000 ] - [ 0.0016953300000000, 0.0040130300000000, -0.0028219500000000 ] - [ 0.0006960700000000, 0.0024339200000000, -0.0015342900000000 ] - [ -0.0035596200000000, 0.0000615700000000, -0.0010071000000000 ] - [ -0.0035655700000000, -0.0003343600000000, -0.0010109500000000 ] - [ 0.0035651100000000, 0.0000218900000000, 0.0010102900000000 ] - [ 0.0035657800000000, -0.0003123600000000, 0.0010110700000000 ] - [ 0.0001176900000000, 0.0003331100000000, -0.0002475900000000 ] - [ -0.0000832800000000, -0.0003257100000000, 0.0002992000000000 ] - [ 0.0036332200000000, 0.0060172800000000, 0.0010527000000000 ] - [ 0.0035646800000000, -0.0004465600000000, 0.0010103700000000 ] - [ -0.0007800400000000, -0.0025336400000000, 0.0016158000000000 ] - [ -0.0009482400000000, -0.0031436600000000, 0.0019440800000000 ] - [ -0.0143871800000000, 0.0318363500000000, 0.0199591400000000 ] - [ -0.0002386800000000, 0.0009968300000000, 0.0010315500000000 ] - [ 0.0000002500000000, 0.0001635100000000, 0.0000003900000000 ] - [ 0.0000005800000000, -0.0001231200000000, 0.0000006100000000 ] - [ 0.0133418000000000, 0.0274920600000000, -0.0166253700000000 ] - [ -0.0013813300000000, -0.0041378000000000, 0.0030502800000000 ] - [ 0.0009332600000000, 0.0028373400000000, -0.0024964500000000 ] - [ 0.0005137300000000, 0.0017787900000000, -0.0022333900000000 ] - [ -0.0000840500000000, -0.0011252000000000, -0.0012461900000000 ] - [ 0.0009220600000000, -0.0027051900000000, -0.0025438000000000 ] - [ -0.0001174800000000, 0.0003330800000000, 0.0002481900000000 ] - [ 0.0000837800000000, -0.0003264600000000, -0.0002995800000000 ] - [ -0.0035661200000000, 0.0003410900000000, -0.0010107500000000 ] - [ -0.0035648900000000, -0.0000043100000000, -0.0010102200000000 ] - [ -0.0029103800000000, 0.0073600500000000, 0.0039340500000000 ] - [ 0.0005097300000000, -0.0019069700000000, -0.0009409700000000 ] - [ -0.0000257500000000, 0.0022802700000000, -0.0000213600000000 ] - [ -0.0000010300000000, -0.0005867500000000, -0.0000008900000000 ] - [ 0.0002765800000000, -0.0024698200000000, -0.0009461500000000 ] - [ 0.0023487900000000, -0.0054598600000000, -0.0036665000000000 ] - [ -0.0006449800000000, 0.0022886900000000, 0.0021883500000000 ] - [ -0.0008921600000000, 0.0024044700000000, 0.0024807800000000 ] - [ 0.0001706900000000, 0.0006116200000000, -0.0003844600000000 ] - [ -0.0001302400000000, -0.0005836800000000, 0.0003590300000000 ] - [ 0.0009993800000000, 0.0031512700000000, -0.0017405300000000 ] - [ 0.0007900100000000, 0.0026843500000000, -0.0019700200000000 ] - [ -0.0030689700000000, -0.0005012600000000, -0.0001014200000000 ] - [ -0.0040556700000000, -0.0005040700000000, -0.0019204700000000 ] - [ 0.0034388500000000, -0.0001331900000000, 0.0009684000000000 ] - [ 0.0036905800000000, -0.0001335400000000, 0.0010531000000000 ] - [ 0.0001673200000000, 0.0004565600000000, -0.0002777300000000 ] - [ -0.0001068500000000, -0.0002353400000000, 0.0001610100000000 ] - [ 0.0026657800000000, 0.0000075400000000, 0.0008017000000000 ] - [ 0.0044612500000000, 0.0000092200000000, 0.0012205800000000 ] - [ -0.0009733000000000, -0.0028509700000000, 0.0018897900000000 ] - [ -0.0007271400000000, -0.0027367100000000, 0.0015986900000000 ] - [ -0.0008962300000000, 0.0032488800000000, 0.0019406100000000 ] - [ -0.0009016300000000, 0.0025476700000000, 0.0017150000000000 ] - [ -0.0004047700000000, 0.0000057300000000, -0.0003360000000000 ] - [ 0.0004049000000000, 0.0000059300000000, 0.0003361700000000 ] - [ -0.0007231200000000, -0.0018941500000000, 0.0021394100000000 ] - [ -0.0007151400000000, -0.0025908500000000, 0.0023627700000000 ] - [ 0.0013412400000000, 0.0026632200000000, -0.0031329500000000 ] - [ -0.0007401000000000, -0.0003367500000000, -0.0003974400000000 ] - [ 0.0006211300000000, -0.0019915500000000, -0.0023387200000000 ] - [ 0.0008285000000000, -0.0024552300000000, -0.0021063300000000 ] - [ -0.0001689100000000, 0.0004589700000000, 0.0002801800000000 ] - [ 0.0001066500000000, -0.0002352200000000, -0.0001606400000000 ] - [ -0.0026741000000000, -0.0000354800000000, -0.0000299400000000 ] - [ -0.0044537000000000, -0.0000321100000000, -0.0019858600000000 ] - [ -0.0001702300000000, 0.0006101400000000, 0.0003828100000000 ] - [ 0.0001291000000000, -0.0005829000000000, -0.0003582400000000 ] - [ -0.0008897900000000, -0.0002541800000000, -0.0002830400000000 ] - [ 0.0008925000000000, -0.0002557500000000, 0.0002814600000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001963700000000, 0.0024263000000000, -0.0001717600000000 ] - [ -0.0001945000000000, -0.0006762900000000, -0.0001761000000000 ] - [ 0.0000000200000000, 0.0002146000000000, 0.0000002900000000 ] - [ 0.0000000200000000, -0.0002277000000000, -0.0000002400000000 ] - [ 0.0001947900000000, 0.0024236000000000, 0.0001758000000000 ] - [ 0.0001949200000000, -0.0007950800000000, 0.0001750300000000 ] - [ -0.0000027100000000, 0.0019617400000000, -0.0000029700000000 ] - [ -0.0000001300000000, -0.0009512200000000, 0.0000014300000000 ] - [ -0.0001920300000000, 0.0018985900000000, -0.0001726700000000 ] - [ -0.0001953500000000, -0.0007837500000000, -0.0001745000000000 ] - [ 0.0001947700000000, 0.0002495200000000, 0.0001751100000000 ] - [ 0.0001945600000000, -0.0000689500000000, 0.0001756100000000 ] - [ -0.0002804800000000, -0.0001292500000000, 0.0000485000000000 ] - [ -0.0001076400000000, -0.0001291900000000, -0.0004000500000000 ] - [ 0.0000648500000000, -0.0000374100000000, -0.0001914100000000 ] - [ -0.0000648700000000, -0.0000372800000000, 0.0001911100000000 ] - [ 0.0023953300000000, -0.0019427400000000, 0.0015247200000000 ] - [ -0.0020209200000000, -0.0019519600000000, -0.0011847700000000 ] - [ 0.0018421600000000, -0.0017084200000000, 0.0016668600000000 ] - [ -0.0018288200000000, -0.0016975300000000, -0.0016558100000000 ] - [ -0.0005801900000000, 0.0001260000000000, 0.0000139600000000 ] - [ 0.0001916600000000, 0.0001257200000000, -0.0003644000000000 ] - [ 0.0002219000000000, 0.0001255100000000, 0.0006173000000000 ] - [ 0.0001662900000000, 0.0001260800000000, -0.0002660300000000 ] - [ -0.0097789000000000, 0.0865469300000000, 0.0089862200000000 ] - [ -0.0093961700000000, -0.0047403100000000, 0.0086151400000000 ] - [ 0.0093967100000000, 0.0029308200000000, -0.0086129900000000 ] - [ 0.0093963100000000, -0.0010465400000000, -0.0086148400000000 ] - [ -0.0093960300000000, 0.0008558400000000, 0.0086148900000000 ] - [ -0.0093968400000000, -0.0007420700000000, 0.0086138400000000 ] - [ 0.0093826000000000, 0.0009551600000000, -0.0086236100000000 ] - [ 0.0093981700000000, -0.0013791800000000, -0.0086119900000000 ] - [ -0.0095728900000000, 0.0002132900000000, 0.0083823600000000 ] - [ -0.0092179500000000, 0.0002185200000000, 0.0088432500000000 ] - [ 0.0106394400000000, 0.0001247000000000, -0.0074895000000000 ] - [ 0.0081509300000000, 0.0001283600000000, -0.0097379400000000 ] - [ -0.0098076500000000, 0.0001653500000000, 0.0087627500000000 ] - [ -0.0089837500000000, 0.0001638900000000, 0.0084644900000000 ] - [ 0.0057828200000000, -0.0068333900000000, -0.0029020700000000 ] - [ 0.0130066800000000, -0.0068329800000000, -0.0143231700000000 ] - [ 0.0010416400000000, -0.0033538900000000, -0.0019362900000000 ] - [ 0.0006215500000000, -0.0022940400000000, -0.0016741500000000 ] - [ -0.0006716000000000, 0.0020172200000000, 0.0021735500000000 ] - [ -0.0008399500000000, 0.0026276300000000, 0.0025024900000000 ] - [ -0.0029192900000000, -0.0073692400000000, 0.0039502600000000 ] - [ 0.0005100500000000, 0.0019064500000000, -0.0009410300000000 ] - [ 0.0000264300000000, 0.0016425500000000, -0.0006914100000000 ] - [ 0.0010300400000000, 0.0032213000000000, -0.0019858600000000 ] - [ -0.0035586200000000, -0.0003363900000000, -0.0010066700000000 ] - [ -0.0035661200000000, 0.0000596200000000, -0.0010116700000000 ] - [ 0.0035649800000000, -0.0002976600000000, 0.0010103900000000 ] - [ 0.0035649900000000, 0.0000369600000000, 0.0010107900000000 ] - [ -0.0001175900000000, -0.0003332200000000, 0.0002475800000000 ] - [ 0.0000839000000000, 0.0003267100000000, -0.0002995900000000 ] - [ 0.0036174800000000, -0.0057425500000000, 0.0010441000000000 ] - [ 0.0035651300000000, 0.0007213500000000, 0.0010105900000000 ] - [ -0.0009463600000000, -0.0031219600000000, 0.0019043400000000 ] - [ -0.0007779200000000, -0.0025112600000000, 0.0015761500000000 ] - [ 0.0132385800000000, -0.0269994500000000, -0.0171741900000000 ] - [ -0.0014894000000000, 0.0046543400000000, 0.0024890900000000 ] - [ -0.0000000200000000, -0.0001634700000000, -0.0000003000000000 ] - [ 0.0000001400000000, 0.0001231500000000, 0.0000003000000000 ] - [ -0.0142747000000000, -0.0312986700000000, 0.0205311900000000 ] - [ -0.0001305300000000, -0.0004816300000000, 0.0015911000000000 ] - [ 0.0005754100000000, 0.0017835300000000, -0.0021415600000000 ] - [ 0.0009955800000000, 0.0028437800000000, -0.0024063200000000 ] - [ 0.0015889600000000, -0.0034981400000000, -0.0033829700000000 ] - [ 0.0005878900000000, -0.0019181800000000, -0.0020921500000000 ] - [ 0.0001177000000000, -0.0003331900000000, -0.0002480600000000 ] - [ -0.0000833100000000, 0.0003255200000000, 0.0002990200000000 ] - [ -0.0035650900000000, -0.0000658000000000, -0.0010106500000000 ] - [ -0.0035650900000000, 0.0002801100000000, -0.0010105700000000 ] - [ 0.0027119000000000, -0.0070559400000000, -0.0036206700000000 ] - [ -0.0005069400000000, 0.0019104500000000, 0.0009363900000000 ] - [ -0.0000268400000000, -0.0022803400000000, -0.0000203100000000 ] - [ -0.0000006800000000, 0.0005865500000000, -0.0000006600000000 ] - [ 0.0014507800000000, -0.0031791000000000, -0.0025736000000000 ] - [ -0.0006315100000000, -0.0001785900000000, 0.0001591700000000 ] - [ -0.0008652200000000, 0.0023351000000000, 0.0024482700000000 ] - [ -0.0006180900000000, 0.0022195700000000, 0.0021557900000000 ] - [ -0.0001702500000000, -0.0006095300000000, 0.0003823600000000 ] - [ 0.0001290100000000, 0.0005828900000000, -0.0003583800000000 ] - [ 0.0007292500000000, 0.0025076900000000, -0.0017809300000000 ] - [ 0.0009366300000000, 0.0029712300000000, -0.0015492200000000 ] - [ -0.0040554300000000, 0.0002290900000000, -0.0019214700000000 ] - [ -0.0030686100000000, 0.0002266100000000, -0.0001025400000000 ] - [ 0.0036904500000000, -0.0001422900000000, 0.0010530800000000 ] - [ 0.0034385900000000, -0.0001421900000000, 0.0009685800000000 ] - [ -0.0001680100000000, -0.0004573600000000, 0.0002784100000000 ] - [ 0.0001066000000000, 0.0002349700000000, -0.0001604900000000 ] - [ 0.0044596400000000, 0.0002650400000000, 0.0012208200000000 ] - [ 0.0026645600000000, 0.0002676600000000, 0.0008019800000000 ] - [ -0.0007533000000000, -0.0028050000000000, 0.0016310100000000 ] - [ -0.0009997900000000, -0.0029192400000000, 0.0019222800000000 ] - [ -0.0008313800000000, 0.0024097400000000, 0.0015796700000000 ] - [ -0.0008234300000000, 0.0031070600000000, 0.0018024700000000 ] - [ 0.0004046600000000, -0.0000061400000000, 0.0003357500000000 ] - [ -0.0004051700000000, -0.0000057000000000, -0.0003362700000000 ] - [ -0.0007879500000000, -0.0027325000000000, 0.0025016200000000 ] - [ -0.0007936200000000, -0.0020320600000000, 0.0022759200000000 ] - [ 0.0001696400000000, 0.0019535900000000, -0.0015076600000000 ] - [ 0.0022412300000000, 0.0049437600000000, -0.0042306500000000 ] - [ 0.0008908200000000, -0.0026354700000000, -0.0022985900000000 ] - [ 0.0006816400000000, -0.0021680100000000, -0.0025285500000000 ] - [ 0.0001684000000000, -0.0004582700000000, -0.0002793600000000 ] - [ -0.0001071100000000, 0.0002357200000000, 0.0001612600000000 ] - [ -0.0044542300000000, 0.0003082900000000, -0.0019865800000000 ] - [ -0.0026751500000000, 0.0003105100000000, -0.0000307400000000 ] - [ 0.0001708600000000, -0.0006122400000000, -0.0003848900000000 ] - [ -0.0001304000000000, 0.0005835800000000, 0.0003588200000000 ] - [ 0.0008925000000000, 0.0002558200000000, 0.0002814900000000 ] - [ -0.0008896600000000, 0.0002542800000000, -0.0002829700000000 ]- atom: 25 displacement: [ -0.0000774527778068, 0.0000000000000000, 0.0099997000488620 ] forces: - [ -0.0002255300000000, -0.0000946500000000, 0.0045528100000000 ] - [ -0.0002141200000000, -0.0000961500000000, -0.0001197600000000 ] - [ 0.0000694600000000, 0.0000001100000000, 0.0005209100000000 ] - [ 0.0000620100000000, 0.0000000400000000, 0.0002620500000000 ] - [ -0.0019911500000000, -0.0000954200000000, -0.0011720900000000 ] - [ 0.0000493100000000, -0.0000963400000000, -0.0000909600000000 ] - [ -0.0010073300000000, 0.0000003500000000, -0.0019235000000000 ] - [ -0.0002604900000000, 0.0000000100000000, -0.0005508100000000 ] - [ -0.0001794900000000, 0.0000962600000000, 0.0024881700000000 ] - [ 0.0002081000000000, 0.0000959600000000, 0.0000603700000000 ] - [ 0.0001515200000000, 0.0000960700000000, 0.0009618800000000 ] - [ 0.0001781300000000, 0.0000958600000000, 0.0004486100000000 ] - [ -0.0001885400000000, -0.0003606100000000, -0.0001142000000000 ] - [ -0.0001882200000000, 0.0001686700000000, -0.0001141700000000 ] - [ -0.0000702500000000, 0.0001372600000000, 0.0004399000000000 ] - [ -0.0000703300000000, -0.0001371400000000, 0.0004400300000000 ] - [ 0.0013642200000000, -0.0021387000000000, -0.0011230400000000 ] - [ 0.0013633800000000, 0.0019463500000000, -0.0011229000000000 ] - [ 0.0006554200000000, -0.0011068500000000, -0.0017200200000000 ] - [ 0.0006553000000000, 0.0011072600000000, -0.0017190000000000 ] - [ -0.0004174300000000, -0.0002128600000000, 0.0000517500000000 ] - [ -0.0004170900000000, 0.0004052500000000, 0.0000516700000000 ] - [ 0.0002184300000000, 0.0001020200000000, 0.0009581400000000 ] - [ 0.0002183400000000, 0.0000900900000000, 0.0009576400000000 ] - [ -0.0087819800000000, -0.0000690900000000, -0.0769716700000000 ] - [ -0.0074588500000000, -0.0000925500000000, 0.0044120900000000 ] - [ 0.0084652200000000, -0.0000891000000000, -0.0063898500000000 ] - [ 0.0091435400000000, -0.0000918000000000, -0.0077905300000000 ] - [ -0.0093213700000000, 0.0000926800000000, 0.0109412100000000 ] - [ -0.0094758500000000, 0.0000915600000000, 0.0102133700000000 ] - [ 0.0157599100000000, 0.0000921300000000, -0.0042379200000000 ] - [ 0.0093605000000000, 0.0000915700000000, -0.0095948600000000 ] - [ -0.0103543900000000, -0.0003207500000000, 0.0043331600000000 ] - [ -0.0103553700000000, 0.0001365700000000, 0.0043331100000000 ] - [ 0.0099720500000000, -0.0012067400000000, -0.0065808800000000 ] - [ 0.0099696300000000, 0.0010237000000000, -0.0065809100000000 ] - [ -0.0094208000000000, 0.0002448200000000, 0.0102901800000000 ] - [ -0.0094204300000000, -0.0000602700000000, 0.0102900400000000 ] - [ 0.0062211000000000, -0.0056538000000000, -0.0045296400000000 ] - [ 0.0062242800000000, 0.0058320700000000, -0.0045355800000000 ] - [ 0.0005854000000000, -0.0031271300000000, -0.0022219000000000 ] - [ 0.0007173600000000, -0.0025435500000000, -0.0016192100000000 ] - [ -0.0005660800000000, 0.0019822900000000, 0.0016287800000000 ] - [ -0.0006152200000000, 0.0019798500000000, 0.0018722800000000 ] - [ -0.0030235100000000, -0.0051586900000000, 0.0061997800000000 ] - [ -0.0006796500000000, -0.0015672500000000, 0.0014601700000000 ] - [ 0.0015190200000000, 0.0032188500000000, -0.0024787200000000 ] - [ 0.0010176400000000, 0.0030859500000000, -0.0019434500000000 ] - [ -0.0057060900000000, -0.0001379400000000, -0.0026031500000000 ] - [ -0.0031740200000000, -0.0001374100000000, -0.0008358200000000 ] - [ 0.0031368500000000, -0.0001378600000000, 0.0002819500000000 ] - [ 0.0031434100000000, -0.0001375700000000, 0.0005021200000000 ] - [ 0.0001646900000000, 0.0002715800000000, -0.0008482500000000 ] - [ 0.0002794400000000, 0.0006123100000000, -0.0007988100000000 ] - [ 0.0237902400000000, 0.0001407200000000, 0.0211976200000000 ] - [ 0.0037372900000000, 0.0001374200000000, 0.0014734400000000 ] - [ -0.0006747900000000, -0.0024992500000000, 0.0010724100000000 ] - [ -0.0007235400000000, -0.0024957100000000, 0.0013146700000000 ] - [ -0.0112168500000000, 0.0204591600000000, 0.0217088900000000 ] - [ -0.0015250100000000, 0.0042034600000000, 0.0028616400000000 ] - [ -0.0004235300000000, -0.0000000400000000, -0.0009410800000000 ] - [ -0.0002297400000000, 0.0000000000000000, -0.0003762700000000 ] - [ -0.0111217200000000, -0.0199583200000000, 0.0222973100000000 ] - [ -0.0014162700000000, -0.0036873500000000, 0.0034212700000000 ] - [ 0.0004778200000000, 0.0026111200000000, -0.0027830100000000 ] - [ 0.0006090400000000, 0.0020273900000000, -0.0021797500000000 ] - [ 0.0014117700000000, -0.0027043700000000, -0.0030380800000000 ] - [ 0.0009095400000000, -0.0025700100000000, -0.0025014700000000 ] - [ 0.0001650600000000, -0.0002723200000000, -0.0008484000000000 ] - [ 0.0002795400000000, -0.0006123800000000, -0.0007989100000000 ] - [ -0.0036222300000000, 0.0001375600000000, -0.0012343500000000 ] - [ -0.0036350400000000, 0.0001378800000000, -0.0010832100000000 ] - [ -0.0030165400000000, 0.0051477200000000, 0.0061909700000000 ] - [ -0.0006802700000000, 0.0015680800000000, 0.0014612700000000 ] - [ 0.0058874900000000, 0.0000005800000000, 0.0062443700000000 ] - [ 0.0002434100000000, -0.0000001800000000, 0.0005285900000000 ] - [ 0.0010819500000000, -0.0025522000000000, -0.0020944600000000 ] - [ 0.0020621700000000, -0.0046062200000000, -0.0033415900000000 ] - [ -0.0005293900000000, 0.0019533600000000, 0.0017922700000000 ] - [ -0.0005120900000000, 0.0019597000000000, 0.0018425600000000 ] - [ -0.0009325400000000, -0.0011335000000000, 0.0012463500000000 ] - [ -0.0002077700000000, -0.0003911000000000, 0.0006831300000000 ] - [ 0.0009232100000000, 0.0036682100000000, -0.0024868900000000 ] - [ 0.0007679900000000, 0.0026718900000000, -0.0018442900000000 ] - [ -0.0036510500000000, 0.0002700900000000, -0.0014555800000000 ] - [ -0.0036513100000000, -0.0005446500000000, -0.0014555000000000 ] - [ 0.0032241700000000, -0.0000978000000000, 0.0005579900000000 ] - [ 0.0032238500000000, -0.0001776400000000, 0.0005578900000000 ] - [ 0.0003906900000000, 0.0005884600000000, -0.0008459800000000 ] - [ 0.0001613600000000, 0.0002303400000000, -0.0004093200000000 ] - [ 0.0050735000000000, 0.0004293700000000, 0.0021523700000000 ] - [ 0.0050746100000000, -0.0001544700000000, 0.0021523100000000 ] - [ -0.0006379700000000, -0.0024699800000000, 0.0012350300000000 ] - [ -0.0006209400000000, -0.0024763100000000, 0.0012856400000000 ] - [ -0.0015943100000000, 0.0039694800000000, 0.0027967200000000 ] - [ -0.0010549900000000, 0.0030881700000000, 0.0023317800000000 ] - [ -0.0006496100000000, -0.0000762800000000, -0.0008071100000000 ] - [ -0.0006502500000000, 0.0000764200000000, -0.0008075600000000 ] - [ -0.0014861300000000, -0.0034528600000000, 0.0033567800000000 ] - [ -0.0009470300000000, -0.0025722800000000, 0.0028924300000000 ] - [ 0.0009732000000000, 0.0020370500000000, -0.0026552800000000 ] - [ 0.0019557200000000, 0.0040915300000000, -0.0039070500000000 ] - [ 0.0008151800000000, -0.0031521100000000, -0.0030449600000000 ] - [ 0.0006595500000000, -0.0021557100000000, -0.0024018600000000 ] - [ 0.0003914300000000, -0.0005895500000000, -0.0008468800000000 ] - [ 0.0001613900000000, -0.0002305000000000, -0.0004094400000000 ] - [ -0.0042524600000000, 0.0005214000000000, -0.0017187100000000 ] - [ -0.0042513200000000, -0.0002454900000000, -0.0017178000000000 ] - [ -0.0009319800000000, 0.0011333500000000, 0.0012462900000000 ] - [ -0.0002081100000000, 0.0003911600000000, 0.0006834100000000 ] - [ 0.0016570900000000, 0.0003492300000000, 0.0014146700000000 ] - [ 0.0016564400000000, -0.0003490100000000, 0.0014141500000000 ]- atom: 25 displacement: [ 0.0000774527778068, 0.0000000000000000, -0.0099997000488620 ] forces: - [ -0.0001631400000000, -0.0000971800000000, -0.0049308000000000 ] - [ -0.0001749600000000, -0.0000956900000000, -0.0002302500000000 ] - [ -0.0000699000000000, -0.0000002000000000, -0.0005198900000000 ] - [ -0.0000617800000000, 0.0000000700000000, -0.0002619300000000 ] - [ 0.0023759300000000, -0.0000969200000000, 0.0015179600000000 ] - [ 0.0003394500000000, -0.0000960900000000, 0.0004402700000000 ] - [ 0.0010003300000000, -0.0000004400000000, 0.0019184900000000 ] - [ 0.0002597200000000, 0.0000000400000000, 0.0005506400000000 ] - [ -0.0002097200000000, 0.0000960400000000, -0.0028148500000000 ] - [ -0.0005969400000000, 0.0000963800000000, -0.0004086500000000 ] - [ 0.0002384900000000, 0.0000958000000000, -0.0006102200000000 ] - [ 0.0002110600000000, 0.0000959500000000, -0.0000978400000000 ] - [ -0.0002001400000000, 0.0001684100000000, -0.0002360700000000 ] - [ -0.0002003800000000, -0.0003601800000000, -0.0002361200000000 ] - [ 0.0000702500000000, -0.0001373000000000, -0.0004389000000000 ] - [ 0.0000704400000000, 0.0001373100000000, -0.0004390400000000 ] - [ -0.0009731400000000, 0.0019425500000000, 0.0014692100000000 ] - [ -0.0009724600000000, -0.0021348600000000, 0.0014690300000000 ] - [ -0.0006514200000000, 0.0011003900000000, 0.0017154000000000 ] - [ -0.0006512200000000, -0.0011006300000000, 0.0017143800000000 ] - [ 0.0000286900000000, 0.0004042100000000, -0.0004001200000000 ] - [ 0.0000282100000000, -0.0002119300000000, -0.0004000800000000 ] - [ 0.0001695800000000, 0.0000887500000000, -0.0006063100000000 ] - [ 0.0001697200000000, 0.0001027800000000, -0.0006059000000000 ] - [ -0.0100107300000000, -0.0001150300000000, 0.0943991600000000 ] - [ -0.0113276700000000, -0.0000904500000000, 0.0127979700000000 ] - [ 0.0103265100000000, -0.0000942800000000, -0.0108257900000000 ] - [ 0.0096478900000000, -0.0000913800000000, -0.0094291200000000 ] - [ -0.0094707700000000, 0.0000905100000000, 0.0062874100000000 ] - [ -0.0093183500000000, 0.0000917600000000, 0.0070127400000000 ] - [ 0.0030412100000000, 0.0000910500000000, -0.0129751800000000 ] - [ 0.0094333900000000, 0.0000915600000000, -0.0076276200000000 ] - [ -0.0084404200000000, 0.0001380200000000, 0.0128757800000000 ] - [ -0.0084394100000000, -0.0003203800000000, 0.0128757600000000 ] - [ 0.0088211400000000, 0.0010218600000000, -0.0106347300000000 ] - [ 0.0088237900000000, -0.0012053500000000, -0.0106346500000000 ] - [ -0.0093709800000000, -0.0000611300000000, 0.0069361700000000 ] - [ -0.0093712500000000, 0.0002430800000000, 0.0069362000000000 ] - [ 0.0125660900000000, 0.0058287900000000, -0.0126844800000000 ] - [ 0.0125629600000000, -0.0056406100000000, -0.0126784900000000 ] - [ 0.0011371400000000, -0.0025266900000000, -0.0013005100000000 ] - [ 0.0010080900000000, -0.0031096100000000, -0.0019013900000000 ] - [ -0.0009427500000000, 0.0026390700000000, 0.0030069700000000 ] - [ -0.0008937700000000, 0.0026413700000000, 0.0027654600000000 ] - [ 0.0028736500000000, 0.0049002000000000, -0.0060002000000000 ] - [ 0.0006792800000000, 0.0015603700000000, -0.0014584600000000 ] - [ 0.0002074000000000, 0.0024401100000000, -0.0010458900000000 ] - [ 0.0007085700000000, 0.0025688800000000, -0.0015801600000000 ] - [ -0.0014159800000000, -0.0001368800000000, 0.0005828800000000 ] - [ -0.0039548000000000, -0.0001373600000000, -0.0011885800000000 ] - [ 0.0039915600000000, -0.0001378700000000, 0.0017392100000000 ] - [ 0.0039845500000000, -0.0001378900000000, 0.0015206800000000 ] - [ -0.0001634900000000, -0.0002695200000000, 0.0008464200000000 ] - [ -0.0002784100000000, -0.0006101400000000, 0.0007960900000000 ] - [ -0.0172741600000000, 0.0001339100000000, -0.0194475600000000 ] - [ 0.0033915100000000, 0.0001372800000000, 0.0005518700000000 ] - [ -0.0010507200000000, -0.0031547100000000, 0.0024480700000000 ] - [ -0.0010019100000000, -0.0031572800000000, 0.0022071500000000 ] - [ 0.0098000500000000, -0.0153360000000000, -0.0184535200000000 ] - [ -0.0002031200000000, 0.0014498300000000, 0.0006638100000000 ] - [ 0.0004208100000000, 0.0000000400000000, 0.0009389100000000 ] - [ 0.0002294700000000, -0.0000000700000000, 0.0003754500000000 ] - [ 0.0099224700000000, 0.0158689100000000, -0.0179227300000000 ] - [ -0.0000956600000000, -0.0009344600000000, 0.0012250600000000 ] - [ 0.0010283800000000, 0.0020110100000000, -0.0018603300000000 ] - [ 0.0008997600000000, 0.0025933900000000, -0.0024614900000000 ] - [ 0.0000978700000000, -0.0019222700000000, -0.0016022300000000 ] - [ 0.0006007500000000, -0.0020534100000000, -0.0021382700000000 ] - [ -0.0001637300000000, 0.0002699500000000, 0.0008466700000000 ] - [ -0.0002787100000000, 0.0006103400000000, 0.0007961400000000 ] - [ -0.0035074100000000, 0.0001378500000000, -0.0007901900000000 ] - [ -0.0034941300000000, 0.0001378600000000, -0.0009408600000000 ] - [ 0.0028668700000000, -0.0048893500000000, -0.0059915400000000 ] - [ 0.0006798100000000, -0.0015614400000000, -0.0014595700000000 ] - [ -0.0055924300000000, -0.0000005500000000, -0.0060446300000000 ] - [ -0.0002434100000000, -0.0000000500000000, -0.0005275300000000 ] - [ 0.0006448200000000, -0.0030980900000000, -0.0014276300000000 ] - [ -0.0003397400000000, -0.0010417400000000, -0.0001750700000000 ] - [ -0.0009798500000000, 0.0026680900000000, 0.0028453600000000 ] - [ -0.0009967800000000, 0.0026618000000000, 0.0027948400000000 ] - [ 0.0009273500000000, 0.0011298500000000, -0.0012450600000000 ] - [ 0.0002069400000000, 0.0003902200000000, -0.0006810500000000 ] - [ 0.0008068700000000, 0.0019890000000000, -0.0010378000000000 ] - [ 0.0009580000000000, 0.0029829500000000, -0.0016793900000000 ] - [ -0.0034743700000000, -0.0005419500000000, -0.0005698100000000 ] - [ -0.0034744800000000, 0.0002669600000000, -0.0005704200000000 ] - [ 0.0039031500000000, -0.0001773000000000, 0.0014645900000000 ] - [ 0.0039031300000000, -0.0000984900000000, 0.0014646400000000 ] - [ -0.0003896000000000, -0.0005867600000000, 0.0008430100000000 ] - [ -0.0001610200000000, -0.0002298500000000, 0.0004082300000000 ] - [ 0.0020543700000000, -0.0001569300000000, -0.0001234800000000 ] - [ 0.0020542700000000, 0.0004315000000000, -0.0001229700000000 ] - [ -0.0010877100000000, -0.0031837100000000, 0.0022868200000000 ] - [ -0.0011045700000000, -0.0031771500000000, 0.0022360900000000 ] - [ -0.0001300500000000, 0.0016859900000000, 0.0007288100000000 ] - [ -0.0006712700000000, 0.0025672100000000, 0.0011908200000000 ] - [ 0.0006474400000000, 0.0000760800000000, 0.0008041700000000 ] - [ 0.0006480300000000, -0.0000762400000000, 0.0008047000000000 ] - [ -0.0000214200000000, -0.0011701500000000, 0.0012892100000000 ] - [ -0.0005628400000000, -0.0020513100000000, 0.0017512500000000 ] - [ 0.0005371800000000, 0.0025813600000000, -0.0019878200000000 ] - [ -0.0004492400000000, 0.0005252800000000, -0.0007307300000000 ] - [ 0.0006980700000000, -0.0014728100000000, -0.0015954300000000 ] - [ 0.0008499300000000, -0.0024668000000000, -0.0022374100000000 ] - [ -0.0003901800000000, 0.0005877700000000, 0.0008439700000000 ] - [ -0.0001611900000000, 0.0002300100000000, 0.0004082900000000 ] - [ -0.0028796500000000, -0.0002480500000000, -0.0003064500000000 ] - [ -0.0028814100000000, 0.0005233000000000, -0.0003077100000000 ] - [ 0.0009269100000000, -0.0011295500000000, -0.0012448900000000 ] - [ 0.0002071500000000, -0.0003904400000000, -0.0006813600000000 ] - [ -0.0016511100000000, -0.0003459500000000, -0.0014127000000000 ] - [ -0.0016505900000000, 0.0003458100000000, -0.0014123700000000 ]- atom: 41 displacement: [ 0.0099997743158356, 0.0000000000000000, 0.0000671835720664 ] forces: - [ -0.0001964300000000, -0.0001111200000000, -0.0001205500000000 ] - [ -0.0001884300000000, -0.0000767800000000, -0.0001438600000000 ] - [ -0.0000649100000000, -0.0000197900000000, 0.0000106800000000 ] - [ -0.0000279300000000, 0.0000218000000000, 0.0000118100000000 ] - [ 0.0003966300000000, -0.0001932300000000, 0.0003470400000000 ] - [ 0.0003058900000000, -0.0000132800000000, 0.0001920700000000 ] - [ -0.0004226900000000, -0.0001379000000000, 0.0000777200000000 ] - [ -0.0000851400000000, 0.0000907600000000, -0.0000933000000000 ] - [ -0.0006622600000000, -0.0002912300000000, -0.0000902900000000 ] - [ -0.0002143500000000, 0.0002432900000000, -0.0001865100000000 ] - [ 0.0009005200000000, -0.0003645200000000, 0.0005192300000000 ] - [ 0.0002433700000000, 0.0001614500000000, 0.0001905800000000 ] - [ -0.0001969100000000, -0.0000873900000000, -0.0001012200000000 ] - [ -0.0001911900000000, -0.0001188500000000, -0.0000231800000000 ] - [ 0.0000463800000000, -0.0000324500000000, 0.0000405100000000 ] - [ 0.0000529700000000, 0.0000617100000000, 0.0001143200000000 ] - [ 0.0001158700000000, -0.0000868000000000, 0.0001425100000000 ] - [ 0.0000550000000000, -0.0001183100000000, 0.0001992700000000 ] - [ 0.0002349900000000, 0.0000179900000000, -0.0000207200000000 ] - [ 0.0001987100000000, 0.0004044100000000, -0.0006686800000000 ] - [ -0.0002093200000000, 0.0003777100000000, -0.0003688400000000 ] - [ 0.0005652800000000, 0.0000345800000000, -0.0003555000000000 ] - [ 0.0001230700000000, 0.0000538100000000, 0.0001387700000000 ] - [ 0.0000176000000000, 0.0001631500000000, 0.0002382800000000 ] - [ -0.0095672800000000, -0.0002674600000000, 0.0083389300000000 ] - [ -0.0094736800000000, 0.0001486700000000, 0.0084732000000000 ] - [ 0.0095558000000000, -0.0001734300000000, -0.0084328400000000 ] - [ 0.0095097400000000, -0.0000088600000000, -0.0084803900000000 ] - [ -0.0096773600000000, -0.0007327100000000, 0.0092632700000000 ] - [ -0.0094488600000000, 0.0002578200000000, 0.0087699100000000 ] - [ 0.0231596700000000, -0.0137229300000000, -0.0189791600000000 ] - [ 0.0099859900000000, 0.0007078400000000, -0.0092637100000000 ] - [ -0.0097028600000000, -0.0006712200000000, 0.0088302000000000 ] - [ -0.0101579900000000, 0.0013844600000000, 0.0097985400000000 ] - [ 0.0093193300000000, 0.0000171200000000, -0.0083965500000000 ] - [ 0.0092165100000000, -0.0002262000000000, -0.0083802600000000 ] - [ -0.0093680900000000, 0.0001663600000000, 0.0085207300000000 ] - [ -0.0089579700000000, -0.0000426700000000, 0.0086725800000000 ] - [ 0.0089652600000000, 0.0000548100000000, -0.0088062600000000 ] - [ 0.0082264300000000, 0.0000619600000000, -0.0093451600000000 ] - [ -0.0167103500000000, 0.0153636100000000, 0.0117707400000000 ] - [ 0.0008037000000000, -0.0029031500000000, -0.0016895600000000 ] - [ -0.0008251800000000, 0.0024810000000000, 0.0022506100000000 ] - [ -0.0007109300000000, 0.0021792500000000, 0.0022294800000000 ] - [ 0.0000968400000000, 0.0001043800000000, 0.0000715700000000 ] - [ 0.0000357600000000, -0.0001311400000000, 0.0001195900000000 ] - [ 0.0008545300000000, 0.0028696800000000, -0.0018227600000000 ] - [ 0.0008359600000000, 0.0027995300000000, -0.0017760900000000 ] - [ -0.0017863500000000, -0.0019987900000000, -0.0016980200000000 ] - [ -0.0036370900000000, -0.0001389300000000, -0.0010035800000000 ] - [ 0.0036619500000000, -0.0001032000000000, 0.0009090000000000 ] - [ 0.0035638300000000, -0.0001600800000000, 0.0009969900000000 ] - [ 0.0001580000000000, 0.0002758400000000, -0.0002804600000000 ] - [ 0.0000173000000000, -0.0000090600000000, -0.0000374900000000 ] - [ 0.0035037600000000, 0.0001839100000000, 0.0009865200000000 ] - [ 0.0036470800000000, 0.0001130100000000, 0.0010564400000000 ] - [ -0.0000384400000000, -0.0023971800000000, 0.0004044500000000 ] - [ -0.0008673200000000, -0.0028387400000000, 0.0017558700000000 ] - [ -0.0008214600000000, 0.0029204700000000, 0.0018865300000000 ] - [ -0.0008206900000000, 0.0027241100000000, 0.0017861500000000 ] - [ -0.0001659400000000, 0.0000292700000000, -0.0001621800000000 ] - [ -0.0000747700000000, -0.0000166900000000, -0.0000774600000000 ] - [ -0.0007153800000000, -0.0022374500000000, 0.0023638900000000 ] - [ -0.0007949400000000, -0.0023851200000000, 0.0023594200000000 ] - [ -0.0009580300000000, 0.0022203000000000, -0.0008040900000000 ] - [ 0.0002999000000000, 0.0017298600000000, -0.0019775500000000 ] - [ 0.0007282100000000, -0.0022930200000000, -0.0023483800000000 ] - [ 0.0007446800000000, -0.0023447300000000, -0.0023667000000000 ] - [ 0.0001062000000000, -0.0000868600000000, -0.0001899700000000 ] - [ 0.0000427400000000, -0.0000576600000000, -0.0000740100000000 ] - [ -0.0036468800000000, 0.0001524900000000, -0.0010984700000000 ] - [ -0.0036454700000000, 0.0001174900000000, -0.0010938100000000 ] - [ 0.0001290200000000, 0.0001011500000000, 0.0002519000000000 ] - [ 0.0000539400000000, -0.0000687100000000, -0.0000198500000000 ] - [ -0.0011911100000000, 0.0010515800000000, 0.0005647400000000 ] - [ -0.0000130500000000, -0.0000953400000000, 0.0000496100000000 ] - [ 0.0011572300000000, -0.0028038900000000, -0.0017367300000000 ] - [ 0.0011571000000000, -0.0029462200000000, -0.0017713800000000 ] - [ -0.0007382500000000, 0.0024161900000000, 0.0025029400000000 ] - [ -0.0007424300000000, 0.0022885600000000, 0.0023423900000000 ] - [ 0.0005524300000000, 0.0003685800000000, -0.0013480400000000 ] - [ -0.0001971100000000, -0.0004382400000000, 0.0003201900000000 ] - [ 0.0008990600000000, 0.0028586500000000, -0.0018169800000000 ] - [ 0.0009420900000000, 0.0029431400000000, -0.0018627500000000 ] - [ -0.0033920700000000, -0.0000452200000000, -0.0008933900000000 ] - [ -0.0019341700000000, -0.0007888400000000, -0.0006248700000000 ] - [ 0.0035501700000000, -0.0001526800000000, 0.0010444700000000 ] - [ 0.0031669300000000, 0.0001352700000000, 0.0012264700000000 ] - [ -0.0000073400000000, 0.0000380300000000, -0.0000391900000000 ] - [ -0.0000219600000000, -0.0000289700000000, 0.0000085700000000 ] - [ 0.0034992400000000, 0.0001600300000000, 0.0010291200000000 ] - [ 0.0033670000000000, 0.0001093100000000, 0.0008577400000000 ] - [ -0.0008710400000000, -0.0028798500000000, 0.0018475100000000 ] - [ -0.0008711300000000, -0.0028306400000000, 0.0018315700000000 ] - [ -0.0008150000000000, 0.0029038400000000, 0.0017014100000000 ] - [ -0.0003874400000000, 0.0020638200000000, 0.0011996000000000 ] - [ 0.0000460700000000, -0.0000000300000000, 0.0000210800000000 ] - [ -0.0000890300000000, -0.0000081900000000, -0.0000962000000000 ] - [ -0.0006485400000000, -0.0022584100000000, 0.0021860700000000 ] - [ -0.0006482900000000, -0.0021587300000000, 0.0022047600000000 ] - [ 0.0010096000000000, 0.0023526600000000, -0.0023411200000000 ] - [ 0.0007959100000000, 0.0022942300000000, -0.0022893900000000 ] - [ 0.0008044200000000, -0.0023493000000000, -0.0023891400000000 ] - [ 0.0008042800000000, -0.0023858100000000, -0.0023846800000000 ] - [ -0.0000204400000000, 0.0000211300000000, 0.0000182200000000 ] - [ -0.0000085200000000, -0.0000340600000000, -0.0000444800000000 ] - [ -0.0035868600000000, 0.0001268100000000, -0.0010459100000000 ] - [ -0.0035538700000000, 0.0001450900000000, -0.0010295000000000 ] - [ 0.0019272100000000, -0.0032610800000000, -0.0031461500000000 ] - [ -0.0001334100000000, 0.0001107800000000, 0.0000718900000000 ] - [ 0.0003260200000000, -0.0000576400000000, 0.0002082300000000 ] - [ 0.0004207900000000, 0.0000081000000000, 0.0003114500000000 ]- atom: 41 displacement: [ -0.0099997743158356, 0.0000000000000000, -0.0000671835720664 ] forces: - [ -0.0001925500000000, -0.0000808500000000, -0.0002148100000000 ] - [ -0.0002007500000000, -0.0001148800000000, -0.0001912700000000 ] - [ 0.0000649400000000, 0.0000194800000000, -0.0000105400000000 ] - [ 0.0000279000000000, -0.0000217800000000, -0.0000119700000000 ] - [ -0.0000098000000000, 0.0000016600000000, -0.0000125900000000 ] - [ 0.0000816100000000, -0.0001795700000000, 0.0001427500000000 ] - [ 0.0004239400000000, 0.0001383300000000, -0.0000756300000000 ] - [ 0.0000849400000000, -0.0000913000000000, 0.0000939700000000 ] - [ 0.0002370400000000, 0.0004638900000000, -0.0002450100000000 ] - [ -0.0001755300000000, -0.0000520700000000, -0.0001484700000000 ] - [ -0.0005140200000000, 0.0005514900000000, -0.0001743200000000 ] - [ 0.0001441300000000, 0.0000307800000000, 0.0001451000000000 ] - [ -0.0001919100000000, -0.0001047600000000, -0.0002333600000000 ] - [ -0.0001974700000000, -0.0000728500000000, -0.0003121800000000 ] - [ -0.0000481500000000, 0.0000330400000000, -0.0000409200000000 ] - [ -0.0000541100000000, -0.0000616100000000, -0.0001138800000000 ] - [ 0.0002717800000000, -0.0001056600000000, 0.0001931700000000 ] - [ 0.0003329100000000, -0.0000739100000000, 0.0001356400000000 ] - [ -0.0002383300000000, -0.0000181000000000, 0.0000201400000000 ] - [ -0.0002030300000000, -0.0004038000000000, 0.0006685000000000 ] - [ -0.0001773600000000, -0.0001854600000000, 0.0000351100000000 ] - [ -0.0009033000000000, 0.0001867000000000, 0.0000200800000000 ] - [ 0.0002647100000000, 0.0001383900000000, 0.0001964600000000 ] - [ 0.0003708100000000, 0.0000281600000000, 0.0000951000000000 ] - [ -0.0092253300000000, 0.0000887400000000, 0.0088991000000000 ] - [ -0.0093206600000000, -0.0003329600000000, 0.0087635000000000 ] - [ 0.0092340000000000, -0.0000096200000000, -0.0088011700000000 ] - [ 0.0092789400000000, -0.0001760600000000, -0.0087534400000000 ] - [ -0.0091120600000000, 0.0009216500000000, 0.0079648600000000 ] - [ -0.0093447700000000, -0.0000732800000000, 0.0084631300000000 ] - [ -0.0043429500000000, 0.0136424400000000, 0.0015525200000000 ] - [ 0.0088044200000000, -0.0005320200000000, -0.0079664400000000 ] - [ -0.0090896400000000, 0.0004911300000000, 0.0084018000000000 ] - [ -0.0086263500000000, -0.0015710100000000, 0.0074282200000000 ] - [ 0.0094748500000000, -0.0002013700000000, -0.0088374300000000 ] - [ 0.0095780300000000, 0.0000455300000000, -0.0088545400000000 ] - [ -0.0094231000000000, 0.0000159700000000, 0.0087116900000000 ] - [ -0.0098293800000000, 0.0002271400000000, 0.0085594600000000 ] - [ 0.0098288900000000, 0.0001338800000000, -0.0084212100000000 ] - [ 0.0105709000000000, 0.0001231800000000, -0.0078759000000000 ] - [ 0.0184727500000000, -0.0207344800000000, -0.0151186500000000 ] - [ 0.0009164200000000, -0.0027417000000000, -0.0018263800000000 ] - [ -0.0006790900000000, 0.0021336900000000, 0.0023852100000000 ] - [ -0.0007938800000000, 0.0024354100000000, 0.0024057000000000 ] - [ -0.0000973900000000, -0.0001048000000000, -0.0000724100000000 ] - [ -0.0000351100000000, 0.0001333600000000, -0.0001217000000000 ] - [ 0.0008664800000000, 0.0027772700000000, -0.0016963500000000 ] - [ 0.0008854800000000, 0.0028478900000000, -0.0017438400000000 ] - [ -0.0053004400000000, 0.0016807000000000, -0.0003404600000000 ] - [ -0.0034841500000000, -0.0001355600000000, -0.0010176000000000 ] - [ 0.0034564400000000, -0.0001727500000000, 0.0011129600000000 ] - [ 0.0035560600000000, -0.0001153100000000, 0.0010248700000000 ] - [ -0.0001602200000000, -0.0002787800000000, 0.0002833600000000 ] - [ -0.0000181900000000, 0.0000086700000000, 0.0000383700000000 ] - [ 0.0036148300000000, 0.0000907200000000, 0.0010341100000000 ] - [ 0.0034725100000000, 0.0001617600000000, 0.0009650500000000 ] - [ -0.0016914600000000, -0.0032545700000000, 0.0031331800000000 ] - [ -0.0008548100000000, -0.0028079100000000, 0.0017640600000000 ] - [ -0.0008993500000000, 0.0027246400000000, 0.0016292000000000 ] - [ -0.0009007000000000, 0.0029219500000000, 0.0017302800000000 ] - [ 0.0001666200000000, -0.0000294600000000, 0.0001630600000000 ] - [ 0.0000757500000000, 0.0000168400000000, 0.0000785500000000 ] - [ -0.0007901300000000, -0.0023782700000000, 0.0022744700000000 ] - [ -0.0007100500000000, -0.0022292000000000, 0.0022783900000000 ] - [ 0.0024632800000000, 0.0024045900000000, -0.0038277200000000 ] - [ 0.0012080500000000, 0.0028822500000000, -0.0026620500000000 ] - [ 0.0007764100000000, -0.0023222000000000, -0.0022867700000000 ] - [ 0.0007598900000000, -0.0022700000000000, -0.0022682400000000 ] - [ -0.0001082800000000, 0.0000884300000000, 0.0001926400000000 ] - [ -0.0000432600000000, 0.0000574200000000, 0.0000740400000000 ] - [ -0.0034736800000000, 0.0001228900000000, -0.0009223000000000 ] - [ -0.0034753800000000, 0.0001582300000000, -0.0009269600000000 ] - [ -0.0001281400000000, -0.0001038900000000, -0.0002557000000000 ] - [ -0.0000536400000000, 0.0000668300000000, 0.0000180900000000 ] - [ 0.0011913900000000, -0.0010511800000000, -0.0005681300000000 ] - [ 0.0000124900000000, 0.0000955000000000, -0.0000496900000000 ] - [ 0.0005628400000000, -0.0028467500000000, -0.0017820400000000 ] - [ 0.0005622400000000, -0.0026996800000000, -0.0017463300000000 ] - [ -0.0007690300000000, 0.0021982700000000, 0.0021317900000000 ] - [ -0.0007637900000000, 0.0023269700000000, 0.0022936200000000 ] - [ -0.0005521700000000, -0.0003750000000000, 0.0013397600000000 ] - [ 0.0001970500000000, 0.0004416000000000, -0.0003213600000000 ] - [ 0.0008215200000000, 0.0027878100000000, -0.0017020300000000 ] - [ 0.0007775000000000, 0.0027025000000000, -0.0016555300000000 ] - [ -0.0037300600000000, -0.0002309800000000, -0.0011291800000000 ] - [ -0.0052158100000000, 0.0005300900000000, -0.0014000200000000 ] - [ 0.0035690000000000, -0.0001225200000000, 0.0009764400000000 ] - [ 0.0039478100000000, -0.0004137100000000, 0.0007891800000000 ] - [ 0.0000062300000000, -0.0000389800000000, 0.0000394800000000 ] - [ 0.0000211900000000, 0.0000290700000000, -0.0000087800000000 ] - [ 0.0036211100000000, 0.0001146800000000, 0.0009931800000000 ] - [ 0.0037530600000000, 0.0001653700000000, 0.0011646800000000 ] - [ -0.0008516500000000, -0.0027671100000000, 0.0016720600000000 ] - [ -0.0008520600000000, -0.0028171800000000, 0.0016892300000000 ] - [ -0.0009073400000000, 0.0027428200000000, 0.0018155900000000 ] - [ -0.0013370800000000, 0.0035870600000000, 0.0023204900000000 ] - [ -0.0000475100000000, -0.0000001100000000, -0.0000214200000000 ] - [ 0.0000875200000000, 0.0000082100000000, 0.0000959000000000 ] - [ -0.0008585500000000, -0.0023579600000000, 0.0024534700000000 ] - [ -0.0008580700000000, -0.0024575300000000, 0.0024337400000000 ] - [ 0.0004933800000000, 0.0022630600000000, -0.0022973100000000 ] - [ 0.0007075500000000, 0.0023196100000000, -0.0023475700000000 ] - [ 0.0006997200000000, -0.0022661300000000, -0.0022461700000000 ] - [ 0.0006996300000000, -0.0022288500000000, -0.0022499600000000 ] - [ 0.0000195800000000, -0.0000206100000000, -0.0000183300000000 ] - [ 0.0000072100000000, 0.0000343900000000, 0.0000444700000000 ] - [ -0.0035348900000000, 0.0001487300000000, -0.0009760300000000 ] - [ -0.0035678000000000, 0.0001304900000000, -0.0009924900000000 ] - [ -0.0019361700000000, 0.0032770600000000, 0.0031628200000000 ] - [ 0.0001323400000000, -0.0001118400000000, -0.0000714400000000 ] - [ -0.0003308600000000, 0.0000577800000000, -0.0002112500000000 ] - [ -0.0004253300000000, -0.0000083100000000, -0.0003145100000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001909900000000, -0.0000448700000000, -0.0002735900000000 ] - [ -0.0001883700000000, -0.0001490300000000, -0.0002087300000000 ] - [ 0.0000225900000000, 0.0000943800000000, -0.0000421500000000 ] - [ -0.0000001200000000, -0.0000950500000000, -0.0000634000000000 ] - [ 0.0001072900000000, 0.0002347300000000, -0.0001407700000000 ] - [ 0.0000358300000000, -0.0003129100000000, 0.0001776900000000 ] - [ 0.0003353900000000, 0.0003948600000000, -0.0000057500000000 ] - [ 0.0000443500000000, -0.0002679300000000, 0.0001888400000000 ] - [ 0.0004683700000000, 0.0012610300000000, 0.0000179800000000 ] - [ -0.0000849100000000, -0.0002168000000000, -0.0001342900000000 ] - [ -0.0002410000000000, 0.0013422700000000, -0.0004070400000000 ] - [ 0.0001677800000000, -0.0001892500000000, 0.0000572200000000 ] - [ -0.0001929600000000, -0.0000999900000000, -0.0002541700000000 ] - [ -0.0002128900000000, -0.0000701800000000, -0.0004226800000000 ] - [ -0.0000355600000000, -0.0000058400000000, -0.0000114900000000 ] - [ 0.0000465100000000, -0.0000185100000000, -0.0001920700000000 ] - [ 0.0002219000000000, -0.0000579300000000, 0.0001980800000000 ] - [ 0.0003826400000000, -0.0001153500000000, 0.0000775900000000 ] - [ -0.0003911000000000, -0.0003636900000000, -0.0001187800000000 ] - [ 0.0003703100000000, -0.0002651500000000, 0.0011762000000000 ] - [ 0.0000352000000000, -0.0003280700000000, 0.0001859200000000 ] - [ -0.0012265900000000, -0.0000653900000000, -0.0001703100000000 ] - [ 0.0002221000000000, 0.0000755700000000, 0.0002598800000000 ] - [ 0.0002688200000000, 0.0000870300000000, 0.0000563300000000 ] - [ -0.0100291200000000, 0.0004380000000000, 0.0083107100000000 ] - [ -0.0091549400000000, -0.0006249800000000, 0.0089031800000000 ] - [ 0.0093425400000000, 0.0002041600000000, -0.0089438800000000 ] - [ 0.0093084900000000, -0.0004073700000000, -0.0089480000000000 ] - [ -0.0091438400000000, 0.0012740700000000, 0.0082335900000000 ] - [ -0.0093131600000000, -0.0003008200000000, 0.0083586500000000 ] - [ -0.0041127000000000, 0.0291186400000000, 0.0088108900000000 ] - [ 0.0085652300000000, -0.0017411400000000, -0.0072395700000000 ] - [ -0.0093336400000000, 0.0002660700000000, 0.0088911800000000 ] - [ -0.0083197900000000, -0.0027268900000000, 0.0068502100000000 ] - [ 0.0092827000000000, -0.0001135800000000, -0.0089746600000000 ] - [ 0.0096203500000000, -0.0000008100000000, -0.0089642900000000 ] - [ -0.0093082100000000, -0.0000540600000000, 0.0087730500000000 ] - [ -0.0105525600000000, 0.0004163400000000, 0.0077671000000000 ] - [ 0.0097240900000000, -0.0001895300000000, -0.0083531600000000 ] - [ 0.0103887300000000, 0.0005137600000000, -0.0074634300000000 ] - [ 0.0187773300000000, -0.0408389900000000, -0.0247149300000000 ] - [ 0.0007801700000000, -0.0021690400000000, -0.0016988900000000 ] - [ -0.0005768100000000, 0.0020789400000000, 0.0020894300000000 ] - [ -0.0008824600000000, 0.0025395700000000, 0.0024871100000000 ] - [ -0.0000006500000000, -0.0000355600000000, -0.0000040700000000 ] - [ -0.0000219500000000, 0.0002225900000000, -0.0002124600000000 ] - [ 0.0008142000000000, 0.0026808800000000, -0.0016109800000000 ] - [ 0.0008857100000000, 0.0028810200000000, -0.0017385700000000 ] - [ -0.0056129400000000, -0.0007099500000000, -0.0024151100000000 ] - [ -0.0035169100000000, 0.0000755200000000, -0.0010721500000000 ] - [ 0.0035033800000000, -0.0002192400000000, 0.0009747500000000 ] - [ 0.0035726000000000, -0.0000776400000000, 0.0010393000000000 ] - [ -0.0001772200000000, -0.0003220800000000, 0.0003065600000000 ] - [ -0.0000114500000000, 0.0000209800000000, 0.0000483600000000 ] - [ 0.0038319300000000, 0.0000723400000000, 0.0011862000000000 ] - [ 0.0033797500000000, 0.0001953000000000, 0.0009082900000000 ] - [ -0.0012882500000000, -0.0036957800000000, 0.0022932900000000 ] - [ -0.0008460100000000, -0.0027279200000000, 0.0017362600000000 ] - [ -0.0007631300000000, 0.0026877700000000, 0.0017357600000000 ] - [ -0.0009600600000000, 0.0030232800000000, 0.0017209300000000 ] - [ 0.0001163200000000, -0.0000627600000000, 0.0001254400000000 ] - [ 0.0000895700000000, 0.0000488900000000, 0.0001239400000000 ] - [ -0.0008239400000000, -0.0025500200000000, 0.0023635200000000 ] - [ -0.0006746700000000, -0.0021129900000000, 0.0022422100000000 ] - [ 0.0008524500000000, 0.0051211200000000, -0.0023635600000000 ] - [ 0.0013369200000000, 0.0047625500000000, -0.0030339500000000 ] - [ 0.0007674400000000, -0.0023566400000000, -0.0022642600000000 ] - [ 0.0007149200000000, -0.0021652000000000, -0.0021906100000000 ] - [ -0.0000456200000000, -0.0000295000000000, 0.0000953300000000 ] - [ -0.0000848400000000, 0.0001511500000000, 0.0001512600000000 ] - [ -0.0034748300000000, 0.0000912100000000, -0.0008850400000000 ] - [ -0.0034220300000000, 0.0001923400000000, -0.0008588700000000 ] - [ 0.0000776300000000, -0.0004398600000000, -0.0003636100000000 ] - [ -0.0001001400000000, 0.0002216400000000, 0.0000946500000000 ] - [ 0.0013558100000000, -0.0003138800000000, 0.0012672300000000 ] - [ -0.0001461500000000, 0.0002120000000000, -0.0002049200000000 ] - [ 0.0007383800000000, -0.0027059000000000, -0.0017843500000000 ] - [ 0.0008839300000000, -0.0027062300000000, -0.0018811000000000 ] - [ -0.0006447300000000, 0.0020646800000000, 0.0023037500000000 ] - [ -0.0007726700000000, 0.0024015900000000, 0.0022975000000000 ] - [ 0.0000543500000000, -0.0020859200000000, 0.0001555500000000 ] - [ 0.0004953700000000, 0.0008675500000000, -0.0008496500000000 ] - [ 0.0008256100000000, 0.0027471700000000, -0.0016801500000000 ] - [ 0.0007398500000000, 0.0026991600000000, -0.0015919300000000 ] - [ -0.0036298900000000, -0.0000971700000000, -0.0011278700000000 ] - [ -0.0051801700000000, 0.0001474400000000, -0.0015247100000000 ] - [ 0.0034928200000000, -0.0000895600000000, 0.0008905700000000 ] - [ 0.0046690100000000, 0.0002683300000000, 0.0024787700000000 ] - [ -0.0000833000000000, -0.0002373800000000, 0.0002358100000000 ] - [ 0.0000322100000000, 0.0000940700000000, -0.0000247700000000 ] - [ 0.0035766500000000, 0.0001061700000000, 0.0008938300000000 ] - [ 0.0038915200000000, 0.0002167800000000, 0.0012782000000000 ] - [ -0.0008540800000000, -0.0027732700000000, 0.0016512300000000 ] - [ -0.0008064900000000, -0.0027745400000000, 0.0018763400000000 ] - [ -0.0007801200000000, 0.0027408600000000, 0.0016359100000000 ] - [ -0.0016279100000000, 0.0043756000000000, 0.0027240500000000 ] - [ -0.0000557600000000, 0.0000062400000000, -0.0000205500000000 ] - [ 0.0003798000000000, -0.0000104400000000, 0.0003689700000000 ] - [ -0.0009038800000000, -0.0025307500000000, 0.0025098100000000 ] - [ -0.0008029100000000, -0.0025295800000000, 0.0023745800000000 ] - [ 0.0007083700000000, 0.0020932900000000, -0.0023174700000000 ] - [ 0.0007666600000000, 0.0024813600000000, -0.0024252600000000 ] - [ 0.0006741600000000, -0.0022341800000000, -0.0021913600000000 ] - [ 0.0007113500000000, -0.0022344700000000, -0.0022388900000000 ] - [ 0.0000125700000000, -0.0000366800000000, -0.0000256300000000 ] - [ -0.0000465900000000, 0.0002224900000000, 0.0002918000000000 ] - [ -0.0034389300000000, 0.0001286800000000, -0.0008968900000000 ] - [ -0.0035612000000000, 0.0001426000000000, -0.0009610400000000 ] - [ -0.0031948700000000, 0.0057495300000000, 0.0053069400000000 ] - [ 0.0001871400000000, 0.0000941000000000, -0.0002881000000000 ] - [ -0.0004356000000000, 0.0001075900000000, -0.0002999100000000 ] - [ -0.0003755000000000, -0.0000570400000000, -0.0004639000000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001974700000000, -0.0001469700000000, -0.0000607500000000 ] - [ -0.0002002300000000, -0.0000425600000000, -0.0001257400000000 ] - [ -0.0000229700000000, -0.0000942100000000, 0.0000427100000000 ] - [ 0.0000001400000000, 0.0000949200000000, 0.0000630400000000 ] - [ 0.0002820100000000, -0.0004276200000000, 0.0004750700000000 ] - [ 0.0003532100000000, 0.0001208500000000, 0.0001578300000000 ] - [ -0.0003359300000000, -0.0003953900000000, 0.0000051800000000 ] - [ -0.0000457000000000, 0.0002680700000000, -0.0001893400000000 ] - [ -0.0008878700000000, -0.0010813100000000, -0.0003542600000000 ] - [ -0.0003019200000000, 0.0004083700000000, -0.0002009800000000 ] - [ 0.0006427800000000, -0.0011649300000000, 0.0007733200000000 ] - [ 0.0002203000000000, 0.0003805300000000, 0.0002754500000000 ] - [ -0.0001954400000000, -0.0000916100000000, -0.0000801200000000 ] - [ -0.0001754000000000, -0.0001218600000000, 0.0000894000000000 ] - [ 0.0000348700000000, 0.0000053800000000, 0.0000116000000000 ] - [ -0.0000453700000000, 0.0000203600000000, 0.0001931900000000 ] - [ 0.0001658200000000, -0.0001335600000000, 0.0001367700000000 ] - [ 0.0000044400000000, -0.0000775700000000, 0.0002567300000000 ] - [ 0.0003918200000000, 0.0003625100000000, 0.0001193200000000 ] - [ -0.0003711400000000, 0.0002753700000000, -0.0011831300000000 ] - [ -0.0004249500000000, 0.0005186000000000, -0.0005222300000000 ] - [ 0.0008474400000000, 0.0002691100000000, -0.0001643800000000 ] - [ 0.0001655800000000, 0.0001151800000000, 0.0000752300000000 ] - [ 0.0001179700000000, 0.0001064100000000, 0.0002767300000000 ] - [ -0.0087666900000000, -0.0006170900000000, 0.0089206600000000 ] - [ -0.0096358900000000, 0.0004410100000000, 0.0083338600000000 ] - [ 0.0094507300000000, -0.0003864200000000, -0.0082888100000000 ] - [ 0.0094818100000000, 0.0002217500000000, -0.0082863800000000 ] - [ -0.0096497400000000, -0.0010962300000000, 0.0090072700000000 ] - [ -0.0094790600000000, 0.0004856900000000, 0.0088754500000000 ] - [ 0.0234852200000000, -0.0297093500000000, -0.0267740700000000 ] - [ 0.0102170600000000, 0.0019168500000000, -0.0099820200000000 ] - [ -0.0094624100000000, -0.0004419700000000, 0.0083444800000000 ] - [ -0.0104809300000000, 0.0025559200000000, 0.0103988900000000 ] - [ 0.0095088000000000, -0.0000673400000000, -0.0082591000000000 ] - [ 0.0091729600000000, -0.0001828200000000, -0.0082686700000000 ] - [ -0.0094835800000000, 0.0002335000000000, 0.0084606000000000 ] - [ -0.0082441500000000, -0.0002268300000000, 0.0094641600000000 ] - [ 0.0090677600000000, 0.0003709200000000, -0.0088810500000000 ] - [ 0.0084052000000000, -0.0003240700000000, -0.0097633900000000 ] - [ -0.0176394700000000, 0.0359908700000000, 0.0219460400000000 ] - [ 0.0009430200000000, -0.0034762200000000, -0.0018127500000000 ] - [ -0.0009284300000000, 0.0025400600000000, 0.0025382900000000 ] - [ -0.0006243400000000, 0.0020767800000000, 0.0021430900000000 ] - [ 0.0000014800000000, 0.0000368400000000, 0.0000047400000000 ] - [ 0.0000221300000000, -0.0002219000000000, 0.0002116000000000 ] - [ 0.0009091600000000, 0.0029686000000000, -0.0019037600000000 ] - [ 0.0008379800000000, 0.0027687000000000, -0.0017769500000000 ] - [ -0.0015028400000000, 0.0004413300000000, 0.0004078000000000 ] - [ -0.0036047500000000, -0.0003500800000000, -0.0009429400000000 ] - [ 0.0036197900000000, -0.0000563500000000, 0.0010392400000000 ] - [ 0.0035505600000000, -0.0001975500000000, 0.0009769800000000 ] - [ 0.0001777200000000, 0.0003232900000000, -0.0003080700000000 ] - [ 0.0000112400000000, -0.0000215400000000, -0.0000476600000000 ] - [ 0.0032921500000000, 0.0002026100000000, 0.0008303600000000 ] - [ 0.0037432700000000, 0.0000794300000000, 0.0011073000000000 ] - [ -0.0004244700000000, -0.0019536900000000, 0.0012069500000000 ] - [ -0.0008779300000000, -0.0029204000000000, 0.0017787800000000 ] - [ -0.0009593400000000, 0.0029610600000000, 0.0017760600000000 ] - [ -0.0007633100000000, 0.0026255800000000, 0.0017901800000000 ] - [ -0.0001175000000000, 0.0000629100000000, -0.0001281100000000 ] - [ -0.0000891400000000, -0.0000485500000000, -0.0001236500000000 ] - [ -0.0006834200000000, -0.0020687200000000, 0.0022703500000000 ] - [ -0.0008322400000000, -0.0025036500000000, 0.0023903800000000 ] - [ 0.0006649900000000, -0.0005716800000000, -0.0022840300000000 ] - [ 0.0001761000000000, -0.0001004500000000, -0.0016057800000000 ] - [ 0.0007395600000000, -0.0022609800000000, -0.0023666500000000 ] - [ 0.0007919900000000, -0.0024513700000000, -0.0024398300000000 ] - [ 0.0000466400000000, 0.0000285700000000, -0.0000971300000000 ] - [ 0.0000848200000000, -0.0001508400000000, -0.0001514200000000 ] - [ -0.0036496200000000, 0.0001842100000000, -0.0011318300000000 ] - [ -0.0037020400000000, 0.0000836000000000, -0.0011573600000000 ] - [ -0.0000748700000000, 0.0004362000000000, 0.0003621600000000 ] - [ 0.0001000100000000, -0.0002215100000000, -0.0000949900000000 ] - [ -0.0013567700000000, 0.0003169200000000, -0.0012667500000000 ] - [ 0.0001440800000000, -0.0002120200000000, 0.0002027400000000 ] - [ 0.0009849400000000, -0.0029421300000000, -0.0017270100000000 ] - [ 0.0008398100000000, -0.0029424300000000, -0.0016319800000000 ] - [ -0.0008631300000000, 0.0025494300000000, 0.0023246100000000 ] - [ -0.0007351100000000, 0.0022171800000000, 0.0023338000000000 ] - [ -0.0000590300000000, 0.0020930800000000, -0.0001491400000000 ] - [ -0.0004919000000000, -0.0008648200000000, 0.0008441100000000 ] - [ 0.0008977300000000, 0.0029013500000000, -0.0018342700000000 ] - [ 0.0009832700000000, 0.0029507600000000, -0.0019229400000000 ] - [ -0.0034939000000000, -0.0001761000000000, -0.0008885100000000 ] - [ -0.0019540400000000, -0.0004249700000000, -0.0004957000000000 ] - [ 0.0036300700000000, -0.0001843100000000, 0.0011253800000000 ] - [ 0.0024629900000000, -0.0005462100000000, -0.0004517000000000 ] - [ 0.0000821300000000, 0.0002350300000000, -0.0002352200000000 ] - [ -0.0000319900000000, -0.0000928600000000, 0.0000236300000000 ] - [ 0.0035466700000000, 0.0001680100000000, 0.0011229500000000 ] - [ 0.0032309600000000, 0.0000579900000000, 0.0007370300000000 ] - [ -0.0008695800000000, -0.0028741400000000, 0.0018621500000000 ] - [ -0.0009176800000000, -0.0028752600000000, 0.0016391400000000 ] - [ -0.0009431700000000, 0.0029057800000000, 0.0018752300000000 ] - [ -0.0000924700000000, 0.0012687500000000, 0.0007833200000000 ] - [ 0.0000552500000000, -0.0000059000000000, 0.0000198900000000 ] - [ -0.0003772200000000, 0.0000102100000000, -0.0003668400000000 ] - [ -0.0006027800000000, -0.0020864200000000, 0.0021220200000000 ] - [ -0.0007036600000000, -0.0020862300000000, 0.0022576500000000 ] - [ 0.0007985800000000, 0.0025217300000000, -0.0023150400000000 ] - [ 0.0007400800000000, 0.0021363000000000, -0.0022072400000000 ] - [ 0.0008329900000000, -0.0023834200000000, -0.0024398200000000 ] - [ 0.0007958600000000, -0.0023835800000000, -0.0023919800000000 ] - [ -0.0000131600000000, 0.0000378800000000, 0.0000248300000000 ] - [ 0.0000460000000000, -0.0002215300000000, -0.0002909900000000 ] - [ -0.0036844300000000, 0.0001465800000000, -0.0011199300000000 ] - [ -0.0035630100000000, 0.0001334900000000, -0.0010563800000000 ] - [ 0.0032106000000000, -0.0057769900000000, -0.0053341600000000 ] - [ -0.0001855700000000, -0.0000970000000000, 0.0002849200000000 ] - [ 0.0004355700000000, -0.0001070200000000, 0.0002999400000000 ] - [ 0.0003731000000000, 0.0000561500000000, 0.0004623700000000 ]- atom: 41 displacement: [ -0.0000774527778068, 0.0000000000000000, 0.0099997000488620 ] forces: - [ -0.0001832900000000, -0.0000707500000000, -0.0003752700000000 ] - [ -0.0001979600000000, -0.0001170500000000, -0.0002745800000000 ] - [ -0.0000099600000000, 0.0000565900000000, -0.0001013500000000 ] - [ -0.0000114800000000, -0.0000567000000000, -0.0000610100000000 ] - [ 0.0001310000000000, 0.0000242100000000, -0.0002918400000000 ] - [ 0.0000884600000000, -0.0001768700000000, 0.0000708700000000 ] - [ 0.0003177800000000, 0.0001276700000000, 0.0001437700000000 ] - [ 0.0000643500000000, -0.0001067000000000, 0.0001406900000000 ] - [ 0.0004468000000000, 0.0006131600000000, 0.0003881000000000 ] - [ -0.0001562300000000, -0.0000276700000000, -0.0000534200000000 ] - [ -0.0000106800000000, 0.0004560500000000, -0.0000042200000000 ] - [ 0.0001962000000000, -0.0000796600000000, 0.0002034400000000 ] - [ -0.0001929700000000, -0.0001102800000000, -0.0003720300000000 ] - [ -0.0002137700000000, -0.0000574300000000, -0.0004363900000000 ] - [ -0.0000044500000000, 0.0000699900000000, -0.0000812000000000 ] - [ 0.0000431500000000, -0.0000952200000000, -0.0002301700000000 ] - [ 0.0002157600000000, -0.0000606400000000, 0.0000854200000000 ] - [ 0.0003123800000000, -0.0001152100000000, 0.0000600400000000 ] - [ -0.0002358100000000, -0.0002530500000000, 0.0001053900000000 ] - [ -0.0000579700000000, 0.0000721700000000, 0.0007783100000000 ] - [ -0.0001562000000000, -0.0000059300000000, 0.0001798400000000 ] - [ -0.0008954400000000, -0.0002123200000000, 0.0003682900000000 ] - [ 0.0002269600000000, 0.0001566800000000, 0.0002565200000000 ] - [ 0.0002765500000000, -0.0000038600000000, 0.0001981100000000 ] - [ -0.0103096400000000, 0.0000872300000000, 0.0081516300000000 ] - [ -0.0093857600000000, -0.0001788900000000, 0.0087590600000000 ] - [ 0.0093285900000000, 0.0000539400000000, -0.0093086700000000 ] - [ 0.0094014600000000, -0.0002778900000000, -0.0090647800000000 ] - [ -0.0088510500000000, 0.0011680900000000, 0.0078993900000000 ] - [ -0.0093139800000000, -0.0001347000000000, 0.0084358700000000 ] - [ -0.0014179700000000, 0.0185063800000000, 0.0113573000000000 ] - [ 0.0088859800000000, -0.0006425700000000, -0.0075174300000000 ] - [ -0.0088987000000000, 0.0007264900000000, 0.0082843500000000 ] - [ -0.0083851800000000, -0.0020143600000000, 0.0070308500000000 ] - [ 0.0093315000000000, -0.0002233200000000, -0.0091459100000000 ] - [ 0.0095388000000000, 0.0000720300000000, -0.0090927900000000 ] - [ -0.0095082700000000, 0.0003023800000000, 0.0085343300000000 ] - [ -0.0105002400000000, 0.0000739000000000, 0.0078825500000000 ] - [ 0.0096449600000000, 0.0000492400000000, -0.0080419700000000 ] - [ 0.0099583600000000, 0.0002740000000000, -0.0075726200000000 ] - [ 0.0144592700000000, -0.0260407800000000, -0.0262869700000000 ] - [ 0.0009301500000000, -0.0027648000000000, -0.0019158600000000 ] - [ -0.0008190300000000, 0.0020812600000000, 0.0022944300000000 ] - [ -0.0008408900000000, 0.0024792900000000, 0.0023947700000000 ] - [ 0.0000718100000000, 0.0000768200000000, -0.0001390300000000 ] - [ 0.0000738300000000, 0.0000949600000000, -0.0001645200000000 ] - [ 0.0007957700000000, 0.0026757700000000, -0.0015532400000000 ] - [ 0.0008441600000000, 0.0028040400000000, -0.0016594400000000 ] - [ -0.0043705400000000, -0.0014534700000000, -0.0036109200000000 ] - [ -0.0035986300000000, -0.0000541100000000, -0.0011371500000000 ] - [ 0.0034487900000000, -0.0001962100000000, 0.0009922400000000 ] - [ 0.0035609800000000, -0.0001045200000000, 0.0010060200000000 ] - [ -0.0002165100000000, -0.0003661000000000, 0.0003842800000000 ] - [ -0.0000210000000000, 0.0000108600000000, 0.0000640000000000 ] - [ 0.0037983500000000, 0.0001187200000000, 0.0012172600000000 ] - [ 0.0034732900000000, 0.0001612000000000, 0.0009908300000000 ] - [ -0.0022548600000000, -0.0033721600000000, 0.0033911000000000 ] - [ -0.0008644400000000, -0.0028012900000000, 0.0017402700000000 ] - [ -0.0007331700000000, 0.0028019200000000, 0.0018661200000000 ] - [ -0.0008331000000000, 0.0027886300000000, 0.0018167300000000 ] - [ 0.0001041800000000, -0.0000395700000000, 0.0002988300000000 ] - [ 0.0000691400000000, 0.0000311000000000, 0.0001090400000000 ] - [ -0.0007086400000000, -0.0023542100000000, 0.0024377200000000 ] - [ -0.0007116500000000, -0.0022328200000000, 0.0023181200000000 ] - [ 0.0022887200000000, 0.0023459500000000, -0.0048867800000000 ] - [ 0.0011026000000000, 0.0030227200000000, -0.0029394100000000 ] - [ 0.0007205200000000, -0.0022556900000000, -0.0021569900000000 ] - [ 0.0007020700000000, -0.0021817600000000, -0.0021685000000000 ] - [ -0.0001434400000000, 0.0001159300000000, 0.0002615600000000 ] - [ -0.0000592600000000, 0.0000878200000000, 0.0001192900000000 ] - [ -0.0034115400000000, 0.0001176100000000, -0.0008036500000000 ] - [ -0.0034395600000000, 0.0001718500000000, -0.0008534800000000 ] - [ 0.0001938500000000, -0.0002349500000000, -0.0002788900000000 ] - [ -0.0000033200000000, 0.0000182500000000, -0.0000528800000000 ] - [ 0.0009127000000000, 0.0008524600000000, 0.0014987300000000 ] - [ -0.0000669700000000, 0.0000142600000000, -0.0001392400000000 ] - [ 0.0008466100000000, -0.0029471800000000, -0.0019141100000000 ] - [ 0.0008820200000000, -0.0028515400000000, -0.0019141700000000 ] - [ -0.0005666700000000, 0.0022956100000000, 0.0023268200000000 ] - [ -0.0007276500000000, 0.0022889900000000, 0.0022673400000000 ] - [ -0.0012338700000000, -0.0003108100000000, 0.0014694800000000 ] - [ 0.0002318500000000, 0.0005776500000000, -0.0004499500000000 ] - [ 0.0008017400000000, 0.0027454400000000, -0.0016268600000000 ] - [ 0.0007546200000000, 0.0026560500000000, -0.0015858400000000 ] - [ -0.0037211300000000, -0.0001646100000000, -0.0011901300000000 ] - [ -0.0042268300000000, -0.0000760800000000, -0.0015792100000000 ] - [ 0.0036111400000000, -0.0002557400000000, 0.0009957900000000 ] - [ 0.0046907400000000, 0.0007942700000000, 0.0026472100000000 ] - [ -0.0000303700000000, -0.0001080100000000, 0.0003004200000000 ] - [ -0.0000211600000000, -0.0000416800000000, 0.0000865300000000 ] - [ 0.0035031500000000, 0.0000884100000000, 0.0010826100000000 ] - [ 0.0037354800000000, 0.0002070500000000, 0.0012275600000000 ] - [ -0.0007887000000000, -0.0029416000000000, 0.0017440800000000 ] - [ -0.0007724500000000, -0.0027169800000000, 0.0017441400000000 ] - [ -0.0009186100000000, 0.0027029700000000, 0.0018579900000000 ] - [ -0.0014300900000000, 0.0037994600000000, 0.0025609000000000 ] - [ 0.0000514500000000, -0.0000180600000000, 0.0000811800000000 ] - [ 0.0003510300000000, 0.0000184500000000, 0.0003549200000000 ] - [ -0.0008690500000000, -0.0023665800000000, 0.0025010900000000 ] - [ -0.0008880300000000, -0.0025021400000000, 0.0025006300000000 ] - [ 0.0007293700000000, 0.0023082000000000, -0.0024474200000000 ] - [ 0.0007818000000000, 0.0024159000000000, -0.0024478000000000 ] - [ 0.0006835200000000, -0.0022302200000000, -0.0021779800000000 ] - [ 0.0006793100000000, -0.0021819900000000, -0.0021776000000000 ] - [ 0.0000385500000000, -0.0000763500000000, 0.0001927900000000 ] - [ -0.0000563500000000, 0.0002466600000000, 0.0003098000000000 ] - [ -0.0034165300000000, 0.0001424900000000, -0.0008456600000000 ] - [ -0.0035022300000000, 0.0001369000000000, -0.0009039700000000 ] - [ -0.0024584400000000, 0.0042269600000000, 0.0041357700000000 ] - [ 0.0000516900000000, -0.0002038600000000, -0.0002236700000000 ] - [ -0.0003891000000000, 0.0000895600000000, -0.0002772600000000 ] - [ -0.0003724300000000, -0.0000357100000000, -0.0003682500000000 ]- atom: 41 displacement: [ 0.0000774527778068, 0.0000000000000000, -0.0099997000488620 ] forces: - [ -0.0002042700000000, -0.0001211100000000, 0.0000395900000000 ] - [ -0.0001900700000000, -0.0000746300000000, -0.0000602400000000 ] - [ 0.0000097800000000, -0.0000564000000000, 0.0001015700000000 ] - [ 0.0000116400000000, 0.0000563400000000, 0.0000611000000000 ] - [ 0.0002568700000000, -0.0002163300000000, 0.0006261900000000 ] - [ 0.0002996400000000, -0.0000154600000000, 0.0002633000000000 ] - [ -0.0003174400000000, -0.0001277200000000, -0.0001436600000000 ] - [ -0.0000644500000000, 0.0001069600000000, -0.0001407800000000 ] - [ -0.0008369900000000, -0.0004216600000000, -0.0007164800000000 ] - [ -0.0002318900000000, 0.0002203900000000, -0.0002805100000000 ] - [ 0.0004115200000000, -0.0002864700000000, 0.0003774800000000 ] - [ 0.0001921700000000, 0.0002706700000000, 0.0001333700000000 ] - [ -0.0001946500000000, -0.0000819600000000, 0.0000370900000000 ] - [ -0.0001739800000000, -0.0001341400000000, 0.0001011500000000 ] - [ 0.0000040200000000, -0.0000689800000000, 0.0000810300000000 ] - [ -0.0000421400000000, 0.0000949700000000, 0.0002298800000000 ] - [ 0.0001716500000000, -0.0001314400000000, 0.0002483400000000 ] - [ 0.0000748100000000, -0.0000772500000000, 0.0002740800000000 ] - [ 0.0002345600000000, 0.0002531700000000, -0.0001060500000000 ] - [ 0.0000459200000000, -0.0000491800000000, -0.0008180000000000 ] - [ -0.0002305500000000, 0.0001972300000000, -0.0005128100000000 ] - [ 0.0005092000000000, 0.0004062700000000, -0.0006967800000000 ] - [ 0.0001609500000000, 0.0000352600000000, 0.0000798300000000 ] - [ 0.0001105900000000, 0.0001950700000000, 0.0001383200000000 ] - [ -0.0084802100000000, -0.0002706400000000, 0.0090807700000000 ] - [ -0.0094070800000000, -0.0000040100000000, 0.0084750900000000 ] - [ 0.0094632000000000, -0.0002363800000000, -0.0079292200000000 ] - [ 0.0093897500000000, 0.0000917600000000, -0.0081712300000000 ] - [ -0.0099346800000000, -0.0009767400000000, 0.0093330800000000 ] - [ -0.0094782700000000, 0.0003193900000000, 0.0087995000000000 ] - [ 0.0205042600000000, -0.0188314700000000, -0.0287942500000000 ] - [ 0.0099058100000000, 0.0008226600000000, -0.0097157300000000 ] - [ -0.0098948100000000, -0.0009097800000000, 0.0089453400000000 ] - [ -0.0104035600000000, 0.0018346700000000, 0.0102013200000000 ] - [ 0.0094610200000000, 0.0000385400000000, -0.0080908300000000 ] - [ 0.0092556800000000, -0.0002527700000000, -0.0081428500000000 ] - [ -0.0092847000000000, -0.0001177000000000, 0.0086993200000000 ] - [ -0.0083005700000000, 0.0001114100000000, 0.0093477400000000 ] - [ 0.0091484400000000, 0.0001345500000000, -0.0091895400000000 ] - [ 0.0088323200000000, -0.0000884700000000, -0.0096588400000000 ] - [ -0.0130326400000000, 0.0208948700000000, 0.0229019200000000 ] - [ 0.0007910200000000, -0.0028805200000000, -0.0015985400000000 ] - [ -0.0006868000000000, 0.0025327700000000, 0.0023385800000000 ] - [ -0.0006638500000000, 0.0021350000000000, 0.0022384700000000 ] - [ -0.0000715100000000, -0.0000762200000000, 0.0001400800000000 ] - [ -0.0000729600000000, -0.0000946700000000, 0.0001645300000000 ] - [ 0.0009257100000000, 0.0029703200000000, -0.0019634200000000 ] - [ 0.0008779200000000, 0.0028428200000000, -0.0018583700000000 ] - [ -0.0027524500000000, 0.0011933200000000, 0.0016009200000000 ] - [ -0.0035220600000000, -0.0002209600000000, -0.0008820300000000 ] - [ 0.0036696900000000, -0.0000799500000000, 0.0010252400000000 ] - [ 0.0035593700000000, -0.0001708200000000, 0.0010133800000000 ] - [ 0.0002146600000000, 0.0003629300000000, -0.0003811400000000 ] - [ 0.0000210100000000, -0.0000108300000000, -0.0000631900000000 ] - [ 0.0033225500000000, 0.0001561300000000, 0.0008031700000000 ] - [ 0.0036480500000000, 0.0001134800000000, 0.0010299800000000 ] - [ 0.0005077300000000, -0.0022796900000000, 0.0001548300000000 ] - [ -0.0008574600000000, -0.0028450100000000, 0.0017780100000000 ] - [ -0.0009889100000000, 0.0028447800000000, 0.0016497100000000 ] - [ -0.0008881700000000, 0.0028574500000000, 0.0016994500000000 ] - [ -0.0001044800000000, 0.0000393200000000, -0.0002974600000000 ] - [ -0.0000683400000000, -0.0000307800000000, -0.0001082600000000 ] - [ -0.0007966800000000, -0.0022614700000000, 0.0022007800000000 ] - [ -0.0007937000000000, -0.0023823700000000, 0.0023196000000000 ] - [ -0.0007947700000000, 0.0022774100000000, 0.0002596700000000 ] - [ 0.0004037600000000, 0.0015848000000000, -0.0016998700000000 ] - [ 0.0007847400000000, -0.0023588500000000, -0.0024754500000000 ] - [ 0.0008030700000000, -0.0024320800000000, -0.0024641600000000 ] - [ 0.0001417200000000, -0.0001143900000000, -0.0002584600000000 ] - [ 0.0000595800000000, -0.0000882100000000, -0.0001193400000000 ] - [ -0.0037083100000000, 0.0001578100000000, -0.0012144500000000 ] - [ -0.0036809900000000, 0.0001040400000000, -0.0011649500000000 ] - [ -0.0001916800000000, 0.0002338500000000, 0.0002795800000000 ] - [ 0.0000037400000000, -0.0000190700000000, 0.0000527100000000 ] - [ -0.0009176000000000, -0.0008731600000000, -0.0015204600000000 ] - [ 0.0000671500000000, -0.0000147000000000, 0.0001397500000000 ] - [ 0.0008749300000000, -0.0026984900000000, -0.0016016500000000 ] - [ 0.0008399700000000, -0.0027964700000000, -0.0016021400000000 ] - [ -0.0009376000000000, 0.0023187200000000, 0.0023060000000000 ] - [ -0.0007776000000000, 0.0023255600000000, 0.0023668400000000 ] - [ 0.0012548500000000, 0.0003045900000000, -0.0014900100000000 ] - [ -0.0002317100000000, -0.0005760300000000, 0.0004503800000000 ] - [ 0.0009198600000000, 0.0029007300000000, -0.0018902100000000 ] - [ 0.0009662600000000, 0.0029893600000000, -0.0019309800000000 ] - [ -0.0034001100000000, -0.0001098100000000, -0.0008299000000000 ] - [ -0.0028869800000000, -0.0002034300000000, -0.0004426100000000 ] - [ 0.0035097600000000, -0.0000210000000000, 0.0010236800000000 ] - [ 0.0024470900000000, -0.0010504900000000, -0.0005992600000000 ] - [ 0.0000301000000000, 0.0001069100000000, -0.0002979100000000 ] - [ 0.0000210400000000, 0.0000416400000000, -0.0000864300000000 ] - [ 0.0036181400000000, 0.0001861000000000, 0.0009391800000000 ] - [ 0.0033857400000000, 0.0000673800000000, 0.0007931300000000 ] - [ -0.0009319800000000, -0.0027059700000000, 0.0017739200000000 ] - [ -0.0009486500000000, -0.0029287400000000, 0.0017736000000000 ] - [ -0.0008031800000000, 0.0029442500000000, 0.0016584100000000 ] - [ -0.0002921400000000, 0.0018476600000000, 0.0009557100000000 ] - [ -0.0000514000000000, 0.0000178400000000, -0.0000809100000000 ] - [ -0.0003477300000000, -0.0000182200000000, -0.0003517300000000 ] - [ -0.0006372700000000, -0.0022491400000000, 0.0021376400000000 ] - [ -0.0006173100000000, -0.0021132500000000, 0.0021370800000000 ] - [ 0.0007760600000000, 0.0023064100000000, -0.0021894500000000 ] - [ 0.0007231300000000, 0.0021983600000000, -0.0021881500000000 ] - [ 0.0008216800000000, -0.0023848200000000, -0.0024557500000000 ] - [ 0.0008255100000000, -0.0024319900000000, -0.0024551300000000 ] - [ -0.0000380000000000, 0.0000756200000000, -0.0001908600000000 ] - [ 0.0000555600000000, -0.0002439700000000, -0.0003067200000000 ] - [ -0.0037034700000000, 0.0001330700000000, -0.0011728200000000 ] - [ -0.0036187800000000, 0.0001386900000000, -0.0011154200000000 ] - [ 0.0024566300000000, -0.0042252700000000, -0.0041363100000000 ] - [ -0.0000525700000000, 0.0002026000000000, 0.0002253500000000 ] - [ 0.0003872000000000, -0.0000894400000000, 0.0002762600000000 ] - [ 0.0003713900000000, 0.0000350600000000, 0.0003697000000000 ]- atom: 43 displacement: [ 0.0099997743158356, 0.0000000000000000, 0.0000671835720664 ] forces: - [ 0.0000091500000000, -0.0001937700000000, 0.0000054200000000 ] - [ -0.0000817300000000, -0.0000124500000000, -0.0001505400000000 ] - [ -0.0004241000000000, -0.0001387100000000, 0.0000761200000000 ] - [ -0.0000850000000000, 0.0000914100000000, -0.0000939200000000 ] - [ 0.0001929200000000, -0.0001114000000000, 0.0002225100000000 ] - [ 0.0002011100000000, -0.0000770100000000, 0.0001987100000000 ] - [ -0.0000651100000000, -0.0000196600000000, 0.0000107200000000 ] - [ -0.0000278500000000, 0.0000219400000000, 0.0000118400000000 ] - [ 0.0005156000000000, -0.0003622200000000, 0.0001711000000000 ] - [ -0.0001443200000000, 0.0001614200000000, -0.0001527500000000 ] - [ -0.0002348600000000, -0.0002700100000000, 0.0002521300000000 ] - [ 0.0001757900000000, 0.0002439800000000, 0.0001556100000000 ] - [ -0.0003333900000000, -0.0001182000000000, -0.0001433400000000 ] - [ -0.0002719600000000, -0.0000864200000000, -0.0002006500000000 ] - [ 0.0002027200000000, 0.0004044900000000, -0.0006699500000000 ] - [ 0.0002379900000000, 0.0000186000000000, -0.0000200800000000 ] - [ 0.0001977500000000, -0.0001193100000000, 0.0003202300000000 ] - [ 0.0001920200000000, -0.0000874100000000, 0.0002413300000000 ] - [ 0.0000543900000000, 0.0000620100000000, 0.0001141700000000 ] - [ 0.0000480200000000, -0.0000328500000000, 0.0000407600000000 ] - [ -0.0003712100000000, 0.0001641100000000, -0.0001028500000000 ] - [ -0.0002651400000000, 0.0000535100000000, -0.0002037000000000 ] - [ 0.0009012600000000, 0.0000045200000000, -0.0000124700000000 ] - [ 0.0001776700000000, 0.0003776700000000, -0.0000273000000000 ] - [ -0.0092341100000000, -0.0001735300000000, 0.0087975000000000 ] - [ -0.0092800600000000, -0.0000078000000000, 0.0087495900000000 ] - [ 0.0092271700000000, -0.0002702200000000, -0.0088933300000000 ] - [ 0.0093207200000000, 0.0001494900000000, -0.0087585800000000 ] - [ 0.0043438700000000, -0.0134556100000000, -0.0015703600000000 ] - [ -0.0088054200000000, 0.0007136800000000, 0.0079642000000000 ] - [ 0.0091132800000000, -0.0007412700000000, -0.0079601400000000 ] - [ 0.0093446800000000, 0.0002575300000000, -0.0084592600000000 ] - [ -0.0095779600000000, -0.0002291100000000, 0.0088514400000000 ] - [ -0.0094739400000000, 0.0000184600000000, 0.0088339000000000 ] - [ 0.0086277200000000, 0.0013895200000000, -0.0074228000000000 ] - [ 0.0090879500000000, -0.0006725800000000, -0.0083980600000000 ] - [ -0.0105709700000000, 0.0000602900000000, 0.0078734100000000 ] - [ -0.0098283400000000, 0.0000501800000000, 0.0084183100000000 ] - [ 0.0098306400000000, -0.0000432200000000, -0.0085565000000000 ] - [ 0.0094232900000000, 0.0001669700000000, -0.0087084500000000 ] - [ 0.0007890200000000, -0.0026520500000000, -0.0018284200000000 ] - [ 0.0009044900000000, -0.0029551000000000, -0.0018495300000000 ] - [ -0.0183702200000000, 0.0202188200000000, 0.0156942500000000 ] - [ -0.0008100700000000, 0.0022293200000000, 0.0023884300000000 ] - [ -0.0000063500000000, 0.0000386000000000, -0.0000392100000000 ] - [ -0.0000211900000000, -0.0000289400000000, 0.0000085400000000 ] - [ 0.0009002700000000, 0.0028971300000000, -0.0017177500000000 ] - [ 0.0008201900000000, 0.0027481500000000, -0.0017220200000000 ] - [ -0.0034607600000000, -0.0001024400000000, -0.0011151800000000 ] - [ -0.0035598500000000, -0.0001597700000000, -0.0010266500000000 ] - [ 0.0053051300000000, -0.0019571700000000, 0.0003397800000000 ] - [ 0.0034880600000000, -0.0001394300000000, 0.0010195600000000 ] - [ 0.0005497600000000, 0.0003760600000000, -0.0013354800000000 ] - [ -0.0001968900000000, -0.0004415200000000, 0.0003212500000000 ] - [ 0.0034777700000000, 0.0001521700000000, 0.0009242500000000 ] - [ 0.0034791500000000, 0.0001169600000000, 0.0009288200000000 ] - [ -0.0025733100000000, -0.0029251200000000, 0.0032711500000000 ] - [ -0.0013178500000000, -0.0034003200000000, 0.0021051700000000 ] - [ -0.0008866100000000, 0.0028415000000000, 0.0017304200000000 ] - [ -0.0008699500000000, 0.0027892800000000, 0.0017120700000000 ] - [ -0.0011929800000000, 0.0010499100000000, 0.0005660800000000 ] - [ -0.0000126900000000, -0.0000954700000000, 0.0000495200000000 ] - [ -0.0007601000000000, -0.0022643900000000, 0.0022581400000000 ] - [ -0.0007790100000000, -0.0023350800000000, 0.0023056500000000 ] - [ 0.0015907700000000, 0.0027424300000000, -0.0037029100000000 ] - [ 0.0007481100000000, 0.0022949100000000, -0.0023254400000000 ] - [ 0.0007933900000000, -0.0022126100000000, -0.0021917100000000 ] - [ 0.0007945600000000, -0.0024092800000000, -0.0022928400000000 ] - [ 0.0019370500000000, -0.0032782300000000, -0.0031635900000000 ] - [ -0.0001320200000000, 0.0001113400000000, 0.0000711200000000 ] - [ -0.0036195600000000, 0.0001844700000000, -0.0010365700000000 ] - [ -0.0034765500000000, 0.0001134700000000, -0.0009669700000000 ] - [ -0.0000195300000000, 0.0000207600000000, 0.0000183700000000 ] - [ -0.0000074600000000, -0.0000341800000000, -0.0000443400000000 ] - [ -0.0001670600000000, 0.0000294500000000, -0.0001635000000000 ] - [ -0.0000754200000000, -0.0000169200000000, -0.0000783300000000 ] - [ 0.0008787800000000, -0.0027173200000000, -0.0015753900000000 ] - [ 0.0008735800000000, -0.0028455900000000, -0.0017368100000000 ] - [ -0.0004566200000000, 0.0023338100000000, 0.0023438300000000 ] - [ -0.0004559300000000, 0.0021865700000000, 0.0023078100000000 ] - [ 0.0001606200000000, 0.0002795900000000, -0.0002842500000000 ] - [ 0.0000181200000000, -0.0000089400000000, -0.0000380600000000 ] - [ 0.0009685500000000, 0.0028765300000000, -0.0018966700000000 ] - [ 0.0009683900000000, 0.0029773600000000, -0.0018773100000000 ] - [ -0.0039516500000000, 0.0001391900000000, -0.0007897700000000 ] - [ -0.0035725500000000, -0.0001525200000000, -0.0009783600000000 ] - [ 0.0052185800000000, -0.0008047900000000, 0.0014027200000000 ] - [ 0.0037330500000000, -0.0000444400000000, 0.0011309400000000 ] - [ 0.0000973400000000, 0.0001047500000000, 0.0000727100000000 ] - [ 0.0000353200000000, -0.0001328400000000, 0.0001212800000000 ] - [ 0.0035710700000000, 0.0001447500000000, 0.0009940800000000 ] - [ 0.0035384200000000, 0.0001262900000000, 0.0009778400000000 ] - [ -0.0006034900000000, -0.0027819900000000, 0.0017407400000000 ] - [ -0.0008179700000000, -0.0028389400000000, 0.0017915300000000 ] - [ -0.0008101100000000, 0.0027852500000000, 0.0016896200000000 ] - [ -0.0008098900000000, 0.0027480400000000, 0.0016935800000000 ] - [ 0.0004252800000000, 0.0000080700000000, 0.0003148100000000 ] - [ 0.0003300000000000, -0.0000578400000000, 0.0002105900000000 ] - [ -0.0007153000000000, -0.0022751300000000, 0.0022638700000000 ] - [ -0.0006712700000000, -0.0021894700000000, 0.0022172000000000 ] - [ 0.0007452900000000, 0.0022543700000000, -0.0022339700000000 ] - [ 0.0007456400000000, 0.0023042600000000, -0.0022505400000000 ] - [ 0.0008009300000000, -0.0022305700000000, -0.0023775200000000 ] - [ 0.0012309000000000, -0.0030740200000000, -0.0028834600000000 ] - [ 0.0001283400000000, 0.0001031300000000, 0.0002549200000000 ] - [ 0.0000538200000000, -0.0000673700000000, -0.0000185500000000 ] - [ -0.0037567800000000, 0.0001096600000000, -0.0011668600000000 ] - [ -0.0036242600000000, 0.0001603700000000, -0.0009948400000000 ] - [ 0.0001082300000000, -0.0000882100000000, -0.0001926100000000 ] - [ 0.0000434400000000, -0.0000576400000000, -0.0000743200000000 ] - [ -0.0000877500000000, -0.0000082600000000, -0.0000960500000000 ] - [ 0.0000473700000000, 0.0000001700000000, 0.0000212600000000 ]- atom: 43 displacement: [ -0.0099997743158356, 0.0000000000000000, -0.0000671835720664 ] forces: - [ -0.0003963700000000, 0.0000011400000000, -0.0003481200000000 ] - [ -0.0003056600000000, -0.0001786600000000, -0.0001935100000000 ] - [ 0.0004222600000000, 0.0001378400000000, -0.0000773300000000 ] - [ 0.0000850500000000, -0.0000906900000000, 0.0000926600000000 ] - [ 0.0001964500000000, -0.0000809400000000, 0.0001218300000000 ] - [ 0.0001885000000000, -0.0001152900000000, 0.0001450700000000 ] - [ 0.0000647300000000, 0.0000194700000000, -0.0000102600000000 ] - [ 0.0000279000000000, -0.0000218600000000, -0.0000120000000000 ] - [ -0.0009019000000000, 0.0005595100000000, -0.0005247000000000 ] - [ -0.0002432500000000, 0.0000306100000000, -0.0001915100000000 ] - [ 0.0006607800000000, 0.0004817000000000, 0.0000920000000000 ] - [ 0.0002143800000000, -0.0000510900000000, 0.0001878400000000 ] - [ -0.0000553100000000, -0.0000739400000000, -0.0002003100000000 ] - [ -0.0001161100000000, -0.0001051700000000, -0.0001437000000000 ] - [ -0.0001978500000000, -0.0004051900000000, 0.0006694500000000 ] - [ -0.0002349900000000, -0.0000174100000000, 0.0000209500000000 ] - [ 0.0001911000000000, -0.0000730900000000, 0.0000243800000000 ] - [ 0.0001966900000000, -0.0001048600000000, 0.0001026000000000 ] - [ -0.0000530800000000, -0.0000610400000000, -0.0001140200000000 ] - [ -0.0000462500000000, 0.0000325700000000, -0.0000408500000000 ] - [ -0.0000177500000000, 0.0000288800000000, -0.0002395600000000 ] - [ -0.0001231700000000, 0.0001383500000000, -0.0001396700000000 ] - [ -0.0005630600000000, 0.0001583200000000, 0.0003572300000000 ] - [ 0.0002090900000000, -0.0001855700000000, 0.0003696400000000 ] - [ -0.0095549000000000, -0.0000083000000000, 0.0084339900000000 ] - [ -0.0095111300000000, -0.0001754400000000, 0.0084813500000000 ] - [ 0.0095674100000000, 0.0000852400000000, -0.0083391400000000 ] - [ 0.0094720600000000, -0.0003325100000000, -0.0084731300000000 ] - [ -0.0231585400000000, 0.0139004300000000, 0.0189925400000000 ] - [ -0.0099864800000000, -0.0005257500000000, 0.0092645300000000 ] - [ 0.0096785200000000, 0.0009172000000000, -0.0092658200000000 ] - [ 0.0094480400000000, -0.0000759500000000, -0.0087692000000000 ] - [ -0.0092175100000000, 0.0000449700000000, 0.0083803200000000 ] - [ -0.0093171000000000, -0.0001989000000000, 0.0083967100000000 ] - [ 0.0101606200000000, -0.0015666600000000, -0.0098003900000000 ] - [ 0.0097015100000000, 0.0004878900000000, -0.0088298900000000 ] - [ -0.0082268800000000, 0.0001213100000000, 0.0093467500000000 ] - [ -0.0089641700000000, 0.0001300700000000, 0.0088063200000000 ] - [ 0.0089584200000000, 0.0002271900000000, -0.0086740000000000 ] - [ 0.0093679000000000, 0.0000168100000000, -0.0085202900000000 ] - [ 0.0009334600000000, -0.0029965400000000, -0.0016897700000000 ] - [ 0.0008195400000000, -0.0026952400000000, -0.0016690700000000 ] - [ 0.0168241600000000, -0.0158770100000000, -0.0112298100000000 ] - [ -0.0006956600000000, 0.0023868300000000, 0.0022474600000000 ] - [ 0.0000070700000000, -0.0000386400000000, 0.0000398200000000 ] - [ 0.0000222300000000, 0.0000294600000000, -0.0000092600000000 ] - [ 0.0008238000000000, 0.0027531200000000, -0.0018029400000000 ] - [ 0.0009036000000000, 0.0029013700000000, -0.0017989700000000 ] - [ -0.0036631100000000, -0.0001722000000000, -0.0009072700000000 ] - [ -0.0035644800000000, -0.0001150000000000, -0.0009948400000000 ] - [ 0.0017850700000000, 0.0017247800000000, 0.0016979900000000 ] - [ 0.0036377500000000, -0.0001362300000000, 0.0010017200000000 ] - [ -0.0005502200000000, -0.0003694200000000, 0.0013436500000000 ] - [ 0.0001971400000000, 0.0004382400000000, -0.0003201100000000 ] - [ 0.0036470800000000, 0.0001226300000000, 0.0010960500000000 ] - [ 0.0036463000000000, 0.0001576900000000, 0.0010919100000000 ] - [ 0.0008495400000000, -0.0027349800000000, 0.0002440200000000 ] - [ -0.0004080000000000, -0.0022458000000000, 0.0014168500000000 ] - [ -0.0008365300000000, 0.0028087100000000, 0.0017874500000000 ] - [ -0.0008528800000000, 0.0028605400000000, 0.0018059400000000 ] - [ 0.0011916800000000, -0.0010503200000000, -0.0005637500000000 ] - [ 0.0000131900000000, 0.0000950900000000, -0.0000495200000000 ] - [ -0.0007466800000000, -0.0023540500000000, 0.0023809200000000 ] - [ -0.0007277500000000, -0.0022833000000000, 0.0023336000000000 ] - [ -0.0000748400000000, 0.0018801700000000, -0.0009544200000000 ] - [ 0.0007595200000000, 0.0023234200000000, -0.0023137000000000 ] - [ 0.0007136200000000, -0.0024044200000000, -0.0024444100000000 ] - [ 0.0007132200000000, -0.0022087300000000, -0.0023437300000000 ] - [ -0.0019285200000000, 0.0032627300000000, 0.0031474100000000 ] - [ 0.0001332100000000, -0.0001111000000000, -0.0000720100000000 ] - [ -0.0035044700000000, 0.0000910900000000, -0.0009845200000000 ] - [ -0.0036474600000000, 0.0001621300000000, -0.0010540900000000 ] - [ 0.0000207800000000, -0.0000215700000000, -0.0000187600000000 ] - [ 0.0000083300000000, 0.0000340400000000, 0.0000443200000000 ] - [ 0.0001657200000000, -0.0000292200000000, 0.0001618500000000 ] - [ 0.0000750000000000, 0.0000166500000000, 0.0000775500000000 ] - [ 0.0008465400000000, -0.0029323000000000, -0.0019423700000000 ] - [ 0.0008508200000000, -0.0028045800000000, -0.0017818600000000 ] - [ -0.0010492000000000, 0.0022874200000000, 0.0022944400000000 ] - [ -0.0010490600000000, 0.0024300100000000, 0.0023292000000000 ] - [ -0.0001586400000000, -0.0002767800000000, 0.0002812100000000 ] - [ -0.0000172300000000, 0.0000090100000000, 0.0000374800000000 ] - [ 0.0007564900000000, 0.0027737100000000, -0.0016251100000000 ] - [ 0.0007565800000000, 0.0026745500000000, -0.0016446500000000 ] - [ -0.0031674600000000, -0.0004114600000000, -0.0012254400000000 ] - [ -0.0035507300000000, -0.0001225200000000, -0.0010426200000000 ] - [ 0.0019358100000000, 0.0005134600000000, 0.0006217500000000 ] - [ 0.0033926800000000, -0.0002300100000000, 0.0008911300000000 ] - [ -0.0000969400000000, -0.0001047700000000, -0.0000712600000000 ] - [ -0.0000352900000000, 0.0001315800000000, -0.0001202100000000 ] - [ 0.0035549000000000, 0.0001301500000000, 0.0010275100000000 ] - [ 0.0035872900000000, 0.0001482500000000, 0.0010434600000000 ] - [ -0.0011179500000000, -0.0028686200000000, 0.0017800500000000 ] - [ -0.0009049500000000, -0.0028107800000000, 0.0017295300000000 ] - [ -0.0009126900000000, 0.0028645800000000, 0.0018281300000000 ] - [ -0.0009128400000000, 0.0029017800000000, 0.0018242700000000 ] - [ -0.0004208100000000, -0.0000079900000000, -0.0003113900000000 ] - [ -0.0003267200000000, 0.0000576800000000, -0.0002087400000000 ] - [ -0.0007914900000000, -0.0023434100000000, 0.0023753800000000 ] - [ -0.0008343900000000, -0.0024275400000000, 0.0024208300000000 ] - [ 0.0007631000000000, 0.0023638600000000, -0.0024058300000000 ] - [ 0.0007626200000000, 0.0023140900000000, -0.0023889700000000 ] - [ 0.0007073200000000, -0.0023881000000000, -0.0022598400000000 ] - [ 0.0002789300000000, -0.0015478000000000, -0.0017561200000000 ] - [ -0.0001282400000000, -0.0001015800000000, -0.0002523300000000 ] - [ -0.0000539200000000, 0.0000683600000000, 0.0000194900000000 ] - [ -0.0033683000000000, 0.0001656900000000, -0.0008557000000000 ] - [ -0.0035000000000000, 0.0001153800000000, -0.0010267100000000 ] - [ -0.0001065700000000, 0.0000872800000000, 0.0001904100000000 ] - [ -0.0000425900000000, 0.0000571600000000, 0.0000736100000000 ] - [ 0.0000887100000000, 0.0000082000000000, 0.0000959500000000 ] - [ -0.0000461500000000, -0.0000000700000000, -0.0000210000000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002818800000000, 0.0002350200000000, -0.0004747500000000 ] - [ -0.0003529200000000, -0.0003127000000000, -0.0001579900000000 ] - [ 0.0003357000000000, 0.0003949600000000, -0.0000045100000000 ] - [ 0.0000455800000000, -0.0002677000000000, 0.0001887500000000 ] - [ 0.0001975500000000, -0.0000452500000000, 0.0000608000000000 ] - [ 0.0002002900000000, -0.0001494400000000, 0.0001255600000000 ] - [ 0.0000227600000000, 0.0000940600000000, -0.0000423900000000 ] - [ -0.0000001500000000, -0.0000949000000000, -0.0000633400000000 ] - [ -0.0006455400000000, 0.0013615000000000, -0.0007806800000000 ] - [ -0.0002200800000000, -0.0001884100000000, -0.0002751000000000 ] - [ 0.0008894700000000, 0.0012735000000000, 0.0003550300000000 ] - [ 0.0003020200000000, -0.0002160300000000, 0.0002010600000000 ] - [ -0.0000046600000000, -0.0001147000000000, -0.0002565800000000 ] - [ -0.0001659800000000, -0.0000585600000000, -0.0001367700000000 ] - [ 0.0003719000000000, -0.0002769100000000, 0.0011848500000000 ] - [ -0.0003918600000000, -0.0003618300000000, -0.0001194800000000 ] - [ 0.0001752600000000, -0.0000700200000000, -0.0000893900000000 ] - [ 0.0001952700000000, -0.0001007400000000, 0.0000800600000000 ] - [ 0.0000454000000000, -0.0000199400000000, -0.0001930700000000 ] - [ -0.0000347000000000, -0.0000053200000000, -0.0000119700000000 ] - [ -0.0001180900000000, 0.0000854900000000, -0.0002765900000000 ] - [ -0.0001656000000000, 0.0000769100000000, -0.0000749900000000 ] - [ -0.0008477600000000, -0.0000781900000000, 0.0001649900000000 ] - [ 0.0004248600000000, -0.0003262800000000, 0.0005218900000000 ] - [ -0.0094498200000000, 0.0002050000000000, 0.0082893000000000 ] - [ -0.0094830900000000, -0.0004057900000000, 0.0082866700000000 ] - [ 0.0087681000000000, 0.0004346200000000, -0.0089193700000000 ] - [ 0.0096343500000000, -0.0006244200000000, -0.0083334200000000 ] - [ -0.0234813300000000, 0.0298684900000000, 0.0267896800000000 ] - [ -0.0102184200000000, -0.0017339300000000, 0.0099829000000000 ] - [ 0.0096513300000000, 0.0012800600000000, -0.0090098400000000 ] - [ 0.0094781400000000, -0.0003032200000000, -0.0088740200000000 ] - [ -0.0091737800000000, 0.0000015700000000, 0.0082684100000000 ] - [ -0.0095065800000000, -0.0001148900000000, 0.0082586400000000 ] - [ 0.0104834300000000, -0.0027372000000000, -0.0103997000000000 ] - [ 0.0094620500000000, 0.0002600200000000, -0.0083450500000000 ] - [ -0.0084062900000000, 0.0005067900000000, 0.0097639100000000 ] - [ -0.0090668500000000, -0.0001861300000000, 0.0088808300000000 ] - [ 0.0082445400000000, 0.0004115200000000, -0.0094646700000000 ] - [ 0.0094830200000000, -0.0000508000000000, -0.0084598800000000 ] - [ 0.0010363900000000, -0.0030556300000000, -0.0019783800000000 ] - [ 0.0007330000000000, -0.0025930600000000, -0.0015842500000000 ] - [ 0.0177441200000000, -0.0364788100000000, -0.0214087700000000 ] - [ -0.0008342700000000, 0.0029595000000000, 0.0023721000000000 ] - [ -0.0000823400000000, -0.0002357400000000, 0.0002358900000000 ] - [ 0.0000322600000000, 0.0000932300000000, -0.0000242400000000 ] - [ 0.0007917400000000, 0.0025844400000000, -0.0017112300000000 ] - [ 0.0009407000000000, 0.0030197600000000, -0.0018312400000000 ] - [ -0.0036206300000000, -0.0002191000000000, -0.0010396300000000 ] - [ -0.0035504700000000, -0.0000776100000000, -0.0009768500000000 ] - [ 0.0015029000000000, -0.0007145700000000, -0.0004060500000000 ] - [ 0.0036047800000000, 0.0000748200000000, 0.0009433600000000 ] - [ 0.0000578000000000, -0.0020934800000000, 0.0001498800000000 ] - [ 0.0004920600000000, 0.0008647200000000, -0.0008441800000000 ] - [ 0.0036493200000000, 0.0000908600000000, 0.0011316100000000 ] - [ 0.0037023600000000, 0.0001915800000000, 0.0011577300000000 ] - [ -0.0007744900000000, 0.0000553800000000, 0.0017307100000000 ] - [ -0.0002833800000000, -0.0004150500000000, 0.0010453800000000 ] - [ -0.0008474400000000, 0.0027764800000000, 0.0018071600000000 ] - [ -0.0008998800000000, 0.0029671700000000, 0.0018805800000000 ] - [ 0.0013560600000000, -0.0003183600000000, 0.0012637400000000 ] - [ -0.0001441100000000, 0.0002115100000000, -0.0002028000000000 ] - [ -0.0008010100000000, -0.0024530800000000, 0.0024636500000000 ] - [ -0.0007296000000000, -0.0022527700000000, 0.0023360400000000 ] - [ 0.0003154800000000, 0.0014353300000000, -0.0017644900000000 ] - [ 0.0007698700000000, 0.0024048400000000, -0.0023379600000000 ] - [ 0.0008512000000000, -0.0024453300000000, -0.0023357700000000 ] - [ 0.0006558800000000, -0.0021106900000000, -0.0023489200000000 ] - [ -0.0032104500000000, 0.0057766100000000, 0.0053329100000000 ] - [ 0.0001854200000000, 0.0000958400000000, -0.0002851100000000 ] - [ -0.0032926500000000, 0.0000723100000000, -0.0008307700000000 ] - [ -0.0037430400000000, 0.0001957000000000, -0.0011070400000000 ] - [ 0.0000136100000000, -0.0000383100000000, -0.0000253400000000 ] - [ -0.0000461400000000, 0.0002214700000000, 0.0002908300000000 ] - [ 0.0001174800000000, -0.0000629200000000, 0.0001279100000000 ] - [ 0.0000894700000000, 0.0000483600000000, 0.0001238100000000 ] - [ 0.0009711900000000, -0.0030657400000000, -0.0017655600000000 ] - [ 0.0008432600000000, -0.0027332000000000, -0.0017745700000000 ] - [ -0.0008767400000000, 0.0024256100000000, 0.0022860000000000 ] - [ -0.0007314500000000, 0.0024261800000000, 0.0021912500000000 ] - [ -0.0001785100000000, -0.0003243900000000, 0.0003089600000000 ] - [ -0.0000110500000000, 0.0000214300000000, 0.0000477900000000 ] - [ 0.0007106000000000, 0.0026020200000000, -0.0015626500000000 ] - [ 0.0008114700000000, 0.0026017300000000, -0.0016982700000000 ] - [ -0.0024615800000000, 0.0002728800000000, 0.0004549200000000 ] - [ -0.0036296500000000, -0.0000907100000000, -0.0011253100000000 ] - [ 0.0019559400000000, 0.0001496700000000, 0.0004954100000000 ] - [ 0.0034937100000000, -0.0000993400000000, 0.0008884100000000 ] - [ -0.0000015600000000, -0.0000373400000000, -0.0000042900000000 ] - [ -0.0000216800000000, 0.0002221100000000, -0.0002120600000000 ] - [ 0.0035632800000000, 0.0001416900000000, 0.0010566500000000 ] - [ 0.0036842200000000, 0.0001284400000000, 0.0011197400000000 ] - [ -0.0009066900000000, -0.0030377500000000, 0.0017554000000000 ] - [ -0.0008488700000000, -0.0026528300000000, 0.0016489100000000 ] - [ -0.0009410700000000, 0.0028987400000000, 0.0018800600000000 ] - [ -0.0009043200000000, 0.0028998600000000, 0.0018330200000000 ] - [ -0.0003731600000000, -0.0000560400000000, -0.0004622500000000 ] - [ -0.0004361600000000, 0.0001069100000000, -0.0003004300000000 ] - [ -0.0007899700000000, -0.0023862300000000, 0.0023940600000000 ] - [ -0.0008756100000000, -0.0024354000000000, 0.0024826800000000 ] - [ 0.0007615000000000, 0.0023583200000000, -0.0024219500000000 ] - [ 0.0008090100000000, 0.0023588300000000, -0.0021977200000000 ] - [ 0.0008348000000000, -0.0023900400000000, -0.0024345900000000 ] - [ -0.0000158300000000, -0.0007534600000000, -0.0013411000000000 ] - [ 0.0000754900000000, -0.0004362000000000, -0.0003624400000000 ] - [ -0.0000999300000000, 0.0002209500000000, 0.0000945400000000 ] - [ -0.0032317400000000, 0.0002167300000000, -0.0007375000000000 ] - [ -0.0035466000000000, 0.0001074400000000, -0.0011226300000000 ] - [ -0.0000469300000000, -0.0000281100000000, 0.0000976400000000 ] - [ -0.0000845800000000, 0.0001501400000000, 0.0001509300000000 ] - [ 0.0003768800000000, -0.0000102300000000, 0.0003666400000000 ] - [ -0.0000553100000000, 0.0000057800000000, -0.0000197300000000 ]- atom: 43 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001072400000000, -0.0004264800000000, 0.0001402400000000 ] - [ -0.0000358400000000, 0.0001207800000000, -0.0001781900000000 ] - [ -0.0003356000000000, -0.0003948300000000, 0.0000058900000000 ] - [ -0.0000443300000000, 0.0002676600000000, -0.0001888600000000 ] - [ 0.0001910900000000, -0.0001472500000000, 0.0002745500000000 ] - [ 0.0001885700000000, -0.0000429700000000, 0.0002094900000000 ] - [ -0.0000228400000000, -0.0000946500000000, 0.0000426800000000 ] - [ -0.0000000300000000, 0.0000951600000000, 0.0000631300000000 ] - [ 0.0002442200000000, -0.0011547000000000, 0.0004139800000000 ] - [ -0.0001678600000000, 0.0003813000000000, -0.0000580900000000 ] - [ -0.0004696500000000, -0.0010690300000000, -0.0000181200000000 ] - [ 0.0000849600000000, 0.0004086300000000, 0.0001348100000000 ] - [ -0.0003829600000000, -0.0000769200000000, -0.0000780600000000 ] - [ -0.0002219900000000, -0.0001340100000000, -0.0001984000000000 ] - [ -0.0003707500000000, 0.0002667700000000, -0.0011789000000000 ] - [ 0.0003910600000000, 0.0003642200000000, 0.0001194800000000 ] - [ 0.0002128300000000, -0.0001220200000000, 0.0004234500000000 ] - [ 0.0001926700000000, -0.0000921800000000, 0.0002551300000000 ] - [ -0.0000466400000000, 0.0000192700000000, 0.0001924600000000 ] - [ 0.0000358000000000, 0.0000057300000000, 0.0000111800000000 ] - [ -0.0002690400000000, 0.0001053600000000, -0.0000575300000000 ] - [ -0.0002223600000000, 0.0001163600000000, -0.0002604100000000 ] - [ 0.0012266100000000, 0.0002583900000000, 0.0001706700000000 ] - [ -0.0000353400000000, 0.0005200300000000, -0.0001855200000000 ] - [ -0.0093418900000000, -0.0003862900000000, 0.0089456300000000 ] - [ -0.0093096100000000, 0.0002231400000000, 0.0089489400000000 ] - [ 0.0100293000000000, -0.0006190500000000, -0.0083103100000000 ] - [ 0.0091540900000000, 0.0004401600000000, -0.0089027000000000 ] - [ 0.0041108800000000, -0.0289142900000000, -0.0088274900000000 ] - [ -0.0085654800000000, 0.0019227600000000, 0.0072410400000000 ] - [ 0.0091438100000000, -0.0010930300000000, -0.0082326600000000 ] - [ 0.0093126800000000, 0.0004827100000000, -0.0083583000000000 ] - [ -0.0096216900000000, -0.0001822200000000, 0.0089652200000000 ] - [ -0.0092801100000000, -0.0000678600000000, 0.0089753400000000 ] - [ 0.0083216800000000, 0.0025445800000000, -0.0068496900000000 ] - [ 0.0093314800000000, -0.0004485500000000, -0.0088905300000000 ] - [ -0.0103877300000000, -0.0003302000000000, 0.0074648300000000 ] - [ -0.0097228300000000, 0.0003739100000000, 0.0083530100000000 ] - [ 0.0105541400000000, -0.0002318300000000, -0.0077675300000000 ] - [ 0.0093084200000000, 0.0002376400000000, -0.0087724600000000 ] - [ 0.0006845400000000, -0.0025933400000000, -0.0015307300000000 ] - [ 0.0009902600000000, -0.0030546400000000, -0.0019280800000000 ] - [ -0.0186645400000000, 0.0403008800000000, 0.0252944800000000 ] - [ -0.0006714000000000, 0.0016523400000000, 0.0022583800000000 ] - [ 0.0000832400000000, 0.0002371300000000, -0.0002355700000000 ] - [ -0.0000318900000000, -0.0000934600000000, 0.0000241600000000 ] - [ 0.0009316000000000, 0.0030646800000000, -0.0018043500000000 ] - [ 0.0007826200000000, 0.0026280800000000, -0.0016840600000000 ] - [ -0.0035026700000000, -0.0000560300000000, -0.0009748100000000 ] - [ -0.0035718000000000, -0.0001973900000000, -0.0010390800000000 ] - [ 0.0056112800000000, 0.0004324600000000, 0.0024130100000000 ] - [ 0.0035162300000000, -0.0003504700000000, 0.0010721400000000 ] - [ -0.0000535900000000, 0.0020862900000000, -0.0001563900000000 ] - [ -0.0004953000000000, -0.0008677000000000, 0.0008499100000000 ] - [ 0.0034735800000000, 0.0001837900000000, 0.0008846700000000 ] - [ 0.0034210400000000, 0.0000828100000000, 0.0008588200000000 ] - [ -0.0009586800000000, -0.0056362300000000, 0.0017995700000000 ] - [ -0.0014448900000000, -0.0052770900000000, 0.0024759700000000 ] - [ -0.0008749400000000, 0.0028712500000000, 0.0017052500000000 ] - [ -0.0008224400000000, 0.0026799800000000, 0.0016320000000000 ] - [ -0.0013556600000000, 0.0003152600000000, -0.0012652800000000 ] - [ 0.0001465600000000, -0.0002118500000000, 0.0002051600000000 ] - [ -0.0007053900000000, -0.0021640700000000, 0.0021705100000000 ] - [ -0.0007767400000000, -0.0023637900000000, 0.0022979100000000 ] - [ 0.0011805600000000, 0.0031808200000000, -0.0028542200000000 ] - [ 0.0007374200000000, 0.0022116400000000, -0.0022958700000000 ] - [ 0.0006549400000000, -0.0021714000000000, -0.0022957200000000 ] - [ 0.0008511600000000, -0.0025057100000000, -0.0022812400000000 ] - [ 0.0031944500000000, -0.0057488300000000, -0.0053055400000000 ] - [ -0.0001868000000000, -0.0000939200000000, 0.0002875800000000 ] - [ -0.0038314100000000, 0.0002028200000000, -0.0011864400000000 ] - [ -0.0033790900000000, 0.0000798900000000, -0.0009082700000000 ] - [ -0.0000120600000000, 0.0000361400000000, 0.0000250600000000 ] - [ 0.0000465100000000, -0.0002228700000000, -0.0002922500000000 ] - [ -0.0001168400000000, 0.0000627500000000, -0.0001260700000000 ] - [ -0.0000895500000000, -0.0000489600000000, -0.0001239200000000 ] - [ 0.0007522500000000, -0.0025798300000000, -0.0017452600000000 ] - [ 0.0008802600000000, -0.0029165700000000, -0.0017390700000000 ] - [ -0.0006299900000000, 0.0021889200000000, 0.0023440300000000 ] - [ -0.0007755700000000, 0.0021894400000000, 0.0024405400000000 ] - [ 0.0001776400000000, 0.0003230600000000, -0.0003075700000000 ] - [ 0.0000115100000000, -0.0000210600000000, -0.0000482200000000 ] - [ 0.0010112300000000, 0.0030446500000000, -0.0019504500000000 ] - [ 0.0009107200000000, 0.0030451400000000, -0.0018162700000000 ] - [ -0.0046700300000000, -0.0005458100000000, -0.0024820200000000 ] - [ -0.0034921300000000, -0.0001853900000000, -0.0008908600000000 ] - [ 0.0051777700000000, -0.0004221700000000, 0.0015247900000000 ] - [ 0.0036287000000000, -0.0001782800000000, 0.0011276600000000 ] - [ 0.0000004800000000, 0.0000350600000000, 0.0000045800000000 ] - [ 0.0000221000000000, -0.0002218700000000, 0.0002116400000000 ] - [ 0.0035604200000000, 0.0001327600000000, 0.0009610300000000 ] - [ 0.0034374700000000, 0.0001462500000000, 0.0008963200000000 ] - [ -0.0008160900000000, -0.0026081100000000, 0.0017587300000000 ] - [ -0.0008748700000000, -0.0029967900000000, 0.0018671800000000 ] - [ -0.0007819300000000, 0.0027488100000000, 0.0016323300000000 ] - [ -0.0008192300000000, 0.0027493800000000, 0.0016801800000000 ] - [ 0.0003752600000000, 0.0000568600000000, 0.0004638900000000 ] - [ 0.0004349000000000, -0.0001075500000000, 0.0002993800000000 ] - [ -0.0007172800000000, -0.0022309000000000, 0.0022403400000000 ] - [ -0.0006309300000000, -0.0021815200000000, 0.0021510600000000 ] - [ 0.0007453300000000, 0.0022562500000000, -0.0022109300000000 ] - [ 0.0006971700000000, 0.0022569800000000, -0.0024352700000000 ] - [ 0.0006715900000000, -0.0022246400000000, -0.0021963900000000 ] - [ 0.0015189300000000, -0.0038577600000000, -0.0032851400000000 ] - [ -0.0000772400000000, 0.0004389700000000, 0.0003628200000000 ] - [ 0.0000998500000000, -0.0002214700000000, -0.0000947700000000 ] - [ -0.0038906900000000, 0.0000584400000000, -0.0012784500000000 ] - [ -0.0035755000000000, 0.0001689100000000, -0.0008938300000000 ] - [ 0.0000455600000000, 0.0000294800000000, -0.0000954400000000 ] - [ 0.0000847900000000, -0.0001512800000000, -0.0001513700000000 ] - [ -0.0003808200000000, 0.0000103700000000, -0.0003698000000000 ] - [ 0.0000555700000000, -0.0000062000000000, 0.0000205000000000 ]- atom: 43 displacement: [ -0.0000774527778068, 0.0000000000000000, 0.0099997000488620 ] forces: - [ -0.0002569800000000, 0.0000245400000000, -0.0006254700000000 ] - [ -0.0002997700000000, -0.0001768500000000, -0.0002625200000000 ] - [ 0.0003175200000000, 0.0001279800000000, 0.0001439900000000 ] - [ 0.0000645400000000, -0.0001070300000000, 0.0001403200000000 ] - [ 0.0002045300000000, -0.0000709300000000, -0.0000406000000000 ] - [ 0.0001903200000000, -0.0001174200000000, 0.0000592600000000 ] - [ -0.0000100500000000, 0.0000562300000000, -0.0001011800000000 ] - [ -0.0000116500000000, -0.0000564000000000, -0.0000612200000000 ] - [ -0.0004082900000000, 0.0004729400000000, -0.0003674900000000 ] - [ -0.0001920900000000, -0.0000787600000000, -0.0001320700000000 ] - [ 0.0008379400000000, 0.0006142200000000, 0.0007164400000000 ] - [ 0.0002319800000000, -0.0000283800000000, 0.0002798000000000 ] - [ -0.0000748800000000, -0.0001150200000000, -0.0002732100000000 ] - [ -0.0001718000000000, -0.0000604900000000, -0.0002473700000000 ] - [ -0.0000482600000000, 0.0000534800000000, 0.0008093200000000 ] - [ -0.0002350900000000, -0.0002528000000000, 0.0001059800000000 ] - [ 0.0001739000000000, -0.0000576000000000, -0.0001023900000000 ] - [ 0.0001944500000000, -0.0001102900000000, -0.0000379200000000 ] - [ 0.0000421600000000, -0.0000943800000000, -0.0002295000000000 ] - [ -0.0000037900000000, 0.0000692100000000, -0.0000814400000000 ] - [ -0.0001108100000000, -0.0000031200000000, -0.0001373900000000 ] - [ -0.0001609600000000, 0.0001568400000000, -0.0000785000000000 ] - [ -0.0005092400000000, -0.0002143300000000, 0.0006965500000000 ] - [ 0.0002308200000000, -0.0000052500000000, 0.0005121200000000 ] - [ -0.0094623600000000, 0.0000550600000000, 0.0079293700000000 ] - [ -0.0093911300000000, -0.0002759300000000, 0.0081716200000000 ] - [ 0.0084805400000000, 0.0000887900000000, -0.0090804600000000 ] - [ 0.0094060100000000, -0.0001811700000000, -0.0084748500000000 ] - [ -0.0205158100000000, 0.0190252200000000, 0.0288232700000000 ] - [ -0.0099066800000000, -0.0006416400000000, 0.0097162000000000 ] - [ 0.0099362300000000, 0.0011621000000000, -0.0093354700000000 ] - [ 0.0094774300000000, -0.0001378600000000, -0.0087984200000000 ] - [ -0.0092565000000000, 0.0000716900000000, 0.0081422200000000 ] - [ -0.0094586400000000, -0.0002204800000000, 0.0080902700000000 ] - [ 0.0104084500000000, -0.0020199100000000, -0.0102060800000000 ] - [ 0.0098936800000000, 0.0007269700000000, -0.0089453100000000 ] - [ -0.0088319500000000, 0.0002720200000000, 0.0096596200000000 ] - [ -0.0091469300000000, 0.0000500600000000, 0.0091893400000000 ] - [ 0.0083000800000000, 0.0000731400000000, -0.0093484600000000 ] - [ 0.0092841600000000, 0.0003013800000000, -0.0086982200000000 ] - [ 0.0007951300000000, -0.0030493700000000, -0.0017795000000000 ] - [ 0.0007724800000000, -0.0026515900000000, -0.0016797000000000 ] - [ 0.0131577200000000, -0.0214297400000000, -0.0223894300000000 ] - [ -0.0006829500000000, 0.0023653500000000, 0.0021584800000000 ] - [ -0.0000302900000000, -0.0001074800000000, 0.0002987500000000 ] - [ -0.0000207900000000, -0.0000412000000000, 0.0000858100000000 ] - [ 0.0009052100000000, 0.0027777800000000, -0.0016417700000000 ] - [ 0.0009025100000000, 0.0028996400000000, -0.0017612100000000 ] - [ -0.0036714700000000, -0.0001955300000000, -0.0010258900000000 ] - [ -0.0035603400000000, -0.0001042300000000, -0.0010135200000000 ] - [ 0.0027506200000000, -0.0014672000000000, -0.0016032100000000 ] - [ 0.0035231600000000, -0.0000540600000000, 0.0008825800000000 ] - [ -0.0012511500000000, -0.0003072100000000, 0.0014865500000000 ] - [ 0.0002319100000000, 0.0005769600000000, -0.0004505100000000 ] - [ 0.0037090500000000, 0.0001172700000000, 0.0012146100000000 ] - [ 0.0036823500000000, 0.0001712300000000, 0.0011656400000000 ] - [ 0.0006867300000000, -0.0027886100000000, -0.0008182800000000 ] - [ -0.0005115700000000, -0.0021019100000000, 0.0011408500000000 ] - [ -0.0008928200000000, 0.0028750800000000, 0.0019163100000000 ] - [ -0.0009111300000000, 0.0029486800000000, 0.0019053000000000 ] - [ 0.0009181300000000, 0.0008706100000000, 0.0015197300000000 ] - [ -0.0000668400000000, 0.0000148500000000, -0.0001395900000000 ] - [ -0.0008179000000000, -0.0024556700000000, 0.0025239400000000 ] - [ -0.0007696900000000, -0.0023274100000000, 0.0024178900000000 ] - [ -0.0006234400000000, 0.0017629600000000, -0.0007055000000000 ] - [ 0.0007497500000000, 0.0023305400000000, -0.0023378800000000 ] - [ 0.0008810400000000, -0.0023299700000000, -0.0022095600000000 ] - [ 0.0007801500000000, -0.0023417500000000, -0.0022591400000000 ] - [ -0.0024620700000000, 0.0042335700000000, 0.0041446400000000 ] - [ 0.0000526900000000, -0.0002028800000000, -0.0002252700000000 ] - [ -0.0033236100000000, 0.0001187400000000, -0.0008033600000000 ] - [ -0.0036489900000000, 0.0001618100000000, -0.0010300100000000 ] - [ 0.0000387000000000, -0.0000765700000000, 0.0001907900000000 ] - [ -0.0000556900000000, 0.0002440800000000, 0.0003067200000000 ] - [ 0.0001042500000000, -0.0000392900000000, 0.0002974700000000 ] - [ 0.0000686600000000, 0.0000307500000000, 0.0001085300000000 ] - [ 0.0010461000000000, -0.0028358400000000, -0.0017474400000000 ] - [ 0.0008861100000000, -0.0028426400000000, -0.0018082600000000 ] - [ -0.0007670300000000, 0.0021831600000000, 0.0021611200000000 ] - [ -0.0007320500000000, 0.0022811300000000, 0.0021616900000000 ] - [ -0.0002155200000000, -0.0003641400000000, 0.0003822400000000 ] - [ -0.0000208900000000, 0.0000108200000000, 0.0000633100000000 ] - [ 0.0007450100000000, 0.0027652700000000, -0.0015781400000000 ] - [ 0.0007255900000000, 0.0026296400000000, -0.0015785600000000 ] - [ -0.0024460000000000, 0.0007782400000000, 0.0006030100000000 ] - [ -0.0035105900000000, -0.0002541400000000, -0.0010241000000000 ] - [ 0.0028887500000000, -0.0000717700000000, 0.0004425700000000 ] - [ 0.0034009300000000, -0.0001655400000000, 0.0008300000000000 ] - [ 0.0000713200000000, 0.0000757000000000, -0.0001394800000000 ] - [ 0.0000731800000000, 0.0000952300000000, -0.0001650800000000 ] - [ 0.0036201400000000, 0.0001366000000000, 0.0011160100000000 ] - [ 0.0037041700000000, 0.0001419700000000, 0.0011728400000000 ] - [ -0.0008846600000000, -0.0028234200000000, 0.0016305200000000 ] - [ -0.0008322100000000, -0.0027156500000000, 0.0016302600000000 ] - [ -0.0009300400000000, 0.0029009600000000, 0.0018965800000000 ] - [ -0.0009341300000000, 0.0029490000000000, 0.0018965300000000 ] - [ -0.0003717300000000, -0.0000351500000000, -0.0003695200000000 ] - [ -0.0003884400000000, 0.0000895800000000, -0.0002770700000000 ] - [ -0.0008124300000000, -0.0023864500000000, 0.0024506900000000 ] - [ -0.0008586900000000, -0.0024747300000000, 0.0024912000000000 ] - [ 0.0008242400000000, 0.0021908500000000, -0.0023342300000000 ] - [ 0.0008402700000000, 0.0024131300000000, -0.0023328500000000 ] - [ 0.0006954900000000, -0.0024293500000000, -0.0022185100000000 ] - [ 0.0001826800000000, -0.0013310000000000, -0.0015123500000000 ] - [ 0.0001921300000000, -0.0002345000000000, -0.0002800100000000 ] - [ -0.0000039300000000, 0.0000191100000000, -0.0000526700000000 ] - [ -0.0033869800000000, 0.0002076200000000, -0.0007932300000000 ] - [ -0.0036188700000000, 0.0000892100000000, -0.0009392500000000 ] - [ -0.0001421000000000, 0.0001148700000000, 0.0002590600000000 ] - [ -0.0000593800000000, 0.0000877700000000, 0.0001190800000000 ] - [ 0.0003475900000000, 0.0000183100000000, 0.0003517000000000 ] - [ 0.0000513300000000, -0.0000179400000000, 0.0000810300000000 ]- atom: 43 displacement: [ 0.0000774527778068, 0.0000000000000000, -0.0099997000488620 ] forces: - [ -0.0001315100000000, -0.0002166200000000, 0.0002828000000000 ] - [ -0.0000888000000000, -0.0000148700000000, -0.0000807300000000 ] - [ -0.0003184200000000, -0.0001284100000000, -0.0001433300000000 ] - [ -0.0000645700000000, 0.0001069500000000, -0.0001408200000000 ] - [ 0.0001838600000000, -0.0001215200000000, 0.0003850000000000 ] - [ 0.0001984100000000, -0.0000748300000000, 0.0002847100000000 ] - [ 0.0000099700000000, -0.0000568700000000, 0.0001015900000000 ] - [ 0.0000115000000000, 0.0000567800000000, 0.0000607600000000 ] - [ 0.0000069200000000, -0.0002576900000000, -0.0000150300000000 ] - [ -0.0001966500000000, 0.0002718000000000, -0.0002131100000000 ] - [ -0.0004465300000000, -0.0004216400000000, -0.0003789700000000 ] - [ 0.0001568100000000, 0.0002198000000000, 0.0000626400000000 ] - [ -0.0003135600000000, -0.0000770200000000, -0.0000700500000000 ] - [ -0.0002165400000000, -0.0001314300000000, -0.0000954100000000 ] - [ 0.0000608600000000, -0.0000764200000000, -0.0007705400000000 ] - [ 0.0002360900000000, 0.0002537500000000, -0.0001049700000000 ] - [ 0.0002143300000000, -0.0001349100000000, 0.0004468000000000 ] - [ 0.0001934300000000, -0.0000819700000000, 0.0003822800000000 ] - [ -0.0000429400000000, 0.0000956800000000, 0.0002304200000000 ] - [ 0.0000043100000000, -0.0000700600000000, 0.0000811800000000 ] - [ -0.0002776800000000, 0.0001962200000000, -0.0002082600000000 ] - [ -0.0002275900000000, 0.0000351000000000, -0.0002661700000000 ] - [ 0.0008955800000000, 0.0004042900000000, -0.0003590300000000 ] - [ 0.0001563500000000, 0.0001984100000000, -0.0001709800000000 ] - [ -0.0093286000000000, -0.0002372900000000, 0.0093053600000000 ] - [ -0.0094024700000000, 0.0000940400000000, 0.0090607400000000 ] - [ 0.0103113900000000, -0.0002692600000000, -0.0081449400000000 ] - [ 0.0093851200000000, -0.0000034200000000, -0.0087534300000000 ] - [ 0.0014299800000000, -0.0183353100000000, -0.0113912600000000 ] - [ -0.0088865600000000, 0.0008254400000000, 0.0075149500000000 ] - [ 0.0088516900000000, -0.0009883800000000, -0.0078941000000000 ] - [ 0.0093139500000000, 0.0003192500000000, -0.0084315700000000 ] - [ -0.0095391500000000, -0.0002560800000000, 0.0090894600000000 ] - [ -0.0093307400000000, 0.0000404600000000, 0.0091420300000000 ] - [ 0.0083843800000000, 0.0018357600000000, -0.0070215300000000 ] - [ 0.0088969500000000, -0.0009086700000000, -0.0082792600000000 ] - [ -0.0099591600000000, -0.0000907900000000, 0.0075699800000000 ] - [ -0.0096448700000000, 0.0001349300000000, 0.0080384100000000 ] - [ 0.0105025400000000, 0.0001102400000000, -0.0078792300000000 ] - [ 0.0095089200000000, -0.0001200300000000, -0.0085309700000000 ] - [ 0.0009291800000000, -0.0025997500000000, -0.0017378000000000 ] - [ 0.0009516400000000, -0.0029995100000000, -0.0018387600000000 ] - [ -0.0143684000000000, 0.0255499600000000, 0.0268974100000000 ] - [ -0.0008238100000000, 0.0022522400000000, 0.0024776700000000 ] - [ 0.0000302400000000, 0.0001075300000000, -0.0003004200000000 ] - [ 0.0000212100000000, 0.0000418200000000, -0.0000868800000000 ] - [ 0.0008189500000000, 0.0028736900000000, -0.0018811600000000 ] - [ 0.0008217900000000, 0.0027518500000000, -0.0017617100000000 ] - [ -0.0034528500000000, -0.0000789200000000, -0.0009949500000000 ] - [ -0.0035649400000000, -0.0001705900000000, -0.0010085200000000 ] - [ 0.0043765300000000, 0.0011767200000000, 0.0036156300000000 ] - [ 0.0036025500000000, -0.0002210900000000, 0.0011395900000000 ] - [ 0.0012301800000000, 0.0003136900000000, -0.0014664300000000 ] - [ -0.0002317300000000, -0.0005784900000000, 0.0004499400000000 ] - [ 0.0034153700000000, 0.0001574600000000, 0.0008057600000000 ] - [ 0.0034431400000000, 0.0001032200000000, 0.0008556600000000 ] - [ -0.0023990900000000, -0.0028708900000000, 0.0043303400000000 ] - [ -0.0012127000000000, -0.0035406600000000, 0.0023826400000000 ] - [ -0.0008308600000000, 0.0027753100000000, 0.0016004500000000 ] - [ -0.0008122400000000, 0.0027011600000000, 0.0016121500000000 ] - [ -0.0009140500000000, -0.0008499300000000, -0.0014989300000000 ] - [ 0.0000666300000000, -0.0000146800000000, 0.0001389700000000 ] - [ -0.0006894200000000, -0.0021630900000000, 0.0021145700000000 ] - [ -0.0007378500000000, -0.0022915800000000, 0.0022210000000000 ] - [ 0.0021566800000000, 0.0028607000000000, -0.0039616600000000 ] - [ 0.0007577900000000, 0.0022885300000000, -0.0023015700000000 ] - [ 0.0006274300000000, -0.0022898700000000, -0.0024286300000000 ] - [ 0.0007276100000000, -0.0022772500000000, -0.0023790000000000 ] - [ 0.0024633200000000, -0.0042345600000000, -0.0041434500000000 ] - [ -0.0000516500000000, 0.0002032100000000, 0.0002230400000000 ] - [ -0.0038032400000000, 0.0001565700000000, -0.0012205800000000 ] - [ -0.0034770700000000, 0.0001139200000000, -0.0009933200000000 ] - [ -0.0000387500000000, 0.0000769300000000, -0.0001933600000000 ] - [ 0.0000561400000000, -0.0002467900000000, -0.0003100300000000 ] - [ -0.0001045300000000, 0.0000395200000000, -0.0002996700000000 ] - [ -0.0000689800000000, -0.0000312200000000, -0.0001090400000000 ] - [ 0.0006764200000000, -0.0028149800000000, -0.0017704100000000 ] - [ 0.0008374300000000, -0.0028078100000000, -0.0017105800000000 ] - [ -0.0007404500000000, 0.0024343100000000, 0.0024760400000000 ] - [ -0.0007757500000000, 0.0023387500000000, 0.0024758100000000 ] - [ 0.0002171400000000, 0.0003671700000000, -0.0003856000000000 ] - [ 0.0000209100000000, -0.0000112100000000, -0.0000637400000000 ] - [ 0.0009793600000000, 0.0028854700000000, -0.0019446400000000 ] - [ 0.0009984800000000, 0.0030224900000000, -0.0019444300000000 ] - [ -0.0046967100000000, -0.0010729500000000, -0.0026537200000000 ] - [ -0.0036148800000000, -0.0000191300000000, -0.0009982800000000 ] - [ 0.0042298800000000, -0.0001987100000000, 0.0015817400000000 ] - [ 0.0037244400000000, -0.0001108300000000, 0.0011924700000000 ] - [ -0.0000717300000000, -0.0000766700000000, 0.0001389500000000 ] - [ -0.0000733500000000, -0.0000945500000000, 0.0001639400000000 ] - [ 0.0035056700000000, 0.0001382700000000, 0.0009059500000000 ] - [ 0.0034201700000000, 0.0001324700000000, 0.0008478200000000 ] - [ -0.0008393900000000, -0.0028273000000000, 0.0018906400000000 ] - [ -0.0008922300000000, -0.0029356200000000, 0.0018916200000000 ] - [ -0.0007939600000000, 0.0027496500000000, 0.0016213900000000 ] - [ -0.0007896400000000, 0.0027012800000000, 0.0016211400000000 ] - [ 0.0003725900000000, 0.0000357000000000, 0.0003683300000000 ] - [ 0.0003887900000000, -0.0000897200000000, 0.0002768800000000 ] - [ -0.0006954700000000, -0.0022329600000000, 0.0021884400000000 ] - [ -0.0006482400000000, -0.0021430600000000, 0.0021470800000000 ] - [ 0.0006823000000000, 0.0024290000000000, -0.0023061300000000 ] - [ 0.0006659600000000, 0.0022041600000000, -0.0023057100000000 ] - [ 0.0008122500000000, -0.0021910900000000, -0.0024201200000000 ] - [ 0.0013250100000000, -0.0032881900000000, -0.0031256100000000 ] - [ -0.0001932800000000, 0.0002343200000000, 0.0002780700000000 ] - [ 0.0000037000000000, -0.0000191800000000, 0.0000520200000000 ] - [ -0.0037396300000000, 0.0000679400000000, -0.0012307000000000 ] - [ -0.0035068200000000, 0.0001867600000000, -0.0010848600000000 ] - [ 0.0001434100000000, -0.0001157900000000, -0.0002617400000000 ] - [ 0.0000594300000000, -0.0000880800000000, -0.0001196500000000 ] - [ -0.0003515000000000, -0.0000186000000000, -0.0003554200000000 ] - [ -0.0000515300000000, 0.0000180900000000, -0.0000813800000000 ]- atom: 45 displacement: [ 0.0099997743158356, 0.0000000000000000, 0.0000671835720664 ] forces: - [ -0.0000355300000000, -0.0000176800000000, 0.0002074000000000 ] - [ -0.0001775300000000, -0.0001282900000000, -0.0001350900000000 ] - [ -0.0000000200000000, 0.0000368600000000, 0.0000539800000000 ] - [ -0.0000024800000000, -0.0000407200000000, 0.0000572400000000 ] - [ -0.0003052300000000, 0.0000246900000000, 0.0002671500000000 ] - [ 0.0001420500000000, -0.0001544400000000, 0.0001519800000000 ] - [ 0.0001118200000000, 0.0003377100000000, -0.0001650300000000 ] - [ -0.0000596600000000, -0.0003418400000000, -0.0002317300000000 ] - [ 0.0002853300000000, 0.0001929100000000, -0.0004115700000000 ] - [ 0.0000574700000000, -0.0000938200000000, -0.0001686400000000 ] - [ 0.0001547600000000, 0.0001250600000000, 0.0001333600000000 ] - [ 0.0001656500000000, 0.0000622100000000, 0.0001928000000000 ] - [ -0.0002228200000000, -0.0001297800000000, -0.0001401000000000 ] - [ -0.0002339900000000, -0.0000665400000000, -0.0001996600000000 ] - [ -0.0000000300000000, 0.0000372500000000, 0.0000538000000000 ] - [ -0.0000022100000000, -0.0000403000000000, 0.0000577400000000 ] - [ 0.0004454000000000, -0.0002854600000000, 0.0001640300000000 ] - [ 0.0006706200000000, -0.0000037900000000, -0.0000850300000000 ] - [ 0.0001586200000000, 0.0003126100000000, -0.0001663200000000 ] - [ -0.0000573800000000, -0.0003428800000000, -0.0002319300000000 ] - [ -0.0006930600000000, 0.0002170000000000, -0.0000672600000000 ] - [ -0.0002469700000000, 0.0000376200000000, -0.0001816900000000 ] - [ 0.0003516400000000, 0.0001740300000000, 0.0005409600000000 ] - [ 0.0002107000000000, 0.0000637900000000, 0.0001981900000000 ] - [ -0.0055565000000000, 0.0027403400000000, 0.0057043400000000 ] - [ -0.0088840000000000, -0.0005955800000000, 0.0079502500000000 ] - [ 0.0091592200000000, 0.0000752200000000, -0.0082328400000000 ] - [ 0.0093524900000000, -0.0001976000000000, -0.0084579700000000 ] - [ -0.0092310200000000, 0.0002064800000000, 0.0087763500000000 ] - [ -0.0091725000000000, 0.0000108300000000, 0.0088925500000000 ] - [ 0.0079748000000000, 0.0002599700000000, -0.0095522800000000 ] - [ 0.0090297000000000, -0.0000372200000000, -0.0088221500000000 ] - [ -0.0097651300000000, -0.0002188200000000, 0.0084108900000000 ] - [ -0.0108136400000000, 0.0000769800000000, 0.0076875000000000 ] - [ 0.0096208200000000, -0.0001723900000000, -0.0083408000000000 ] - [ 0.0095600300000000, 0.0000248300000000, -0.0084567400000000 ] - [ -0.0096325300000000, 0.0002584900000000, 0.0089988100000000 ] - [ -0.0094384900000000, -0.0000127000000000, 0.0087732400000000 ] - [ 0.0132245900000000, 0.0028478400000000, -0.0114573100000000 ] - [ 0.0099041100000000, -0.0004086900000000, -0.0092787800000000 ] - [ 0.0009592800000000, -0.0028256300000000, -0.0016855700000000 ] - [ 0.0008979300000000, -0.0028480100000000, -0.0016842800000000 ] - [ -0.0007599000000000, 0.0022281100000000, 0.0022884300000000 ] - [ -0.0007738300000000, 0.0023399900000000, 0.0022953500000000 ] - [ -0.0134313700000000, -0.0137368000000000, 0.0123582800000000 ] - [ -0.0000737400000000, 0.0000494900000000, 0.0000964500000000 ] - [ 0.0009693300000000, 0.0028704100000000, -0.0018986400000000 ] - [ 0.0009054700000000, 0.0029088300000000, -0.0018171900000000 ] - [ -0.0029970100000000, -0.0001797900000000, -0.0007252500000000 ] - [ -0.0033111600000000, -0.0000878400000000, -0.0008939000000000 ] - [ 0.0034228600000000, -0.0001828800000000, 0.0009313500000000 ] - [ 0.0033644500000000, -0.0000845500000000, 0.0008384600000000 ] - [ -0.0000282900000000, -0.0000401300000000, -0.0000482300000000 ] - [ 0.0000178700000000, 0.0001063200000000, -0.0001353400000000 ] - [ 0.0020044300000000, -0.0006907900000000, 0.0012831200000000 ] - [ 0.0035384000000000, 0.0002053100000000, 0.0010596700000000 ] - [ -0.0008810500000000, -0.0028373000000000, 0.0017978500000000 ] - [ -0.0008687600000000, -0.0027796500000000, 0.0017041300000000 ] - [ -0.0003081900000000, 0.0028832600000000, 0.0005201200000000 ] - [ -0.0010577100000000, 0.0033129800000000, 0.0019847200000000 ] - [ -0.0000690300000000, -0.0000137500000000, -0.0001088400000000 ] - [ -0.0000844900000000, 0.0000141500000000, -0.0000935000000000 ] - [ 0.0011779400000000, 0.0008609500000000, -0.0001044600000000 ] - [ -0.0008856500000000, -0.0024927200000000, 0.0023677200000000 ] - [ 0.0008823500000000, 0.0022346800000000, -0.0021253500000000 ] - [ 0.0008080000000000, 0.0024082700000000, -0.0023215900000000 ] - [ 0.0009133700000000, -0.0024850200000000, -0.0025291100000000 ] - [ 0.0007716600000000, -0.0023193300000000, -0.0023366800000000 ] - [ 0.0000010200000000, -0.0000384200000000, -0.0000889000000000 ] - [ 0.0000013100000000, -0.0000389600000000, -0.0000893800000000 ] - [ -0.0035168600000000, 0.0001203900000000, -0.0010315800000000 ] - [ -0.0035736900000000, 0.0001558200000000, -0.0010265600000000 ] - [ -0.0008589400000000, 0.0003699000000000, 0.0007620900000000 ] - [ -0.0008571800000000, 0.0003814700000000, 0.0007595800000000 ] - [ 0.0023266000000000, 0.0013768800000000, 0.0003835400000000 ] - [ 0.0000713900000000, -0.0000269100000000, 0.0001115600000000 ] - [ 0.0014128700000000, -0.0027686100000000, -0.0029808500000000 ] - [ 0.0006665700000000, -0.0023380700000000, -0.0015307600000000 ] - [ -0.0007353200000000, 0.0022978700000000, 0.0022963100000000 ] - [ -0.0005938000000000, 0.0021329700000000, 0.0021041500000000 ] - [ 0.0003300000000000, 0.0000522400000000, -0.0000054800000000 ] - [ 0.0003296100000000, 0.0000506100000000, -0.0000052700000000 ] - [ 0.0008547500000000, 0.0028685300000000, -0.0018119500000000 ] - [ 0.0008420200000000, 0.0028120500000000, -0.0017189200000000 ] - [ -0.0051101900000000, -0.0009569300000000, -0.0007371700000000 ] - [ -0.0035862500000000, -0.0000697300000000, -0.0009584400000000 ] - [ 0.0036078600000000, -0.0001549700000000, 0.0009862400000000 ] - [ 0.0035515700000000, -0.0001201000000000, 0.0009914700000000 ] - [ 0.0000646300000000, 0.0000753400000000, -0.0001067600000000 ] - [ 0.0000647500000000, 0.0000758300000000, -0.0001071700000000 ] - [ 0.0038142800000000, 0.0001868500000000, 0.0011242900000000 ] - [ 0.0041269100000000, 0.0000949000000000, 0.0012907900000000 ] - [ -0.0007541900000000, -0.0027793900000000, 0.0016187400000000 ] - [ -0.0008184300000000, -0.0027411600000000, 0.0017008300000000 ] - [ -0.0008250300000000, 0.0028009800000000, 0.0018293900000000 ] - [ -0.0007635800000000, 0.0028232400000000, 0.0018282400000000 ] - [ -0.0000685300000000, -0.0000137800000000, -0.0001084400000000 ] - [ -0.0000845200000000, 0.0000141500000000, -0.0000934300000000 ] - [ -0.0006240500000000, -0.0023825500000000, 0.0025092500000000 ] - [ -0.0006987800000000, -0.0022090700000000, 0.0023138800000000 ] - [ 0.0006222100000000, 0.0021247100000000, -0.0022687100000000 ] - [ 0.0026787300000000, 0.0054716600000000, -0.0047348000000000 ] - [ 0.0007477400000000, -0.0023903400000000, -0.0023448200000000 ] - [ 0.0007328000000000, -0.0022771800000000, -0.0023372600000000 ] - [ 0.0001400800000000, -0.0002018700000000, -0.0002290100000000 ] - [ 0.0000092900000000, 0.0000172300000000, -0.0000178900000000 ] - [ -0.0037609100000000, 0.0001908400000000, -0.0011795500000000 ] - [ -0.0037015700000000, 0.0000928900000000, -0.0010857100000000 ] - [ 0.0004118800000000, -0.0001728800000000, -0.0001112500000000 ] - [ 0.0000108400000000, 0.0001195300000000, 0.0000971500000000 ] - [ 0.0022867900000000, 0.0013477300000000, 0.0003826600000000 ] - [ 0.0000730400000000, -0.0000263500000000, 0.0001125500000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001282000000000, 0.0001691200000000, 0.0004702000000000 ] - [ -0.0001942000000000, -0.0001952800000000, -0.0001991500000000 ] - [ 0.0000062000000000, 0.0000740800000000, 0.0000925800000000 ] - [ -0.0000106400000000, -0.0000827500000000, 0.0001010900000000 ] - [ -0.0003655700000000, 0.0002233400000000, 0.0002612300000000 ] - [ 0.0002159100000000, -0.0002627500000000, 0.0001019000000000 ] - [ 0.0002458200000000, 0.0006414100000000, -0.0002965900000000 ] - [ -0.0002708500000000, -0.0005886100000000, -0.0003976800000000 ] - [ -0.0000883500000000, 0.0007097000000000, -0.0006091700000000 ] - [ 0.0002123800000000, -0.0005150200000000, -0.0000341000000000 ] - [ 0.0001787600000000, 0.0001749300000000, 0.0001496000000000 ] - [ 0.0001800200000000, 0.0000071300000000, 0.0002625500000000 ] - [ -0.0002090100000000, -0.0001846500000000, -0.0000874600000000 ] - [ -0.0002103200000000, -0.0000168000000000, -0.0002013100000000 ] - [ 0.0000063400000000, 0.0000738600000000, 0.0000924900000000 ] - [ -0.0000106800000000, -0.0000825300000000, 0.0001015700000000 ] - [ 0.0006041300000000, -0.0007077200000000, 0.0003168200000000 ] - [ 0.0002930900000000, 0.0005038100000000, -0.0002795700000000 ] - [ 0.0002708900000000, 0.0006258000000000, -0.0002953500000000 ] - [ -0.0002728000000000, -0.0005884900000000, -0.0004003400000000 ] - [ -0.0007530800000000, 0.0004127500000000, -0.0000877800000000 ] - [ -0.0001724400000000, -0.0000693600000000, -0.0002480400000000 ] - [ 0.0002598000000000, 0.0003581000000000, 0.0008196100000000 ] - [ 0.0001946900000000, -0.0000023400000000, 0.0001505200000000 ] - [ -0.0064741100000000, 0.0072528700000000, 0.0034569300000000 ] - [ -0.0085407800000000, -0.0020039600000000, 0.0070584000000000 ] - [ 0.0091139100000000, 0.0003682500000000, -0.0080248100000000 ] - [ 0.0094196000000000, -0.0003285700000000, -0.0083814600000000 ] - [ -0.0092964200000000, 0.0004249400000000, 0.0088853800000000 ] - [ -0.0091442600000000, -0.0002344700000000, 0.0092252200000000 ] - [ 0.0082804500000000, 0.0007022900000000, -0.0097530200000000 ] - [ 0.0092099200000000, -0.0004944500000000, -0.0090040500000000 ] - [ -0.0095844900000000, -0.0006744100000000, 0.0082182200000000 ] - [ -0.0105143000000000, 0.0005166400000000, 0.0074708500000000 ] - [ 0.0096507900000000, -0.0004166200000000, -0.0079979400000000 ] - [ 0.0094956900000000, 0.0002411900000000, -0.0083412600000000 ] - [ -0.0096783800000000, 0.0005479300000000, 0.0091995900000000 ] - [ -0.0093717400000000, -0.0001440100000000, 0.0088430700000000 ] - [ 0.0121344700000000, 0.0071800000000000, -0.0134734400000000 ] - [ 0.0102554500000000, -0.0018162700000000, -0.0101728200000000 ] - [ 0.0009672200000000, -0.0028650400000000, -0.0016832300000000 ] - [ 0.0007303000000000, -0.0026052000000000, -0.0016664200000000 ] - [ -0.0007153400000000, 0.0020742500000000, 0.0022114700000000 ] - [ -0.0007836200000000, 0.0024042000000000, 0.0022775000000000 ] - [ -0.0138822400000000, -0.0295265500000000, 0.0213700600000000 ] - [ 0.0000499600000000, 0.0007164900000000, -0.0001053400000000 ] - [ 0.0009515800000000, 0.0027976500000000, -0.0018753400000000 ] - [ 0.0009217600000000, 0.0029782800000000, -0.0018493400000000 ] - [ -0.0030857000000000, -0.0002184900000000, -0.0006195700000000 ] - [ -0.0032474400000000, -0.0000240200000000, -0.0008727500000000 ] - [ 0.0034218200000000, -0.0002242400000000, 0.0009390200000000 ] - [ 0.0032460200000000, -0.0000303400000000, 0.0006971100000000 ] - [ -0.0000395200000000, -0.0000962300000000, -0.0000707700000000 ] - [ 0.0001085900000000, 0.0002987700000000, -0.0003192600000000 ] - [ 0.0023869700000000, 0.0001716200000000, -0.0002357400000000 ] - [ 0.0036398100000000, 0.0003219800000000, 0.0011969900000000 ] - [ -0.0008845000000000, -0.0028657100000000, 0.0018367800000000 ] - [ -0.0008270600000000, -0.0026058700000000, 0.0015162300000000 ] - [ -0.0004921700000000, 0.0007216200000000, 0.0014603500000000 ] - [ -0.0013069900000000, 0.0036940200000000, 0.0023336200000000 ] - [ -0.0000942900000000, -0.0000437100000000, -0.0001748500000000 ] - [ -0.0001728600000000, 0.0000381800000000, -0.0001936700000000 ] - [ 0.0025586400000000, 0.0034764900000000, -0.0019062200000000 ] - [ -0.0008669100000000, -0.0022153000000000, 0.0025220200000000 ] - [ 0.0006502100000000, 0.0018727100000000, -0.0020870300000000 ] - [ 0.0008230100000000, 0.0025320900000000, -0.0023390400000000 ] - [ 0.0010363100000000, -0.0026372700000000, -0.0026833900000000 ] - [ 0.0007463300000000, -0.0022909900000000, -0.0023086000000000 ] - [ 0.0000401700000000, -0.0000972600000000, -0.0001788200000000 ] - [ 0.0000397900000000, -0.0000962900000000, -0.0001779800000000 ] - [ -0.0035523900000000, 0.0000932800000000, -0.0010820500000000 ] - [ -0.0036199000000000, 0.0001730800000000, -0.0010565600000000 ] - [ -0.0003815500000000, 0.0034218600000000, 0.0008282600000000 ] - [ -0.0003824100000000, 0.0033587800000000, 0.0008283100000000 ] - [ 0.0020732100000000, 0.0001638400000000, 0.0010273300000000 ] - [ 0.0000140200000000, 0.0002059000000000, 0.0001387600000000 ] - [ 0.0012398100000000, -0.0049025800000000, -0.0020700000000000 ] - [ 0.0004190600000000, -0.0019625100000000, -0.0011863100000000 ] - [ -0.0007638900000000, 0.0023317500000000, 0.0023300200000000 ] - [ -0.0004745600000000, 0.0019876000000000, 0.0019559500000000 ] - [ 0.0000502600000000, 0.0000819300000000, 0.0001049200000000 ] - [ 0.0000507800000000, 0.0000835700000000, 0.0001035000000000 ] - [ 0.0008993300000000, 0.0030486100000000, -0.0020063800000000 ] - [ 0.0008419900000000, 0.0027900900000000, -0.0016853700000000 ] - [ -0.0047300600000000, -0.0000957500000000, -0.0022536900000000 ] - [ -0.0034885000000000, 0.0000460700000000, -0.0008261400000000 ] - [ 0.0035768900000000, -0.0001815400000000, 0.0009418100000000 ] - [ 0.0035091300000000, -0.0001030000000000, 0.0009671200000000 ] - [ 0.0000768900000000, 0.0000912300000000, -0.0001496700000000 ] - [ 0.0000771100000000, 0.0000919600000000, -0.0001498800000000 ] - [ 0.0038835900000000, 0.0002503000000000, 0.0011523200000000 ] - [ 0.0040439600000000, 0.0000565700000000, 0.0014050400000000 ] - [ -0.0007741800000000, -0.0028563500000000, 0.0016460500000000 ] - [ -0.0008050900000000, -0.0026771800000000, 0.0016738200000000 ] - [ -0.0009959300000000, 0.0030487200000000, 0.0018543000000000 ] - [ -0.0007590600000000, 0.0027911700000000, 0.0018377300000000 ] - [ -0.0000939300000000, -0.0000435500000000, -0.0001742600000000 ] - [ -0.0001737100000000, 0.0000380300000000, -0.0001944400000000 ] - [ -0.0008579800000000, -0.0027492700000000, 0.0025544300000000 ] - [ -0.0006873200000000, -0.0020914000000000, 0.0023025600000000 ] - [ 0.0006419000000000, 0.0024038600000000, -0.0021179000000000 ] - [ 0.0040378900000000, 0.0080456200000000, -0.0065096900000000 ] - [ 0.0007945100000000, -0.0025486500000000, -0.0024260100000000 ] - [ 0.0007262600000000, -0.0022190100000000, -0.0023614800000000 ] - [ 0.0002046800000000, -0.0003687200000000, -0.0003552300000000 ] - [ -0.0000165600000000, 0.0000712400000000, 0.0000003600000000 ] - [ -0.0038848700000000, 0.0002448800000000, -0.0013278500000000 ] - [ -0.0037076800000000, 0.0000517100000000, -0.0010838500000000 ] - [ 0.0001737300000000, -0.0004210000000000, -0.0001318900000000 ] - [ -0.0001218900000000, 0.0004210000000000, 0.0003268700000000 ] - [ 0.0020653000000000, 0.0001680600000000, 0.0010241300000000 ] - [ 0.0000136300000000, 0.0002048900000000, 0.0001387800000000 ]- atom: 45 displacement: [ -0.0000774527778068, 0.0000000000000000, 0.0099997000488620 ] forces: - [ -0.0002617400000000, -0.0002321100000000, -0.0009860200000000 ] - [ -0.0001763500000000, -0.0000706900000000, -0.0002385700000000 ] - [ 0.0000023300000000, -0.0000552500000000, -0.0001818900000000 ] - [ -0.0000002800000000, 0.0000549600000000, -0.0001521000000000 ] - [ 0.0008288100000000, -0.0002605900000000, 0.0001989500000000 ] - [ 0.0002227100000000, -0.0000197600000000, 0.0002168600000000 ] - [ -0.0001182900000000, -0.0002910800000000, 0.0007563700000000 ] - [ 0.0001484300000000, 0.0003683700000000, 0.0004582200000000 ] - [ -0.0005877100000000, -0.0005838400000000, -0.0000943000000000 ] - [ -0.0005807700000000, 0.0006502000000000, -0.0001354000000000 ] - [ 0.0001760000000000, 0.0000180300000000, 0.0001163700000000 ] - [ 0.0002055200000000, 0.0001784500000000, 0.0000861600000000 ] - [ -0.0001828500000000, -0.0000137400000000, -0.0002476400000000 ] - [ -0.0002122400000000, -0.0001735600000000, -0.0002179000000000 ] - [ 0.0000020900000000, -0.0000549100000000, -0.0001822000000000 ] - [ -0.0000003400000000, 0.0000551500000000, -0.0001513400000000 ] - [ -0.0001908400000000, 0.0004564600000000, 0.0001952300000000 ] - [ -0.0002099100000000, -0.0007944300000000, 0.0002008100000000 ] - [ -0.0001092500000000, -0.0002960400000000, 0.0007561000000000 ] - [ 0.0001495500000000, 0.0003688900000000, 0.0004559200000000 ] - [ 0.0004432000000000, -0.0000695700000000, -0.0001318400000000 ] - [ -0.0001658400000000, 0.0001733600000000, -0.0001150000000000 ] - [ 0.0001256200000000, -0.0000415700000000, -0.0006548800000000 ] - [ 0.0002121100000000, 0.0001217300000000, 0.0000951700000000 ] - [ -0.0115373900000000, -0.0037734100000000, 0.0146267000000000 ] - [ -0.0099913300000000, 0.0008480300000000, 0.0100739400000000 ] - [ 0.0096781700000000, -0.0003718600000000, -0.0094615500000000 ] - [ 0.0094015600000000, 0.0000692000000000, -0.0090267800000000 ] - [ -0.0095150100000000, -0.0001583600000000, 0.0077677200000000 ] - [ -0.0095831100000000, 0.0003927800000000, 0.0078171100000000 ] - [ 0.0102306400000000, -0.0002927800000000, -0.0073553900000000 ] - [ 0.0096456600000000, 0.0004472700000000, -0.0079283300000000 ] - [ -0.0091502400000000, 0.0002691400000000, 0.0093004800000000 ] - [ -0.0085627200000000, -0.0004755100000000, 0.0098728200000000 ] - [ 0.0092118400000000, 0.0002082100000000, -0.0094164100000000 ] - [ 0.0092762400000000, -0.0003397400000000, -0.0094668600000000 ] - [ -0.0091120700000000, -0.0001894300000000, 0.0077716000000000 ] - [ -0.0093884500000000, 0.0002543200000000, 0.0082075600000000 ] - [ 0.0071026700000000, -0.0038514800000000, -0.0024146700000000 ] - [ 0.0087968000000000, 0.0010374000000000, -0.0071520100000000 ] - [ 0.0009333800000000, -0.0028290200000000, -0.0018969600000000 ] - [ 0.0009820800000000, -0.0030354600000000, -0.0019213900000000 ] - [ -0.0007945000000000, 0.0025452000000000, 0.0026163300000000 ] - [ -0.0007437900000000, 0.0022829700000000, 0.0024030100000000 ] - [ 0.0126205400000000, 0.0214758600000000, -0.0234310700000000 ] - [ 0.0000991900000000, -0.0001051600000000, -0.0002074000000000 ] - [ 0.0006676500000000, 0.0027277300000000, -0.0014987000000000 ] - [ 0.0007860800000000, 0.0026724900000000, -0.0016391300000000 ] - [ -0.0041462600000000, -0.0000303900000000, -0.0013843800000000 ] - [ -0.0039329700000000, -0.0002400700000000, -0.0012218100000000 ] - [ 0.0037600200000000, -0.0000525900000000, 0.0013063700000000 ] - [ 0.0038908300000000, -0.0002472700000000, 0.0013448200000000 ] - [ -0.0000498400000000, -0.0000703500000000, 0.0002934500000000 ] - [ -0.0001378500000000, -0.0003200600000000, 0.0003789400000000 ] - [ 0.0043245200000000, -0.0009541600000000, 0.0025009700000000 ] - [ 0.0034434500000000, 0.0001339600000000, 0.0008264400000000 ] - [ -0.0008434600000000, -0.0027985800000000, 0.0019506300000000 ] - [ -0.0009073400000000, -0.0031158200000000, 0.0020673800000000 ] - [ -0.0022061000000000, 0.0029769600000000, 0.0032238800000000 ] - [ -0.0005357100000000, 0.0019742100000000, 0.0013087800000000 ] - [ 0.0002131900000000, 0.0000276800000000, 0.0003305000000000 ] - [ 0.0002009000000000, -0.0000327600000000, 0.0002521800000000 ] - [ -0.0039379100000000, -0.0076301700000000, 0.0064396800000000 ] - [ -0.0006786600000000, -0.0020197900000000, 0.0020950100000000 ] - [ 0.0010068200000000, 0.0026713900000000, -0.0025966700000000 ] - [ 0.0007342500000000, 0.0022134700000000, -0.0023708400000000 ] - [ 0.0004665100000000, -0.0019989300000000, -0.0019328900000000 ] - [ 0.0007144000000000, -0.0022598900000000, -0.0022522700000000 ] - [ -0.0000912100000000, 0.0001789000000000, 0.0003175000000000 ] - [ -0.0000909300000000, 0.0001784400000000, 0.0003172800000000 ] - [ -0.0035258400000000, 0.0001582400000000, -0.0008915100000000 ] - [ -0.0034767000000000, 0.0001196100000000, -0.0009272900000000 ] - [ 0.0007785900000000, -0.0008402600000000, -0.0018009200000000 ] - [ 0.0007825600000000, -0.0008231800000000, -0.0018070600000000 ] - [ -0.0010488900000000, 0.0002169400000000, -0.0016354700000000 ] - [ -0.0001484400000000, -0.0000970800000000, -0.0002701900000000 ] - [ -0.0005091400000000, -0.0026742300000000, -0.0002663000000000 ] - [ 0.0011873200000000, -0.0036766000000000, -0.0022079300000000 ] - [ -0.0007911700000000, 0.0023560900000000, 0.0023801400000000 ] - [ -0.0010398300000000, 0.0026188600000000, 0.0027007500000000 ] - [ -0.0000065600000000, 0.0001025500000000, -0.0002154900000000 ] - [ -0.0000059400000000, 0.0001048900000000, -0.0002165300000000 ] - [ 0.0008145000000000, 0.0025326800000000, -0.0014500300000000 ] - [ 0.0008778400000000, 0.0028491400000000, -0.0015665000000000 ] - [ -0.0027878700000000, -0.0012517100000000, 0.0005050100000000 ] - [ -0.0036780800000000, -0.0001411800000000, -0.0011951300000000 ] - [ 0.0035946700000000, -0.0001170300000000, 0.0011282100000000 ] - [ 0.0036442800000000, -0.0001563400000000, 0.0010924600000000 ] - [ -0.0001091600000000, -0.0001504200000000, 0.0002355200000000 ] - [ -0.0001092700000000, -0.0001502000000000, 0.0002356000000000 ] - [ 0.0031907200000000, 0.0000345500000000, 0.0008008000000000 ] - [ 0.0029751900000000, 0.0002447300000000, 0.0006373000000000 ] - [ -0.0010549400000000, -0.0029210600000000, 0.0020186900000000 ] - [ -0.0009363700000000, -0.0029764700000000, 0.0018784800000000 ] - [ -0.0007393300000000, 0.0026119600000000, 0.0015940300000000 ] - [ -0.0007890400000000, 0.0028205000000000, 0.0016190100000000 ] - [ 0.0002133500000000, 0.0000277000000000, 0.0003309500000000 ] - [ 0.0001996800000000, -0.0000326900000000, 0.0002511000000000 ] - [ -0.0004983000000000, -0.0019457300000000, 0.0020409200000000 ] - [ -0.0007717500000000, -0.0024037200000000, 0.0022658700000000 ] - [ 0.0008272900000000, 0.0025956700000000, -0.0025426500000000 ] - [ -0.0024585800000000, -0.0030579400000000, 0.0018386400000000 ] - [ 0.0007113900000000, -0.0020722900000000, -0.0020169400000000 ] - [ 0.0007610000000000, -0.0023325600000000, -0.0022291400000000 ] - [ -0.0002331600000000, 0.0003569300000000, 0.0004437800000000 ] - [ -0.0000190500000000, -0.0000003600000000, 0.0000794400000000 ] - [ -0.0032320400000000, 0.0000282600000000, -0.0006763800000000 ] - [ -0.0033608700000000, 0.0002230900000000, -0.0007132400000000 ] - [ -0.0001137400000000, 0.0001334000000000, -0.0000995600000000 ] - [ 0.0000994600000000, -0.0003278000000000, -0.0003183900000000 ] - [ -0.0010374600000000, 0.0002299600000000, -0.0016437300000000 ] - [ -0.0001468700000000, -0.0000979300000000, -0.0002689300000000 ]- atom: 49 displacement: [ 0.0099997743158356, 0.0000000000000000, 0.0000671835720664 ] forces: - [ -0.0001569800000000, -0.0000959700000000, -0.0004335200000000 ] - [ -0.0001688800000000, -0.0000957700000000, -0.0002053200000000 ] - [ -0.0000850500000000, -0.0000000700000000, -0.0002431100000000 ] - [ -0.0000588700000000, -0.0000000600000000, -0.0000743700000000 ] - [ 0.0005069100000000, -0.0000961800000000, -0.0001874500000000 ] - [ 0.0001526800000000, -0.0000961400000000, 0.0001074500000000 ] - [ -0.0006910400000000, -0.0000000300000000, 0.0014768700000000 ] - [ 0.0000507000000000, 0.0000000700000000, 0.0001055800000000 ] - [ -0.0010005700000000, 0.0000959600000000, 0.0002130800000000 ] - [ -0.0002664700000000, 0.0000962600000000, -0.0001427600000000 ] - [ 0.0016558200000000, 0.0000964800000000, -0.0004665700000000 ] - [ 0.0002766800000000, 0.0000958600000000, 0.0002289300000000 ] - [ -0.0002109300000000, -0.0000720900000000, -0.0002902500000000 ] - [ -0.0002110000000000, -0.0001199300000000, -0.0002903100000000 ] - [ 0.0000504300000000, -0.0000324300000000, -0.0000172300000000 ] - [ 0.0000510000000000, 0.0000329000000000, -0.0000169200000000 ] - [ 0.0001323500000000, 0.0000985700000000, 0.0001633500000000 ] - [ 0.0001322100000000, -0.0002909400000000, 0.0001633600000000 ] - [ -0.0000469200000000, -0.0005536900000000, -0.0000871900000000 ] - [ -0.0000462800000000, 0.0005540000000000, -0.0000877900000000 ] - [ 0.0003767700000000, 0.0013063300000000, -0.0000377300000000 ] - [ 0.0003767400000000, -0.0011147300000000, -0.0000374000000000 ] - [ -0.0000092000000000, 0.0002028600000000, 0.0000589300000000 ] - [ -0.0000097300000000, -0.0000110800000000, 0.0000584700000000 ] - [ -0.0128742300000000, -0.0000910200000000, 0.0064473900000000 ] - [ -0.0096300700000000, -0.0000913800000000, 0.0090092600000000 ] - [ 0.0095697500000000, -0.0000916700000000, -0.0090466300000000 ] - [ 0.0095662700000000, -0.0000931800000000, -0.0090393600000000 ] - [ -0.0098728000000000, 0.0000911100000000, 0.0085550700000000 ] - [ -0.0094385400000000, 0.0000924000000000, 0.0085464200000000 ] - [ 0.0456083600000000, 0.0000993000000000, 0.0118340800000000 ] - [ 0.0096763000000000, 0.0000889800000000, -0.0084396100000000 ] - [ -0.0089426600000000, 0.0004096800000000, 0.0085281700000000 ] - [ -0.0089392100000000, -0.0005906900000000, 0.0085282900000000 ] - [ 0.0092559700000000, 0.0000347400000000, -0.0089600400000000 ] - [ 0.0092563600000000, -0.0002174800000000, -0.0089600100000000 ] - [ -0.0084395900000000, 0.0009854500000000, 0.0079380500000000 ] - [ -0.0084383100000000, -0.0008027300000000, 0.0079357800000000 ] - [ 0.0083447400000000, 0.0009984200000000, -0.0071020900000000 ] - [ 0.0083438200000000, -0.0008120600000000, -0.0071020300000000 ] - [ 0.0026035100000000, -0.0048784300000000, -0.0025697000000000 ] - [ 0.0007865400000000, -0.0027818700000000, -0.0017948300000000 ] - [ -0.0006505500000000, 0.0022517300000000, 0.0022049800000000 ] - [ -0.0007498800000000, 0.0023209700000000, 0.0023157200000000 ] - [ 0.0005695800000000, 0.0004809000000000, -0.0005832400000000 ] - [ 0.0002549500000000, 0.0003211500000000, -0.0003727400000000 ] - [ 0.0007747200000000, 0.0027383400000000, -0.0016083300000000 ] - [ 0.0007763000000000, 0.0026856000000000, -0.0016364200000000 ] - [ -0.0512254200000000, -0.0001473600000000, -0.0279574400000000 ] - [ -0.0037305100000000, -0.0001373500000000, -0.0011354400000000 ] - [ 0.0038689300000000, -0.0001380500000000, 0.0011470500000000 ] - [ 0.0036262600000000, -0.0001376400000000, 0.0010364100000000 ] - [ 0.0000443900000000, 0.0000118600000000, 0.0000358000000000 ] - [ -0.0000123300000000, -0.0000553400000000, 0.0000845400000000 ] - [ 0.0055318900000000, 0.0001377700000000, 0.0020620400000000 ] - [ 0.0035172500000000, 0.0001373200000000, 0.0009663600000000 ] - [ -0.0007584900000000, -0.0027674000000000, 0.0016471100000000 ] - [ -0.0008583900000000, -0.0028370500000000, 0.0017580500000000 ] - [ -0.0009190800000000, 0.0030958700000000, 0.0019932900000000 ] - [ -0.0007737500000000, 0.0026428300000000, 0.0016681000000000 ] - [ 0.0000798500000000, -0.0000000400000000, 0.0000714200000000 ] - [ -0.0000138100000000, 0.0000000300000000, 0.0000165700000000 ] - [ -0.0008115000000000, -0.0025803400000000, 0.0025546000000000 ] - [ -0.0006658300000000, -0.0021273400000000, 0.0022287200000000 ] - [ 0.0024964900000000, 0.0043620900000000, -0.0031323900000000 ] - [ 0.0006789700000000, 0.0022669100000000, -0.0023560300000000 ] - [ 0.0006663800000000, -0.0022223800000000, -0.0021661800000000 ] - [ 0.0006677700000000, -0.0021688100000000, -0.0021934800000000 ] - [ 0.0000444200000000, -0.0000118400000000, 0.0000359600000000 ] - [ -0.0000123300000000, 0.0000552300000000, 0.0000841800000000 ] - [ -0.0035300600000000, 0.0001376500000000, -0.0008988600000000 ] - [ -0.0034811200000000, 0.0001379400000000, -0.0009087300000000 ] - [ 0.0005699400000000, -0.0004813900000000, -0.0005836500000000 ] - [ 0.0002550900000000, -0.0003216800000000, -0.0003732800000000 ] - [ 0.0076292600000000, 0.0000002200000000, 0.0063334900000000 ] - [ -0.0000151200000000, -0.0000001500000000, -0.0000321400000000 ] - [ 0.0025218400000000, -0.0044552000000000, -0.0024201900000000 ] - [ 0.0010320300000000, -0.0028944100000000, -0.0019159500000000 ] - [ -0.0011560400000000, 0.0034231500000000, 0.0034440900000000 ] - [ -0.0007642700000000, 0.0022416500000000, 0.0023656000000000 ] - [ -0.0015518400000000, -0.0011799000000000, 0.0007710300000000 ] - [ -0.0000236900000000, 0.0000769000000000, -0.0001186600000000 ] - [ 0.0008350300000000, 0.0027025600000000, -0.0016128200000000 ] - [ 0.0008685300000000, 0.0028245600000000, -0.0016981600000000 ] - [ -0.0030728800000000, -0.0001602000000000, -0.0010097900000000 ] - [ -0.0030721100000000, -0.0001145500000000, -0.0010095600000000 ] - [ 0.0032606300000000, -0.0001055600000000, 0.0008650800000000 ] - [ 0.0032609100000000, -0.0001699000000000, 0.0008653700000000 ] - [ -0.0001417400000000, -0.0001438700000000, 0.0001999800000000 ] - [ -0.0002018700000000, -0.0003204400000000, 0.0003288600000000 ] - [ 0.0035019600000000, 0.0001254900000000, 0.0009693500000000 ] - [ 0.0035014900000000, 0.0001491800000000, 0.0009687200000000 ] - [ -0.0012633800000000, -0.0039374700000000, 0.0028836300000000 ] - [ -0.0008725000000000, -0.0027571400000000, 0.0018075900000000 ] - [ -0.0009233500000000, 0.0028403200000000, 0.0016986200000000 ] - [ -0.0010580400000000, 0.0031578600000000, 0.0019307000000000 ] - [ 0.0001619200000000, -0.0000500900000000, 0.0002495400000000 ] - [ 0.0001622400000000, 0.0000500100000000, 0.0002499700000000 ] - [ -0.0008154300000000, -0.0023250400000000, 0.0022597600000000 ] - [ -0.0009495700000000, -0.0026413900000000, 0.0024913900000000 ] - [ 0.0024127600000000, 0.0039373400000000, -0.0029800200000000 ] - [ 0.0009232700000000, 0.0023776100000000, -0.0024756300000000 ] - [ 0.0007268200000000, -0.0021870800000000, -0.0021709800000000 ] - [ 0.0007604500000000, -0.0023086300000000, -0.0022559900000000 ] - [ -0.0001415700000000, 0.0001434300000000, 0.0001996800000000 ] - [ -0.0002026500000000, 0.0003217500000000, 0.0003299800000000 ] - [ -0.0034642700000000, 0.0001062400000000, -0.0008917200000000 ] - [ -0.0034644100000000, 0.0001693200000000, -0.0008918500000000 ] - [ -0.0015520600000000, 0.0011800500000000, 0.0007708700000000 ] - [ -0.0000240000000000, -0.0000768100000000, -0.0001185100000000 ] - [ -0.0001479900000000, -0.0001138500000000, -0.0003265000000000 ] - [ -0.0001471400000000, 0.0001140600000000, -0.0003258300000000 ]- atom: 49 displacement: [ -0.0099997743158356, 0.0000000000000000, -0.0000671835720664 ] forces: - [ -0.0002316400000000, -0.0000959700000000, 0.0001036800000000 ] - [ -0.0002195200000000, -0.0000958800000000, -0.0001262600000000 ] - [ 0.0000853700000000, -0.0000000600000000, 0.0002444200000000 ] - [ 0.0000592000000000, 0.0000000400000000, 0.0000747200000000 ] - [ -0.0001213300000000, -0.0000962300000000, 0.0005193500000000 ] - [ 0.0002352200000000, -0.0000961800000000, 0.0002245200000000 ] - [ 0.0007039000000000, -0.0000003100000000, -0.0014851200000000 ] - [ -0.0000499900000000, 0.0000000900000000, -0.0001060200000000 ] - [ 0.0006098700000000, 0.0000961400000000, -0.0005477200000000 ] - [ -0.0001229700000000, 0.0000961100000000, -0.0001899500000000 ] - [ -0.0012947600000000, 0.0000956600000000, 0.0008407700000000 ] - [ 0.0001107500000000, 0.0000960200000000, 0.0001034700000000 ] - [ -0.0001773600000000, -0.0001198000000000, -0.0000409100000000 ] - [ -0.0001773000000000, -0.0000720400000000, -0.0000410000000000 ] - [ -0.0000521300000000, 0.0000325100000000, 0.0000175700000000 ] - [ -0.0000515700000000, -0.0000320100000000, 0.0000181800000000 ] - [ 0.0002560600000000, -0.0002917000000000, 0.0001697700000000 ] - [ 0.0002558800000000, 0.0000994500000000, 0.0001697000000000 ] - [ 0.0000435100000000, 0.0005554000000000, 0.0000865100000000 ] - [ 0.0000444800000000, -0.0005552900000000, 0.0000868000000000 ] - [ -0.0007579100000000, -0.0011238100000000, -0.0002950900000000 ] - [ -0.0007582900000000, 0.0013170100000000, -0.0002952900000000 ] - [ 0.0003975100000000, -0.0000113000000000, 0.0002717200000000 ] - [ 0.0003975400000000, 0.0002031400000000, 0.0002714400000000 ] - [ -0.0058930000000000, -0.0000898200000000, 0.0108115400000000 ] - [ -0.0091655300000000, -0.0000921400000000, 0.0082294700000000 ] - [ 0.0092209400000000, -0.0000916500000000, -0.0081847200000000 ] - [ 0.0092229900000000, -0.0000922800000000, -0.0081944200000000 ] - [ -0.0089196200000000, 0.0000901100000000, 0.0086796500000000 ] - [ -0.0093548700000000, 0.0000927500000000, 0.0086892000000000 ] - [ -0.0281247500000000, 0.0000834400000000, -0.0300814000000000 ] - [ 0.0091120700000000, 0.0000896400000000, -0.0087962400000000 ] - [ -0.0098471100000000, -0.0005889600000000, 0.0087036000000000 ] - [ -0.0098433600000000, 0.0004084000000000, 0.0087031800000000 ] - [ 0.0095378800000000, -0.0002176800000000, -0.0082722700000000 ] - [ 0.0095375500000000, 0.0000355700000000, -0.0082721300000000 ] - [ -0.0103488400000000, -0.0008055400000000, 0.0093017500000000 ] - [ -0.0103496700000000, 0.0009896800000000, 0.0093025900000000 ] - [ 0.0104511500000000, -0.0008013600000000, -0.0101222700000000 ] - [ 0.0104501900000000, 0.0009849800000000, -0.0101215800000000 ] - [ -0.0009130600000000, -0.0007479700000000, -0.0009434000000000 ] - [ 0.0009383400000000, -0.0028676000000000, -0.0017148800000000 ] - [ -0.0008564400000000, 0.0023682900000000, 0.0024247400000000 ] - [ -0.0007572800000000, 0.0022967300000000, 0.0023130000000000 ] - [ -0.0005709300000000, -0.0004824300000000, 0.0005839800000000 ] - [ -0.0002528700000000, -0.0003166200000000, 0.0003688400000000 ] - [ 0.0009503500000000, 0.0029132300000000, -0.0019057400000000 ] - [ 0.0009484700000000, 0.0029655800000000, -0.0018777500000000 ] - [ 0.0454936700000000, -0.0001276800000000, 0.0269595000000000 ] - [ -0.0033938700000000, -0.0001373400000000, -0.0008776700000000 ] - [ 0.0032557300000000, -0.0001378600000000, 0.0008672900000000 ] - [ 0.0034992400000000, -0.0001377100000000, 0.0009787700000000 ] - [ -0.0000446700000000, -0.0000117400000000, -0.0000361500000000 ] - [ 0.0000121400000000, 0.0000552400000000, -0.0000840900000000 ] - [ 0.0015812400000000, 0.0001369900000000, -0.0000565500000000 ] - [ 0.0036082500000000, 0.0001373100000000, 0.0010479100000000 ] - [ -0.0009640100000000, -0.0028834000000000, 0.0018661100000000 ] - [ -0.0008659300000000, -0.0028131000000000, 0.0017554200000000 ] - [ -0.0008042600000000, 0.0025524500000000, 0.0015149800000000 ] - [ -0.0009496000000000, 0.0030059400000000, 0.0018412400000000 ] - [ -0.0000792400000000, 0.0000000000000000, -0.0000727000000000 ] - [ 0.0000142200000000, -0.0000000300000000, -0.0000160700000000 ] - [ -0.0006961300000000, -0.0020373000000000, 0.0020757900000000 ] - [ -0.0008413700000000, -0.0024900500000000, 0.0024018900000000 ] - [ -0.0010227000000000, 0.0002323100000000, -0.0015014800000000 ] - [ 0.0008305000000000, 0.0023522400000000, -0.0022758500000000 ] - [ 0.0008421000000000, -0.0023972100000000, -0.0024638900000000 ] - [ 0.0008401800000000, -0.0024492800000000, -0.0024354300000000 ] - [ -0.0000447400000000, 0.0000119700000000, -0.0000357600000000 ] - [ 0.0000124200000000, -0.0000557700000000, -0.0000847100000000 ] - [ -0.0035962100000000, 0.0001376700000000, -0.0011160300000000 ] - [ -0.0036451200000000, 0.0001378700000000, -0.0011056400000000 ] - [ -0.0005703300000000, 0.0004816200000000, 0.0005828700000000 ] - [ -0.0002531400000000, 0.0003168400000000, 0.0003692000000000 ] - [ -0.0076861400000000, -0.0000001900000000, -0.0063812100000000 ] - [ 0.0000166500000000, -0.0000001500000000, 0.0000333200000000 ] - [ -0.0007737400000000, -0.0012205700000000, -0.0010970900000000 ] - [ 0.0006902500000000, -0.0027550700000000, -0.0015942000000000 ] - [ -0.0003614200000000, 0.0011928600000000, 0.0011789300000000 ] - [ -0.0007448700000000, 0.0023784800000000, 0.0022633900000000 ] - [ 0.0015611900000000, 0.0011803400000000, -0.0007627000000000 ] - [ 0.0000234800000000, -0.0000765700000000, 0.0001196300000000 ] - [ 0.0008891700000000, 0.0029481100000000, -0.0019007200000000 ] - [ 0.0008551200000000, 0.0028261800000000, -0.0018154300000000 ] - [ -0.0040515500000000, -0.0001165300000000, -0.0010054900000000 ] - [ -0.0040507400000000, -0.0001582200000000, -0.0010050600000000 ] - [ 0.0038626800000000, -0.0001670700000000, 0.0011458600000000 ] - [ 0.0038629800000000, -0.0001087900000000, 0.0011461000000000 ] - [ 0.0001412100000000, 0.0001429000000000, -0.0002011300000000 ] - [ 0.0002017300000000, 0.0003205900000000, -0.0003294200000000 ] - [ 0.0036235100000000, 0.0001485700000000, 0.0010466800000000 ] - [ 0.0036224800000000, 0.0001261500000000, 0.0010459200000000 ] - [ -0.0004699300000000, -0.0017106900000000, 0.0006234400000000 ] - [ -0.0008531200000000, -0.0028946000000000, 0.0017056000000000 ] - [ -0.0008024000000000, 0.0028107100000000, 0.0018122800000000 ] - [ -0.0006671900000000, 0.0024927100000000, 0.0015803100000000 ] - [ -0.0001641300000000, 0.0000502100000000, -0.0002513900000000 ] - [ -0.0001641600000000, -0.0000502000000000, -0.0002514300000000 ] - [ -0.0006948200000000, -0.0022957700000000, 0.0023732800000000 ] - [ -0.0005589400000000, -0.0019768800000000, 0.0021404900000000 ] - [ -0.0008812500000000, 0.0007058600000000, -0.0016581700000000 ] - [ 0.0005815900000000, 0.0022382700000000, -0.0021538000000000 ] - [ 0.0007812700000000, -0.0024330000000000, -0.0024594000000000 ] - [ 0.0007471700000000, -0.0023105400000000, -0.0023734600000000 ] - [ 0.0001413400000000, -0.0001430000000000, -0.0002012600000000 ] - [ 0.0002018500000000, -0.0003209000000000, -0.0003297000000000 ] - [ -0.0036627600000000, 0.0001692600000000, -0.0011242800000000 ] - [ -0.0036626100000000, 0.0001064200000000, -0.0011242200000000 ] - [ 0.0015615600000000, -0.0011804300000000, -0.0007627700000000 ] - [ 0.0000234800000000, 0.0000762600000000, 0.0001195700000000 ] - [ 0.0001424900000000, 0.0001135800000000, 0.0003238900000000 ] - [ 0.0001430900000000, -0.0001136300000000, 0.0003246600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001938500000000, -0.0000753300000000, -0.0001695800000000 ] - [ -0.0001940900000000, -0.0001151900000000, -0.0001689700000000 ] - [ -0.0000000400000000, 0.0000927800000000, -0.0000003000000000 ] - [ 0.0000000700000000, -0.0000639200000000, -0.0000002900000000 ] - [ 0.0001953300000000, 0.0000681900000000, 0.0001681800000000 ] - [ 0.0001944900000000, -0.0001739700000000, 0.0001691100000000 ] - [ -0.0000007800000000, 0.0004494600000000, 0.0000025700000000 ] - [ -0.0000003100000000, -0.0001408600000000, 0.0000004100000000 ] - [ -0.0001952000000000, 0.0003673800000000, -0.0001675700000000 ] - [ -0.0001940400000000, -0.0000169900000000, -0.0001687300000000 ] - [ 0.0001968500000000, 0.0005638600000000, 0.0001683600000000 ] - [ 0.0001947200000000, -0.0000307600000000, 0.0001687400000000 ] - [ -0.0001926900000000, -0.0000955700000000, -0.0001540300000000 ] - [ -0.0001953900000000, -0.0000957400000000, -0.0001840000000000 ] - [ -0.0000225600000000, -0.0000005700000000, 0.0000306500000000 ] - [ 0.0000230000000000, -0.0000001700000000, -0.0000306400000000 ] - [ 0.0001638800000000, -0.0000957600000000, 0.0002042000000000 ] - [ 0.0002236700000000, -0.0000973700000000, 0.0001336300000000 ] - [ -0.0001029500000000, -0.0000845400000000, -0.0001037600000000 ] - [ 0.0001038300000000, -0.0000818000000000, 0.0001043200000000 ] - [ 0.0000055400000000, 0.0001122200000000, -0.0000005700000000 ] - [ -0.0003947200000000, 0.0001798700000000, -0.0003379500000000 ] - [ 0.0002523800000000, 0.0000748700000000, 0.0002308300000000 ] - [ 0.0001348200000000, 0.0000749200000000, 0.0001069900000000 ] - [ -0.0094047300000000, 0.0001091100000000, 0.0086101700000000 ] - [ -0.0093963700000000, -0.0002889800000000, 0.0086185200000000 ] - [ 0.0093964800000000, 0.0000686800000000, -0.0086179400000000 ] - [ 0.0093957400000000, -0.0002678200000000, -0.0086178500000000 ] - [ -0.0093956200000000, 0.0002944100000000, 0.0086163100000000 ] - [ -0.0093962600000000, -0.0000502200000000, 0.0086166700000000 ] - [ 0.0094607500000000, 0.0059717300000000, -0.0085741200000000 ] - [ 0.0093981000000000, -0.0004944400000000, -0.0086138800000000 ] - [ -0.0096209300000000, -0.0004544500000000, 0.0090213900000000 ] - [ -0.0091723000000000, -0.0004570300000000, 0.0082129600000000 ] - [ 0.0093085500000000, -0.0000859600000000, -0.0086578500000000 ] - [ 0.0094846400000000, -0.0000866500000000, -0.0085775300000000 ] - [ -0.0094953000000000, -0.0000788000000000, 0.0089980400000000 ] - [ -0.0092934100000000, -0.0000794900000000, 0.0082286900000000 ] - [ 0.0095434400000000, -0.0000383200000000, -0.0089045800000000 ] - [ 0.0092453000000000, -0.0000363200000000, -0.0083199400000000 ] - [ -0.0009790500000000, -0.0034025400000000, -0.0030984500000000 ] - [ 0.0008581400000000, -0.0026098700000000, -0.0016735500000000 ] - [ -0.0007174900000000, 0.0022263100000000, 0.0022585600000000 ] - [ -0.0007750100000000, 0.0023669000000000, 0.0023492900000000 ] - [ -0.0000416500000000, -0.0000783800000000, 0.0001057500000000 ] - [ 0.0000509700000000, 0.0001147000000000, -0.0001032900000000 ] - [ 0.0008460300000000, 0.0027767500000000, -0.0017379900000000 ] - [ 0.0008818100000000, 0.0028775500000000, -0.0017921800000000 ] - [ -0.0036428600000000, -0.0073621300000000, -0.0010670900000000 ] - [ -0.0035617400000000, 0.0002096500000000, -0.0010093400000000 ] - [ 0.0035609200000000, -0.0001835400000000, 0.0010086400000000 ] - [ 0.0035608500000000, -0.0001052800000000, 0.0010089300000000 ] - [ -0.0000174800000000, -0.0000432700000000, 0.0000207300000000 ] - [ 0.0000180000000000, 0.0000354200000000, -0.0000174200000000 ] - [ 0.0035657700000000, 0.0001247200000000, 0.0010123300000000 ] - [ 0.0035606700000000, 0.0001589000000000, 0.0010085100000000 ] - [ -0.0008958600000000, -0.0029047700000000, 0.0018163600000000 ] - [ -0.0008385300000000, -0.0027632400000000, 0.0017256000000000 ] - [ -0.0008143200000000, 0.0027588400000000, 0.0017394300000000 ] - [ -0.0008851100000000, 0.0028804900000000, 0.0017806900000000 ] - [ 0.0000001800000000, -0.0000236000000000, 0.0000000300000000 ] - [ 0.0000003400000000, 0.0000206900000000, 0.0000004200000000 ] - [ -0.0007999200000000, -0.0023735800000000, 0.0023372700000000 ] - [ -0.0007280600000000, -0.0022490300000000, 0.0022938800000000 ] - [ 0.0025753700000000, 0.0017378300000000, -0.0009854700000000 ] - [ 0.0007548800000000, 0.0025207100000000, -0.0024015800000000 ] - [ 0.0007677600000000, -0.0023535200000000, -0.0023359400000000 ] - [ 0.0007322400000000, -0.0022524900000000, -0.0022821300000000 ] - [ 0.0000174600000000, -0.0000430900000000, -0.0000198600000000 ] - [ -0.0000178100000000, 0.0000359100000000, 0.0000183000000000 ] - [ -0.0035604800000000, 0.0001174900000000, -0.0010083800000000 ] - [ -0.0035605700000000, 0.0001516400000000, -0.0010083900000000 ] - [ 0.0000453500000000, -0.0000828100000000, -0.0001090600000000 ] - [ -0.0000494500000000, 0.0001131400000000, 0.0001014300000000 ] - [ 0.0000236100000000, -0.0000110700000000, 0.0000201900000000 ] - [ -0.0000007300000000, 0.0000575800000000, -0.0000007400000000 ] - [ 0.0002053900000000, -0.0025386100000000, -0.0016993400000000 ] - [ 0.0009553000000000, -0.0027849000000000, -0.0017849500000000 ] - [ -0.0004824900000000, 0.0027186900000000, 0.0032492300000000 ] - [ -0.0007672800000000, 0.0023550300000000, 0.0021996100000000 ] - [ -0.0008201000000000, 0.0000377700000000, -0.0011145500000000 ] - [ 0.0000681200000000, 0.0001855300000000, -0.0000042700000000 ] - [ 0.0008722800000000, 0.0028139700000000, -0.0017624400000000 ] - [ 0.0008537700000000, 0.0028280100000000, -0.0017573700000000 ] - [ -0.0035390100000000, -0.0000465900000000, -0.0009717000000000 ] - [ -0.0035814900000000, -0.0000459800000000, -0.0010468700000000 ] - [ 0.0035917300000000, -0.0000915600000000, 0.0008400500000000 ] - [ 0.0035284900000000, -0.0000924800000000, 0.0011782700000000 ] - [ -0.0000461100000000, -0.0000866100000000, 0.0000860300000000 ] - [ 0.0000535300000000, 0.0001076400000000, -0.0001085300000000 ] - [ 0.0035500500000000, 0.0002217900000000, 0.0008837900000000 ] - [ 0.0035711900000000, 0.0002216900000000, 0.0011340200000000 ] - [ -0.0011275300000000, -0.0024176700000000, 0.0008391600000000 ] - [ -0.0008469200000000, -0.0027760500000000, 0.0018771200000000 ] - [ -0.0008379100000000, 0.0027919400000000, 0.0017083000000000 ] - [ -0.0008899200000000, 0.0029036400000000, 0.0018271300000000 ] - [ -0.0000884000000000, 0.0000203000000000, -0.0001103500000000 ] - [ 0.0000898600000000, 0.0000204200000000, 0.0001120500000000 ] - [ -0.0007756600000000, -0.0023379300000000, 0.0023665700000000 ] - [ -0.0007244400000000, -0.0022286300000000, 0.0022482200000000 ] - [ 0.0014165200000000, 0.0025949500000000, -0.0023768200000000 ] - [ 0.0006608400000000, 0.0023474000000000, -0.0022912300000000 ] - [ 0.0007418300000000, -0.0023159100000000, -0.0023115100000000 ] - [ 0.0007602800000000, -0.0023028500000000, -0.0023169600000000 ] - [ 0.0000454000000000, -0.0000848100000000, -0.0000844100000000 ] - [ -0.0000544800000000, 0.0001090500000000, 0.0001101000000000 ] - [ -0.0035288400000000, 0.0001370100000000, -0.0009906500000000 ] - [ -0.0035920100000000, 0.0001373800000000, -0.0010268700000000 ] - [ 0.0008118800000000, 0.0000401500000000, 0.0011025000000000 ] - [ -0.0000678300000000, 0.0001842500000000, 0.0000019100000000 ] - [ -0.0000809800000000, 0.0000456400000000, 0.0001168000000000 ] - [ 0.0000807200000000, 0.0000448600000000, -0.0001181700000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001935900000000, -0.0001165900000000, -0.0001687600000000 ] - [ -0.0001938500000000, -0.0000763900000000, -0.0001682600000000 ] - [ -0.0000001200000000, -0.0000928400000000, -0.0000003200000000 ] - [ 0.0000001200000000, 0.0000638700000000, -0.0000003100000000 ] - [ 0.0001949000000000, -0.0002604000000000, 0.0001676000000000 ] - [ 0.0001942300000000, -0.0000183700000000, 0.0001683900000000 ] - [ -0.0000006900000000, -0.0004497700000000, 0.0000025600000000 ] - [ -0.0000003300000000, 0.0001410100000000, 0.0000002800000000 ] - [ -0.0001945800000000, -0.0001752600000000, -0.0001668800000000 ] - [ -0.0001938100000000, 0.0002093100000000, -0.0001680300000000 ] - [ 0.0001962800000000, -0.0003715800000000, 0.0001674700000000 ] - [ 0.0001944100000000, 0.0002226800000000, 0.0001679100000000 ] - [ -0.0001952700000000, -0.0000962500000000, -0.0001831500000000 ] - [ -0.0001924500000000, -0.0000962600000000, -0.0001533800000000 ] - [ 0.0000223700000000, 0.0000007500000000, -0.0000311900000000 ] - [ -0.0000220100000000, 0.0000010400000000, 0.0000311100000000 ] - [ 0.0002236900000000, -0.0000950600000000, 0.0001328800000000 ] - [ 0.0001636000000000, -0.0000964300000000, 0.0002035000000000 ] - [ 0.0001028500000000, 0.0000821600000000, 0.0001042800000000 ] - [ -0.0001021900000000, 0.0000846000000000, -0.0001040900000000 ] - [ -0.0003942900000000, 0.0000174300000000, -0.0003372800000000 ] - [ 0.0000055500000000, 0.0000756700000000, 0.0000000700000000 ] - [ 0.0001350300000000, 0.0001168300000000, 0.0001064900000000 ] - [ 0.0002521100000000, 0.0001169900000000, 0.0002297300000000 ] - [ -0.0094036000000000, -0.0002896200000000, 0.0086111300000000 ] - [ -0.0093963800000000, 0.0001059400000000, 0.0086181900000000 ] - [ 0.0093964900000000, -0.0002515800000000, -0.0086177500000000 ] - [ 0.0093954000000000, 0.0000829000000000, -0.0086173700000000 ] - [ -0.0093951800000000, -0.0001128400000000, 0.0086156600000000 ] - [ -0.0093963100000000, 0.0002356700000000, 0.0086165100000000 ] - [ 0.0094481400000000, -0.0057881900000000, -0.0085808700000000 ] - [ 0.0093977200000000, 0.0006735300000000, -0.0086138800000000 ] - [ -0.0091754700000000, 0.0002755000000000, 0.0082126400000000 ] - [ -0.0096169900000000, 0.0002733600000000, 0.0090207700000000 ] - [ 0.0094846300000000, -0.0000964800000000, -0.0085771400000000 ] - [ 0.0093086500000000, -0.0000966800000000, -0.0086574000000000 ] - [ -0.0092943800000000, 0.0002619700000000, 0.0082295500000000 ] - [ -0.0094956100000000, 0.0002625300000000, 0.0089974300000000 ] - [ 0.0092465200000000, 0.0002212200000000, -0.0083202700000000 ] - [ 0.0095431100000000, 0.0002223600000000, -0.0089041700000000 ] - [ 0.0026823600000000, -0.0022517800000000, -0.0004247300000000 ] - [ 0.0008626000000000, -0.0030363400000000, -0.0018415800000000 ] - [ -0.0007880400000000, 0.0023895700000000, 0.0023757200000000 ] - [ -0.0007298700000000, 0.0022471500000000, 0.0022841800000000 ] - [ 0.0000448100000000, 0.0000819700000000, -0.0001082400000000 ] - [ -0.0000494600000000, -0.0001133100000000, 0.0001015800000000 ] - [ 0.0008759200000000, 0.0028697900000000, -0.0017790600000000 ] - [ 0.0008405600000000, 0.0027690900000000, -0.0017257500000000 ] - [ -0.0036247900000000, 0.0070842200000000, -0.0010552100000000 ] - [ -0.0035620200000000, -0.0004844600000000, -0.0010104400000000 ] - [ 0.0035610700000000, -0.0000922500000000, 0.0010094600000000 ] - [ 0.0035612300000000, -0.0001701200000000, 0.0010098300000000 ] - [ 0.0000174800000000, 0.0000432200000000, -0.0000201300000000 ] - [ -0.0000180600000000, -0.0000362100000000, 0.0000186600000000 ] - [ 0.0035654100000000, 0.0001500700000000, 0.0010126400000000 ] - [ 0.0035610400000000, 0.0001157500000000, 0.0010094900000000 ] - [ -0.0008254800000000, -0.0027421600000000, 0.0017016300000000 ] - [ -0.0008835400000000, -0.0028833800000000, 0.0017926700000000 ] - [ -0.0009077500000000, 0.0028890900000000, 0.0017771400000000 ] - [ -0.0008360000000000, 0.0027647700000000, 0.0017342600000000 ] - [ 0.0000001100000000, 0.0000235900000000, 0.0000000100000000 ] - [ 0.0000004600000000, -0.0000206600000000, 0.0000004100000000 ] - [ -0.0007062300000000, -0.0022435200000000, 0.0023012400000000 ] - [ -0.0007770700000000, -0.0023650800000000, 0.0023424700000000 ] - [ -0.0010888000000000, 0.0028845100000000, -0.0036584000000000 ] - [ 0.0007504700000000, 0.0020951000000000, -0.0022355800000000 ] - [ 0.0007377000000000, -0.0022609400000000, -0.0022970200000000 ] - [ 0.0007734400000000, -0.0023614900000000, -0.0023509800000000 ] - [ -0.0000176600000000, 0.0000436400000000, 0.0000211200000000 ] - [ 0.0000182000000000, -0.0000358500000000, -0.0000180000000000 ] - [ -0.0035608900000000, 0.0001579000000000, -0.0010093600000000 ] - [ -0.0035609000000000, 0.0001240800000000, -0.0010093600000000 ] - [ -0.0000412900000000, 0.0000781300000000, 0.0001051700000000 ] - [ 0.0000508600000000, -0.0001149600000000, -0.0001034400000000 ] - [ 0.0000202300000000, 0.0000111800000000, 0.0000173400000000 ] - [ -0.0000007500000000, -0.0000577900000000, -0.0000007200000000 ] - [ 0.0015250300000000, -0.0031115300000000, -0.0018176800000000 ] - [ 0.0007691900000000, -0.0028640800000000, -0.0017324000000000 ] - [ -0.0010203400000000, 0.0018996900000000, 0.0013948600000000 ] - [ -0.0007386300000000, 0.0022604200000000, 0.0024362800000000 ] - [ 0.0008126900000000, -0.0000399600000000, 0.0011041000000000 ] - [ -0.0000676300000000, -0.0001843800000000, 0.0000020100000000 ] - [ 0.0008500400000000, 0.0028318100000000, -0.0017544300000000 ] - [ 0.0008682400000000, 0.0028188900000000, -0.0017601700000000 ] - [ -0.0035823600000000, -0.0002287300000000, -0.0010479800000000 ] - [ -0.0035388900000000, -0.0002281100000000, -0.0009725600000000 ] - [ 0.0035288600000000, -0.0001831800000000, 0.0011791300000000 ] - [ 0.0035924200000000, -0.0001840900000000, 0.0008410500000000 ] - [ 0.0000453000000000, 0.0000845600000000, -0.0000841100000000 ] - [ -0.0000540000000000, -0.0001083100000000, 0.0001093200000000 ] - [ 0.0035722000000000, 0.0000529900000000, 0.0011355500000000 ] - [ 0.0035498700000000, 0.0000529300000000, 0.0008842700000000 ] - [ -0.0005911300000000, -0.0032327500000000, 0.0026890100000000 ] - [ -0.0008754600000000, -0.0028711400000000, 0.0016430200000000 ] - [ -0.0008836000000000, 0.0028535900000000, 0.0018066600000000 ] - [ -0.0008327200000000, 0.0027449700000000, 0.0016890500000000 ] - [ 0.0000895000000000, -0.0000204300000000, 0.0001116100000000 ] - [ -0.0000883200000000, -0.0000203100000000, -0.0001103700000000 ] - [ -0.0007301900000000, -0.0022770600000000, 0.0022703900000000 ] - [ -0.0007813700000000, -0.0023874500000000, 0.0023884800000000 ] - [ 0.0000974300000000, 0.0020230100000000, -0.0022612300000000 ] - [ 0.0008465700000000, 0.0022684600000000, -0.0023457400000000 ] - [ 0.0007640000000000, -0.0022987100000000, -0.0023218200000000 ] - [ 0.0007455300000000, -0.0023122400000000, -0.0023163400000000 ] - [ -0.0000459700000000, 0.0000862800000000, 0.0000856600000000 ] - [ 0.0000533600000000, -0.0001072900000000, -0.0001082800000000 ] - [ -0.0035924400000000, 0.0001382700000000, -0.0010277400000000 ] - [ -0.0035293800000000, 0.0001385600000000, -0.0009917300000000 ] - [ -0.0008193500000000, -0.0000377500000000, -0.0011131900000000 ] - [ 0.0000680200000000, -0.0001856700000000, -0.0000040200000000 ] - [ 0.0000798400000000, -0.0000448800000000, -0.0001190000000000 ] - [ -0.0000803400000000, -0.0000456200000000, 0.0001176900000000 ]- atom: 49 displacement: [ -0.0000774527778068, 0.0000000000000000, 0.0099997000488620 ] forces: - [ -0.0001392400000000, -0.0000960100000000, -0.0004511200000000 ] - [ -0.0001757500000000, -0.0000958000000000, -0.0002461600000000 ] - [ -0.0001077600000000, -0.0000001500000000, -0.0002539600000000 ] - [ -0.0000566600000000, -0.0000000800000000, -0.0000730000000000 ] - [ 0.0003121300000000, -0.0000962600000000, -0.0002963900000000 ] - [ 0.0001439200000000, -0.0000961200000000, 0.0000704200000000 ] - [ -0.0000282100000000, -0.0000001600000000, 0.0008219100000000 ] - [ 0.0000398400000000, 0.0000000700000000, 0.0000866000000000 ] - [ -0.0004049300000000, 0.0000959100000000, 0.0002115700000000 ] - [ -0.0002145400000000, 0.0000961900000000, -0.0000852600000000 ] - [ 0.0006033700000000, 0.0000962500000000, 0.0000123400000000 ] - [ 0.0002601800000000, 0.0000958700000000, 0.0002538800000000 ] - [ -0.0002116400000000, -0.0000843800000000, -0.0003769800000000 ] - [ -0.0002116000000000, -0.0001076400000000, -0.0003769700000000 ] - [ 0.0000682900000000, 0.0000326500000000, -0.0000719700000000 ] - [ 0.0000688900000000, -0.0000321800000000, -0.0000716800000000 ] - [ 0.0001940800000000, 0.0000665400000000, 0.0000725800000000 ] - [ 0.0001938700000000, -0.0002588600000000, 0.0000725600000000 ] - [ -0.0001042900000000, -0.0003618800000000, 0.0001053300000000 ] - [ -0.0001037000000000, 0.0003622100000000, 0.0001050300000000 ] - [ -0.0000987000000000, 0.0008766300000000, 0.0003803600000000 ] - [ -0.0000987700000000, -0.0006848700000000, 0.0003806900000000 ] - [ 0.0000430400000000, 0.0001966500000000, 0.0001973300000000 ] - [ 0.0000425300000000, -0.0000048800000000, 0.0001968300000000 ] - [ -0.0114458500000000, -0.0000907400000000, 0.0070252100000000 ] - [ -0.0094833600000000, -0.0000915900000000, 0.0087901600000000 ] - [ 0.0094819200000000, -0.0000917600000000, -0.0093423100000000 ] - [ 0.0095590900000000, -0.0000929700000000, -0.0091228600000000 ] - [ -0.0093791800000000, 0.0000908200000000, 0.0083939800000000 ] - [ -0.0093797600000000, 0.0000925400000000, 0.0085483700000000 ] - [ 0.0304954200000000, 0.0000957600000000, 0.0116052300000000 ] - [ 0.0094149600000000, 0.0000893400000000, -0.0081564100000000 ] - [ -0.0088976600000000, 0.0008159300000000, 0.0081773700000000 ] - [ -0.0088947500000000, -0.0009960800000000, 0.0081777300000000 ] - [ 0.0092685400000000, -0.0000500400000000, -0.0090685800000000 ] - [ 0.0092687600000000, -0.0001325500000000, -0.0090684500000000 ] - [ -0.0088054200000000, 0.0010662400000000, 0.0079218900000000 ] - [ -0.0088039900000000, -0.0008832000000000, 0.0079200800000000 ] - [ 0.0090841500000000, 0.0002939600000000, -0.0074932000000000 ] - [ 0.0090830900000000, -0.0001090600000000, -0.0074923700000000 ] - [ 0.0001945900000000, -0.0042186600000000, -0.0043534900000000 ] - [ 0.0008710200000000, -0.0028903800000000, -0.0018806000000000 ] - [ -0.0008573800000000, 0.0022782400000000, 0.0022970400000000 ] - [ -0.0007675900000000, 0.0023404000000000, 0.0023094100000000 ] - [ 0.0002807300000000, 0.0003892000000000, -0.0003665300000000 ] - [ 0.0001145200000000, 0.0001374700000000, -0.0002070800000000 ] - [ 0.0007735900000000, 0.0027028500000000, -0.0015504500000000 ] - [ 0.0007784300000000, 0.0026774300000000, -0.0016002300000000 ] - [ -0.0301836900000000, -0.0001417800000000, -0.0258625900000000 ] - [ -0.0036902600000000, -0.0001373500000000, -0.0011500800000000 ] - [ 0.0037000600000000, -0.0001379700000000, 0.0010451700000000 ] - [ 0.0035917900000000, -0.0001376600000000, 0.0010036500000000 ] - [ -0.0000241000000000, -0.0000702200000000, 0.0001185100000000 ] - [ -0.0000181100000000, -0.0000442400000000, 0.0000822100000000 ] - [ 0.0046015000000000, 0.0001376300000000, 0.0018447900000000 ] - [ 0.0035236500000000, 0.0001373300000000, 0.0010045500000000 ] - [ -0.0009652500000000, -0.0027936400000000, 0.0017391000000000 ] - [ -0.0008762000000000, -0.0028566200000000, 0.0017519300000000 ] - [ -0.0008871400000000, 0.0030016100000000, 0.0019593400000000 ] - [ -0.0008170700000000, 0.0027275000000000, 0.0017358900000000 ] - [ -0.0000090600000000, -0.0000000500000000, 0.0002566200000000 ] - [ -0.0000084700000000, 0.0000000100000000, 0.0000332400000000 ] - [ -0.0007796300000000, -0.0024863600000000, 0.0025209300000000 ] - [ -0.0007091600000000, -0.0022118700000000, 0.0022966900000000 ] - [ 0.0000839700000000, 0.0037009100000000, -0.0049161200000000 ] - [ 0.0007633000000000, 0.0023751200000000, -0.0024416100000000 ] - [ 0.0006652900000000, -0.0021868800000000, -0.0021083300000000 ] - [ 0.0006699600000000, -0.0021606300000000, -0.0021574100000000 ] - [ -0.0000240600000000, 0.0000705100000000, 0.0001186400000000 ] - [ -0.0000180200000000, 0.0000439900000000, 0.0000817400000000 ] - [ -0.0034562800000000, 0.0001376400000000, -0.0008175700000000 ] - [ -0.0034666800000000, 0.0001379200000000, -0.0008910100000000 ] - [ 0.0002811100000000, -0.0003898100000000, -0.0003671800000000 ] - [ 0.0001144800000000, -0.0001376800000000, -0.0002072500000000 ] - [ 0.0048908100000000, 0.0000002300000000, 0.0042163800000000 ] - [ -0.0000247200000000, -0.0000001600000000, -0.0000601200000000 ] - [ 0.0012374400000000, -0.0033258600000000, -0.0023151400000000 ] - [ 0.0009802700000000, -0.0029457500000000, -0.0019322400000000 ] - [ -0.0005387500000000, 0.0037820200000000, 0.0039481600000000 ] - [ -0.0007199800000000, 0.0021926900000000, 0.0022995200000000 ] - [ 0.0002676600000000, -0.0012284900000000, 0.0014888000000000 ] - [ 0.0000523500000000, 0.0001853100000000, -0.0001828800000000 ] - [ 0.0008264600000000, 0.0027144300000000, -0.0015920000000000 ] - [ 0.0008429700000000, 0.0027773900000000, -0.0016492800000000 ] - [ -0.0035690700000000, -0.0001743700000000, -0.0011767500000000 ] - [ -0.0035679700000000, -0.0001003600000000, -0.0011762700000000 ] - [ 0.0034251300000000, -0.0003072000000000, 0.0009904100000000 ] - [ 0.0034254400000000, 0.0000315900000000, 0.0009907300000000 ] - [ -0.0000779200000000, -0.0000717300000000, 0.0002961100000000 ] - [ -0.0001715000000000, -0.0003134000000000, 0.0003310400000000 ] - [ 0.0035258000000000, 0.0000123200000000, 0.0011373300000000 ] - [ 0.0035249900000000, 0.0002621700000000, 0.0011363300000000 ] - [ -0.0006477000000000, -0.0042947100000000, 0.0033857600000000 ] - [ -0.0008283600000000, -0.0027085000000000, 0.0017417600000000 ] - [ -0.0008445100000000, 0.0027102100000000, 0.0018271600000000 ] - [ -0.0010162400000000, 0.0030940300000000, 0.0019696400000000 ] - [ 0.0002195600000000, -0.0000727900000000, 0.0003008900000000 ] - [ 0.0002197800000000, 0.0000727000000000, 0.0003012900000000 ] - [ -0.0007367600000000, -0.0021953400000000, 0.0023880500000000 ] - [ -0.0009079200000000, -0.0025778600000000, 0.0025304600000000 ] - [ 0.0011300300000000, 0.0028098700000000, -0.0028759700000000 ] - [ 0.0008715100000000, 0.0024288200000000, -0.0024920100000000 ] - [ 0.0007184100000000, -0.0021992100000000, -0.0021502700000000 ] - [ 0.0007348800000000, -0.0022615600000000, -0.0022069900000000 ] - [ -0.0000777600000000, 0.0000713800000000, 0.0002957400000000 ] - [ -0.0001721100000000, 0.0003144200000000, 0.0003319300000000 ] - [ -0.0034492700000000, 0.0001199400000000, -0.0008631300000000 ] - [ -0.0034493000000000, 0.0001555500000000, -0.0008632400000000 ] - [ 0.0002661900000000, 0.0012274800000000, 0.0014859000000000 ] - [ 0.0000522000000000, -0.0001855400000000, -0.0001829000000000 ] - [ -0.0002213800000000, 0.0001062800000000, -0.0002382800000000 ] - [ -0.0002208200000000, -0.0001062600000000, -0.0002376300000000 ]- atom: 49 displacement: [ 0.0000774527778068, 0.0000000000000000, -0.0099997000488620 ] forces: - [ -0.0002483000000000, -0.0000959500000000, 0.0001107700000000 ] - [ -0.0002122900000000, -0.0000958700000000, -0.0000939300000000 ] - [ 0.0001066600000000, 0.0000000000000000, 0.0002532000000000 ] - [ 0.0000562600000000, 0.0000001000000000, 0.0000734300000000 ] - [ 0.0000761500000000, -0.0000961800000000, 0.0006347700000000 ] - [ 0.0002442100000000, -0.0000962000000000, 0.0002689400000000 ] - [ 0.0000548000000000, -0.0000001300000000, -0.0008591100000000 ] - [ -0.0000397100000000, 0.0000000400000000, -0.0000866700000000 ] - [ 0.0000158800000000, 0.0000962800000000, -0.0005496900000000 ] - [ -0.0001736000000000, 0.0000961500000000, -0.0002536900000000 ] - [ -0.0002409200000000, 0.0000957700000000, 0.0003674500000000 ] - [ 0.0001285800000000, 0.0000959600000000, 0.0000885000000000 ] - [ -0.0001768800000000, -0.0001076800000000, 0.0000363000000000 ] - [ -0.0001768700000000, -0.0000841700000000, 0.0000362000000000 ] - [ -0.0000678400000000, -0.0000320300000000, 0.0000725000000000 ] - [ -0.0000677700000000, 0.0000320900000000, 0.0000725600000000 ] - [ 0.0001942200000000, -0.0002583600000000, 0.0002669600000000 ] - [ 0.0001942700000000, 0.0000659900000000, 0.0002668500000000 ] - [ 0.0001038900000000, 0.0003613300000000, -0.0001059300000000 ] - [ 0.0001041700000000, -0.0003613700000000, -0.0001057100000000 ] - [ -0.0002888400000000, -0.0006863900000000, -0.0007145000000000 ] - [ -0.0002889700000000, 0.0008792600000000, -0.0007147600000000 ] - [ 0.0003439100000000, -0.0000045800000000, 0.0001454800000000 ] - [ 0.0003441300000000, 0.0001963900000000, 0.0001454600000000 ] - [ -0.0073433300000000, -0.0000912000000000, 0.0102049600000000 ] - [ -0.0093098500000000, -0.0000916800000000, 0.0084387100000000 ] - [ 0.0093109800000000, -0.0000916300000000, -0.0078901600000000 ] - [ 0.0092340600000000, -0.0000914300000000, -0.0081086000000000 ] - [ -0.0094103700000000, 0.0000912100000000, 0.0088355500000000 ] - [ -0.0094126900000000, 0.0000918100000000, 0.0086826000000000 ] - [ -0.0122928300000000, 0.0000870700000000, -0.0290460800000000 ] - [ 0.0093764400000000, 0.0000912100000000, -0.0090712700000000 ] - [ -0.0098991000000000, -0.0009967300000000, 0.0090483700000000 ] - [ -0.0098979500000000, 0.0008130500000000, 0.0090478100000000 ] - [ 0.0095228700000000, -0.0001330800000000, -0.0081618000000000 ] - [ 0.0095227900000000, -0.0000499000000000, -0.0081617700000000 ] - [ -0.0099800100000000, -0.0008755500000000, 0.0093059600000000 ] - [ -0.0099810400000000, 0.0010591700000000, 0.0093068900000000 ] - [ 0.0097094000000000, -0.0001112100000000, -0.0097352300000000 ] - [ 0.0097093000000000, 0.0002946200000000, -0.0097355600000000 ] - [ 0.0015450500000000, -0.0014294700000000, 0.0008470800000000 ] - [ 0.0008548200000000, -0.0027623900000000, -0.0016351700000000 ] - [ -0.0006525800000000, 0.0023429500000000, 0.0023375600000000 ] - [ -0.0007408200000000, 0.0022803900000000, 0.0023249800000000 ] - [ -0.0002805700000000, -0.0003882500000000, 0.0003670600000000 ] - [ -0.0001140700000000, -0.0001369800000000, 0.0002071300000000 ] - [ 0.0009518400000000, 0.0029500300000000, -0.0019666900000000 ] - [ 0.0009465200000000, 0.0029749200000000, -0.0019172900000000 ] - [ 0.0236324300000000, -0.0001306800000000, 0.0239650000000000 ] - [ -0.0034371500000000, -0.0001373000000000, -0.0008704400000000 ] - [ 0.0034270200000000, -0.0001378300000000, 0.0009752000000000 ] - [ 0.0035355400000000, -0.0001377600000000, 0.0010174100000000 ] - [ 0.0000238400000000, 0.0000700100000000, -0.0001176100000000 ] - [ 0.0000182500000000, 0.0000442400000000, -0.0000813800000000 ] - [ 0.0025261000000000, 0.0001370700000000, 0.0001758500000000 ] - [ 0.0036044000000000, 0.0001373800000000, 0.0010171300000000 ] - [ -0.0007607500000000, -0.0028589900000000, 0.0017795500000000 ] - [ -0.0008489900000000, -0.0027963800000000, 0.0017669400000000 ] - [ -0.0008386600000000, 0.0026521300000000, 0.0015577000000000 ] - [ -0.0009080300000000, 0.0029253200000000, 0.0017811400000000 ] - [ 0.0000082100000000, 0.0000000100000000, -0.0002546700000000 ] - [ 0.0000081900000000, -0.0000000300000000, -0.0000327600000000 ] - [ -0.0007301100000000, -0.0021361300000000, 0.0021177000000000 ] - [ -0.0007998200000000, -0.0024094400000000, 0.0023415100000000 ] - [ 0.0014392100000000, 0.0009153500000000, 0.0002888900000000 ] - [ 0.0007464700000000, 0.0022463300000000, -0.0021955700000000 ] - [ 0.0008435100000000, -0.0024340500000000, -0.0025247900000000 ] - [ 0.0008385800000000, -0.0024593200000000, -0.0024754600000000 ] - [ 0.0000238900000000, -0.0000701400000000, -0.0001175400000000 ] - [ 0.0000182300000000, -0.0000443300000000, -0.0000814600000000 ] - [ -0.0036710300000000, 0.0001377300000000, -0.0012016300000000 ] - [ -0.0036610000000000, 0.0001379000000000, -0.0011288500000000 ] - [ -0.0002804000000000, 0.0003880900000000, 0.0003669000000000 ] - [ -0.0001141200000000, 0.0001368700000000, 0.0002072000000000 ] - [ -0.0048886800000000, -0.0000002400000000, -0.0042172000000000 ] - [ 0.0000250000000000, -0.0000000800000000, 0.0000607600000000 ] - [ 0.0004808600000000, -0.0023238000000000, -0.0012032100000000 ] - [ 0.0007449400000000, -0.0027085400000000, -0.0015843800000000 ] - [ -0.0009624000000000, 0.0008641400000000, 0.0007149300000000 ] - [ -0.0007885700000000, 0.0024274900000000, 0.0023346900000000 ] - [ -0.0002828400000000, 0.0012426600000000, -0.0015099800000000 ] - [ -0.0000520000000000, -0.0001847300000000, 0.0001836500000000 ] - [ 0.0008988900000000, 0.0029382900000000, -0.0019253900000000 ] - [ 0.0008822300000000, 0.0028756600000000, -0.0018684800000000 ] - [ -0.0035584100000000, -0.0000994400000000, -0.0008437200000000 ] - [ -0.0035585000000000, -0.0001754800000000, -0.0008438200000000 ] - [ 0.0037009400000000, 0.0000310100000000, 0.0010287100000000 ] - [ 0.0037009300000000, -0.0003067900000000, 0.0010287800000000 ] - [ 0.0000775600000000, 0.0000710900000000, -0.0002939100000000 ] - [ 0.0001702900000000, 0.0003108600000000, -0.0003282700000000 ] - [ 0.0036032400000000, 0.0002629200000000, 0.0008847300000000 ] - [ 0.0036034700000000, 0.0000118500000000, 0.0008850900000000 ] - [ -0.0010696100000000, -0.0013834400000000, 0.0001612300000000 ] - [ -0.0008968300000000, -0.0029436700000000, 0.0017767800000000 ] - [ -0.0008811300000000, 0.0029426200000000, 0.0016903900000000 ] - [ -0.0007097200000000, 0.0025604400000000, 0.0015479700000000 ] - [ -0.0002181200000000, 0.0000719100000000, -0.0002982900000000 ] - [ -0.0002182700000000, -0.0000719300000000, -0.0002984800000000 ] - [ -0.0007728000000000, -0.0024262200000000, 0.0022507000000000 ] - [ -0.0006013800000000, -0.0020445700000000, 0.0021081400000000 ] - [ 0.0003717900000000, 0.0018075200000000, -0.0017634600000000 ] - [ 0.0006368700000000, 0.0021927900000000, -0.0021447000000000 ] - [ 0.0007907500000000, -0.0024224800000000, -0.0024835600000000 ] - [ 0.0007740900000000, -0.0023596300000000, -0.0024264600000000 ] - [ 0.0000776200000000, -0.0000711000000000, -0.0002937200000000 ] - [ 0.0001705300000000, -0.0003114300000000, -0.0003287600000000 ] - [ -0.0036779700000000, 0.0001555300000000, -0.0011565900000000 ] - [ -0.0036781000000000, 0.0001201100000000, -0.0011565800000000 ] - [ -0.0002813100000000, -0.0012415000000000, -0.0015070100000000 ] - [ -0.0000520200000000, 0.0001847400000000, 0.0001837600000000 ] - [ 0.0002203600000000, -0.0001051600000000, 0.0002395500000000 ] - [ 0.0002205200000000, 0.0001051600000000, 0.0002396700000000 ]- atom: 53 displacement: [ 0.0099997743158356, 0.0000000000000000, 0.0000671835720664 ] forces: - [ 0.0002851000000000, 0.0000007900000000, -0.0004196200000000 ] - [ 0.0000571700000000, -0.0002856800000000, -0.0001771800000000 ] - [ 0.0001119100000000, 0.0003376600000000, -0.0001650100000000 ] - [ -0.0000595400000000, -0.0003419400000000, -0.0002320400000000 ] - [ 0.0001546900000000, -0.0000672400000000, 0.0001419800000000 ] - [ 0.0001659300000000, -0.0001298600000000, 0.0002013900000000 ] - [ 0.0000000300000000, 0.0000368200000000, 0.0000538900000000 ] - [ -0.0000027000000000, -0.0000405600000000, 0.0000572400000000 ] - [ -0.0000360600000000, 0.0001742200000000, 0.0001981900000000 ] - [ -0.0001775200000000, 0.0000637500000000, -0.0001434300000000 ] - [ -0.0003043900000000, 0.0002169100000000, 0.0002755700000000 ] - [ 0.0001419600000000, 0.0000376300000000, 0.0001604200000000 ] - [ -0.0002471800000000, -0.0001544900000000, -0.0001903400000000 ] - [ -0.0006929600000000, 0.0000249700000000, -0.0000758300000000 ] - [ 0.0001588900000000, 0.0003120300000000, -0.0001657500000000 ] - [ -0.0000579200000000, -0.0003428100000000, -0.0002322300000000 ] - [ 0.0002112300000000, -0.0001283000000000, 0.0002071200000000 ] - [ 0.0003516600000000, -0.0000182400000000, 0.0005488700000000 ] - [ 0.0000002700000000, 0.0000370100000000, 0.0000539700000000 ] - [ -0.0000024000000000, -0.0000406200000000, 0.0000574000000000 ] - [ -0.0002343100000000, 0.0001252200000000, -0.0002081700000000 ] - [ -0.0002231400000000, 0.0000623900000000, -0.0001488900000000 ] - [ 0.0006710600000000, 0.0001882600000000, -0.0000758500000000 ] - [ 0.0004457400000000, -0.0000932800000000, 0.0001726500000000 ] - [ -0.0092325400000000, 0.0000245000000000, 0.0087723800000000 ] - [ -0.0091728100000000, -0.0001732100000000, 0.0088879200000000 ] - [ 0.0079754000000000, 0.0000769200000000, -0.0095474700000000 ] - [ 0.0090301100000000, -0.0002183200000000, -0.0088187300000000 ] - [ -0.0055582700000000, 0.0029142800000000, 0.0057057300000000 ] - [ -0.0088835900000000, -0.0004117200000000, 0.0079449300000000 ] - [ 0.0091598600000000, 0.0002574100000000, -0.0082291800000000 ] - [ 0.0093535300000000, -0.0000134200000000, -0.0084537100000000 ] - [ -0.0094394800000000, -0.0001963100000000, 0.0087704800000000 ] - [ -0.0096324900000000, 0.0000745200000000, 0.0089947500000000 ] - [ 0.0099051200000000, -0.0005922300000000, -0.0092765900000000 ] - [ 0.0132233900000000, 0.0026552000000000, -0.0114475300000000 ] - [ -0.0108159700000000, 0.0002587300000000, 0.0076838200000000 ] - [ -0.0097636900000000, -0.0000366100000000, 0.0084063900000000 ] - [ 0.0095599300000000, 0.0002077200000000, -0.0084528400000000 ] - [ 0.0096201000000000, 0.0000104800000000, -0.0083368000000000 ] - [ 0.0010223200000000, -0.0030027000000000, -0.0019729900000000 ] - [ 0.0008813400000000, -0.0028381000000000, -0.0017816200000000 ] - [ -0.0002036700000000, 0.0023688500000000, 0.0010871200000000 ] - [ -0.0009510000000000, 0.0027998800000000, 0.0025480900000000 ] - [ -0.0000280900000000, -0.0000399400000000, -0.0000481600000000 ] - [ 0.0000180200000000, 0.0001064400000000, -0.0001355200000000 ] - [ 0.0009924100000000, 0.0027534000000000, -0.0015701300000000 ] - [ 0.0009171200000000, 0.0029263300000000, -0.0017658300000000 ] - [ -0.0035191700000000, -0.0001546100000000, -0.0010355300000000 ] - [ -0.0035755600000000, -0.0001194400000000, -0.0010304400000000 ] - [ 0.0020059800000000, -0.0009651700000000, 0.0012854800000000 ] - [ 0.0035400000000000, -0.0000696800000000, 0.0010634500000000 ] - [ -0.0134202800000000, -0.0137207100000000, 0.0123299500000000 ] - [ -0.0000742600000000, 0.0000490900000000, 0.0000971500000000 ] - [ 0.0034257400000000, 0.0000923100000000, 0.0009358100000000 ] - [ 0.0033668600000000, 0.0001904200000000, 0.0008425000000000 ] - [ 0.0010672100000000, 0.0003425600000000, -0.0006544200000000 ] - [ -0.0009955600000000, -0.0030114500000000, 0.0018124000000000 ] - [ -0.0008692500000000, 0.0027461300000000, 0.0017327900000000 ] - [ -0.0008836400000000, 0.0028589700000000, 0.0017405600000000 ] - [ 0.0023266100000000, 0.0013771800000000, 0.0003834200000000 ] - [ 0.0000715200000000, -0.0000269000000000, 0.0001117300000000 ] - [ -0.0007742900000000, -0.0023238800000000, 0.0023610600000000 ] - [ -0.0007619400000000, -0.0022665800000000, 0.0022673600000000 ] - [ 0.0008625700000000, 0.0023570000000000, -0.0024619800000000 ] - [ 0.0007982300000000, 0.0023947400000000, -0.0023798100000000 ] - [ 0.0008522600000000, -0.0023121900000000, -0.0022486500000000 ] - [ 0.0007911400000000, -0.0023348800000000, -0.0022478500000000 ] - [ -0.0008595100000000, 0.0003706800000000, 0.0007627400000000 ] - [ -0.0008575700000000, 0.0003823100000000, 0.0007601100000000 ] - [ -0.0029992500000000, 0.0000951800000000, -0.0007295100000000 ] - [ -0.0033132300000000, 0.0001873900000000, -0.0008978400000000 ] - [ 0.0000012900000000, -0.0000387200000000, -0.0000891600000000 ] - [ 0.0000012300000000, -0.0000387900000000, -0.0000891400000000 ] - [ -0.0000688600000000, -0.0000137500000000, -0.0001086400000000 ] - [ -0.0000846900000000, 0.0000141000000000, -0.0000936500000000 ] - [ 0.0008568100000000, -0.0029082700000000, -0.0017891600000000 ] - [ 0.0008421900000000, -0.0027951200000000, -0.0017818900000000 ] - [ -0.0007182100000000, 0.0022877400000000, 0.0023926000000000 ] - [ -0.0006565700000000, 0.0023094300000000, 0.0023911500000000 ] - [ 0.0000648500000000, 0.0000759800000000, -0.0001071900000000 ] - [ 0.0000648200000000, 0.0000758300000000, -0.0001069800000000 ] - [ 0.0007315700000000, 0.0026427200000000, -0.0017132100000000 ] - [ 0.0027870400000000, 0.0059905100000000, -0.0041745700000000 ] - [ -0.0037033900000000, -0.0001824600000000, -0.0010892700000000 ] - [ -0.0037622000000000, -0.0000843700000000, -0.0011828900000000 ] - [ 0.0041293700000000, -0.0001801700000000, 0.0012946600000000 ] - [ 0.0038159000000000, -0.0000884900000000, 0.0011277200000000 ] - [ 0.0003301300000000, 0.0000519800000000, -0.0000055000000000 ] - [ 0.0003297000000000, 0.0000505100000000, -0.0000052600000000 ] - [ 0.0035534700000000, 0.0001553100000000, 0.0009951000000000 ] - [ 0.0036102700000000, 0.0001200300000000, 0.0009902400000000 ] - [ -0.0007326500000000, -0.0029002300000000, 0.0019536300000000 ] - [ -0.0008082900000000, -0.0027270900000000, 0.0017587600000000 ] - [ -0.0008448600000000, 0.0028163700000000, 0.0017409800000000 ] - [ -0.0007035500000000, 0.0026518000000000, 0.0015494000000000 ] - [ 0.0022874200000000, 0.0013480500000000, 0.0003829700000000 ] - [ 0.0000730400000000, -0.0000263900000000, 0.0001124700000000 ] - [ -0.0006471700000000, -0.0022654600000000, 0.0021815300000000 ] - [ -0.0007111500000000, -0.0022275800000000, 0.0022635500000000 ] - [ 0.0007476600000000, 0.0023553500000000, -0.0023753000000000 ] - [ 0.0007354000000000, 0.0022986500000000, -0.0022818200000000 ] - [ 0.0013033900000000, -0.0022556500000000, -0.0035399100000000 ] - [ 0.0005593200000000, -0.0018241000000000, -0.0020933500000000 ] - [ 0.0004119500000000, -0.0001727900000000, -0.0001113100000000 ] - [ 0.0000107900000000, 0.0001197900000000, 0.0000973400000000 ] - [ -0.0035886400000000, 0.0002054600000000, -0.0009621600000000 ] - [ -0.0051128200000000, -0.0006809400000000, -0.0007425100000000 ] - [ 0.0001397700000000, -0.0002015000000000, -0.0002284500000000 ] - [ 0.0000096500000000, 0.0000166900000000, -0.0000182800000000 ] - [ -0.0000685900000000, -0.0000137900000000, -0.0001083300000000 ] - [ -0.0000845900000000, 0.0000141200000000, -0.0000935200000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000883400000000, 0.0005177200000000, -0.0006081900000000 ] - [ 0.0002123900000000, -0.0007070500000000, -0.0000335700000000 ] - [ 0.0002461200000000, 0.0006413700000000, -0.0002961200000000 ] - [ -0.0002710900000000, -0.0005889400000000, -0.0003983500000000 ] - [ 0.0001787000000000, -0.0000172000000000, 0.0001491100000000 ] - [ 0.0001802000000000, -0.0001848900000000, 0.0002621700000000 ] - [ 0.0000061700000000, 0.0000739600000000, 0.0000924200000000 ] - [ -0.0000106600000000, -0.0000827100000000, 0.0001008100000000 ] - [ -0.0001285500000000, 0.0003606600000000, 0.0004700100000000 ] - [ -0.0001941000000000, -0.0000031800000000, -0.0001988700000000 ] - [ -0.0003652500000000, 0.0004155200000000, 0.0002610800000000 ] - [ 0.0002159600000000, -0.0000707800000000, 0.0001015800000000 ] - [ -0.0001723800000000, -0.0002615400000000, -0.0002475900000000 ] - [ -0.0007529500000000, 0.0002206900000000, -0.0000871600000000 ] - [ 0.0002711900000000, 0.0006256800000000, -0.0002948200000000 ] - [ -0.0002731100000000, -0.0005887600000000, -0.0004010600000000 ] - [ 0.0001947100000000, -0.0001943500000000, 0.0001502000000000 ] - [ 0.0002595100000000, 0.0001654600000000, 0.0008187300000000 ] - [ 0.0000063000000000, 0.0000737900000000, 0.0000922400000000 ] - [ -0.0000106200000000, -0.0000825500000000, 0.0001013400000000 ] - [ -0.0002102900000000, 0.0001752900000000, -0.0002012200000000 ] - [ -0.0002090200000000, 0.0000075000000000, -0.0000872000000000 ] - [ 0.0002931600000000, 0.0006960700000000, -0.0002792500000000 ] - [ 0.0006043200000000, -0.0005156200000000, 0.0003165900000000 ] - [ -0.0092962400000000, 0.0002419900000000, 0.0088847500000000 ] - [ -0.0091453100000000, -0.0004179700000000, 0.0092247600000000 ] - [ 0.0082807600000000, 0.0005196300000000, -0.0097523300000000 ] - [ 0.0092097300000000, -0.0006773500000000, -0.0090039200000000 ] - [ -0.0064818500000000, 0.0074268300000000, 0.0034680800000000 ] - [ -0.0085403900000000, -0.0018211100000000, 0.0070576600000000 ] - [ 0.0091145000000000, 0.0005499300000000, -0.0080261900000000 ] - [ 0.0094195300000000, -0.0001452300000000, -0.0083818100000000 ] - [ -0.0093722900000000, -0.0003267800000000, 0.0088428000000000 ] - [ -0.0096775000000000, 0.0003631500000000, 0.0091981900000000 ] - [ 0.0102559600000000, -0.0019999800000000, -0.0101736600000000 ] - [ 0.0121269600000000, 0.0069875700000000, -0.0134622500000000 ] - [ -0.0105144600000000, 0.0007003400000000, 0.0074714500000000 ] - [ -0.0095843800000000, -0.0004912900000000, 0.0082181300000000 ] - [ 0.0094960100000000, 0.0004246300000000, -0.0083420000000000 ] - [ 0.0096498000000000, -0.0002335700000000, -0.0079981400000000 ] - [ 0.0011433200000000, -0.0031514900000000, -0.0021240700000000 ] - [ 0.0008541100000000, -0.0028062800000000, -0.0017503900000000 ] - [ -0.0003824300000000, 0.0002043600000000, 0.0020175900000000 ] - [ -0.0011985100000000, 0.0031775600000000, 0.0028947500000000 ] - [ -0.0000394600000000, -0.0000961500000000, -0.0000705800000000 ] - [ 0.0001086900000000, 0.0002986600000000, -0.0003193300000000 ] - [ 0.0007581900000000, 0.0023878700000000, -0.0015292000000000 ] - [ 0.0009310200000000, 0.0030480200000000, -0.0017808900000000 ] - [ -0.0035521300000000, -0.0001816900000000, -0.0010826700000000 ] - [ -0.0036192000000000, -0.0001022400000000, -0.0010571000000000 ] - [ 0.0023862500000000, -0.0001034500000000, -0.0002341100000000 ] - [ 0.0036390900000000, 0.0000469100000000, 0.0011977300000000 ] - [ -0.0138657000000000, -0.0295087800000000, 0.0213348200000000 ] - [ 0.0000498700000000, 0.0007169100000000, -0.0001052600000000 ] - [ 0.0034215800000000, 0.0000508800000000, 0.0009397600000000 ] - [ 0.0032468100000000, 0.0002445800000000, 0.0006984800000000 ] - [ 0.0024493900000000, 0.0029616100000000, -0.0024563300000000 ] - [ -0.0009748100000000, -0.0027298400000000, 0.0019640100000000 ] - [ -0.0008236400000000, 0.0025902900000000, 0.0016536900000000 ] - [ -0.0008914700000000, 0.0029197100000000, 0.0017194900000000 ] - [ 0.0020730700000000, 0.0001637500000000, 0.0010268200000000 ] - [ 0.0000137400000000, 0.0002061100000000, 0.0001386600000000 ] - [ -0.0007760700000000, -0.0023492800000000, 0.0023973600000000 ] - [ -0.0007185400000000, -0.0020894600000000, 0.0020762400000000 ] - [ 0.0008429700000000, 0.0022811300000000, -0.0024357200000000 ] - [ 0.0008130900000000, 0.0024613600000000, -0.0024093600000000 ] - [ 0.0008586400000000, -0.0023486900000000, -0.0022435800000000 ] - [ 0.0006218800000000, -0.0020890900000000, -0.0022267300000000 ] - [ -0.0003815300000000, 0.0034217900000000, 0.0008280900000000 ] - [ -0.0003823300000000, 0.0033588500000000, 0.0008281400000000 ] - [ -0.0030856000000000, 0.0000562700000000, -0.0006205500000000 ] - [ -0.0032470200000000, 0.0002512900000000, -0.0008735300000000 ] - [ 0.0000401900000000, -0.0000970700000000, -0.0001787700000000 ] - [ 0.0000397800000000, -0.0000962800000000, -0.0001779300000000 ] - [ -0.0000943400000000, -0.0000436800000000, -0.0001747300000000 ] - [ -0.0001724100000000, 0.0000381000000000, -0.0001933700000000 ] - [ 0.0009020600000000, -0.0030638800000000, -0.0018677000000000 ] - [ 0.0008340300000000, -0.0027341000000000, -0.0018031800000000 ] - [ -0.0008871100000000, 0.0025317700000000, 0.0024144300000000 ] - [ -0.0006504100000000, 0.0022744100000000, 0.0023976500000000 ] - [ 0.0000768500000000, 0.0000913100000000, -0.0001495200000000 ] - [ 0.0000770900000000, 0.0000919300000000, -0.0001497500000000 ] - [ 0.0007498900000000, 0.0029201100000000, -0.0015595200000000 ] - [ 0.0041443600000000, 0.0085618500000000, -0.0059438500000000 ] - [ -0.0037071000000000, -0.0002236500000000, -0.0010844200000000 ] - [ -0.0038836700000000, -0.0000303900000000, -0.0013280800000000 ] - [ 0.0040431900000000, -0.0002187800000000, 0.0014053900000000 ] - [ 0.0038835400000000, -0.0000249500000000, 0.0011530700000000 ] - [ 0.0000503300000000, 0.0000818700000000, 0.0001049700000000 ] - [ 0.0000507800000000, 0.0000836200000000, 0.0001035100000000 ] - [ 0.0035091100000000, 0.0001722800000000, 0.0009679400000000 ] - [ 0.0035768100000000, 0.0000935400000000, 0.0009427200000000 ] - [ -0.0009657500000000, -0.0032652600000000, 0.0019961400000000 ] - [ -0.0007949700000000, -0.0026061100000000, 0.0017444200000000 ] - [ -0.0008719300000000, 0.0028475000000000, 0.0017718700000000 ] - [ -0.0005834200000000, 0.0025044400000000, 0.0013991600000000 ] - [ 0.0020652600000000, 0.0001679300000000, 0.0010236300000000 ] - [ 0.0000135100000000, 0.0002048900000000, 0.0001387400000000 ] - [ -0.0006655500000000, -0.0023396600000000, 0.0022059800000000 ] - [ -0.0006966700000000, -0.0021614300000000, 0.0022343100000000 ] - [ 0.0007905700000000, 0.0025321800000000, -0.0025668900000000 ] - [ 0.0007334300000000, 0.0022733500000000, -0.0022449600000000 ] - [ 0.0011322900000000, -0.0043865400000000, -0.0026329600000000 ] - [ 0.0003105500000000, -0.0014463600000000, -0.0017456000000000 ] - [ 0.0001737300000000, -0.0004210900000000, -0.0001320400000000 ] - [ -0.0001219000000000, 0.0004210700000000, 0.0003269400000000 ] - [ -0.0034884800000000, 0.0003212300000000, -0.0008266500000000 ] - [ -0.0047303300000000, 0.0001795700000000, -0.0022534000000000 ] - [ 0.0002040500000000, -0.0003676800000000, -0.0003542200000000 ] - [ -0.0000165000000000, 0.0000711300000000, 0.0000003200000000 ] - [ -0.0000940400000000, -0.0000435700000000, -0.0001741700000000 ] - [ -0.0001733700000000, 0.0000379900000000, -0.0001941600000000 ]- atom: 53 displacement: [ -0.0000774527778068, 0.0000000000000000, 0.0099997000488620 ] forces: - [ -0.0005874200000000, -0.0007758400000000, -0.0000933800000000 ] - [ -0.0005811000000000, 0.0004581400000000, -0.0001352600000000 ] - [ -0.0001182400000000, -0.0002907800000000, 0.0007559600000000 ] - [ 0.0001490400000000, 0.0003685900000000, 0.0004591400000000 ] - [ 0.0001757300000000, -0.0001741800000000, 0.0001162000000000 ] - [ 0.0002056400000000, -0.0000137100000000, 0.0000858000000000 ] - [ 0.0000022700000000, -0.0000552000000000, -0.0001815200000000 ] - [ -0.0000007000000000, 0.0000549800000000, -0.0001520900000000 ] - [ -0.0002616500000000, -0.0000394700000000, -0.0009853800000000 ] - [ -0.0001762300000000, 0.0001211700000000, -0.0002382200000000 ] - [ 0.0008287800000000, -0.0000685200000000, 0.0001984900000000 ] - [ 0.0002225200000000, 0.0001723400000000, 0.0002165900000000 ] - [ -0.0001657700000000, -0.0000188100000000, -0.0001144800000000 ] - [ 0.0004428200000000, -0.0002618600000000, -0.0001314600000000 ] - [ -0.0001093400000000, -0.0002959600000000, 0.0007558200000000 ] - [ 0.0001495800000000, 0.0003696800000000, 0.0004572000000000 ] - [ 0.0002122200000000, -0.0000704200000000, 0.0000950300000000 ] - [ 0.0001256200000000, -0.0002330800000000, -0.0006548700000000 ] - [ 0.0000021700000000, -0.0000546000000000, -0.0001819700000000 ] - [ -0.0000002200000000, 0.0000546700000000, -0.0001517200000000 ] - [ -0.0002122200000000, 0.0000186200000000, -0.0002177600000000 ] - [ -0.0001829600000000, 0.0001783700000000, -0.0002475900000000 ] - [ -0.0002095300000000, -0.0006023000000000, 0.0002011600000000 ] - [ -0.0001911300000000, 0.0006484700000000, 0.0001946000000000 ] - [ -0.0095157600000000, -0.0003389200000000, 0.0077695300000000 ] - [ -0.0095823200000000, 0.0002087200000000, 0.0078178900000000 ] - [ 0.0102307300000000, -0.0004764800000000, -0.0073555900000000 ] - [ 0.0096454900000000, 0.0002650800000000, -0.0079290700000000 ] - [ -0.0115283000000000, -0.0035765300000000, 0.0146166400000000 ] - [ -0.0099917500000000, 0.0010320500000000, 0.0100748000000000 ] - [ 0.0096770000000000, -0.0001869800000000, -0.0094610000000000 ] - [ 0.0094022700000000, 0.0002509000000000, -0.0090260700000000 ] - [ -0.0093907300000000, 0.0000710700000000, 0.0082092100000000 ] - [ -0.0091112600000000, -0.0003691300000000, 0.0077731800000000 ] - [ 0.0087970800000000, 0.0008538400000000, -0.0071523700000000 ] - [ 0.0071115400000000, -0.0040190500000000, -0.0024246900000000 ] - [ -0.0085644700000000, -0.0002945100000000, 0.0098722000000000 ] - [ -0.0091475200000000, 0.0004519000000000, 0.0092995300000000 ] - [ 0.0092759600000000, -0.0001554500000000, -0.0094660000000000 ] - [ 0.0092118200000000, 0.0003919600000000, -0.0094151900000000 ] - [ 0.0005764700000000, -0.0025164900000000, -0.0013737000000000 ] - [ 0.0008232300000000, -0.0027765100000000, -0.0016916400000000 ] - [ -0.0020947500000000, 0.0024634900000000, 0.0037793300000000 ] - [ -0.0004280800000000, 0.0014588500000000, 0.0018664600000000 ] - [ -0.0000498300000000, -0.0000704300000000, 0.0002935100000000 ] - [ -0.0001376600000000, -0.0003196600000000, 0.0003783300000000 ] - [ 0.0011159000000000, 0.0031884800000000, -0.0020363800000000 ] - [ 0.0008428700000000, 0.0027298500000000, -0.0018106500000000 ] - [ -0.0035272100000000, -0.0001169400000000, -0.0008894200000000 ] - [ -0.0034782400000000, -0.0001555500000000, -0.0009254500000000 ] - [ 0.0043258300000000, -0.0012280400000000, 0.0024960900000000 ] - [ 0.0034448600000000, -0.0001408700000000, 0.0008244900000000 ] - [ 0.0125916100000000, 0.0214400800000000, -0.0233882400000000 ] - [ 0.0000991400000000, -0.0001056200000000, -0.0002071000000000 ] - [ 0.0037617600000000, 0.0002227300000000, 0.0013048300000000 ] - [ 0.0038918600000000, 0.0000279900000000, 0.0013424300000000 ] - [ -0.0040455300000000, -0.0081479400000000, 0.0058711400000000 ] - [ -0.0007874400000000, -0.0025361300000000, 0.0015342500000000 ] - [ -0.0009028100000000, 0.0030608200000000, 0.0020548000000000 ] - [ -0.0008528800000000, 0.0027997500000000, 0.0018426900000000 ] - [ -0.0010484900000000, 0.0002169700000000, -0.0016349800000000 ] - [ -0.0001480400000000, -0.0000969400000000, -0.0002698700000000 ] - [ -0.0007361300000000, -0.0022836300000000, 0.0025092900000000 ] - [ -0.0007999800000000, -0.0026008500000000, 0.0026256800000000 ] - [ 0.0005598600000000, 0.0022120500000000, -0.0020561900000000 ] - [ 0.0006788600000000, 0.0021577200000000, -0.0021971300000000 ] - [ 0.0008259900000000, -0.0023139200000000, -0.0024549700000000 ] - [ 0.0008747400000000, -0.0025201000000000, -0.0024795100000000 ] - [ 0.0007780600000000, -0.0008395600000000, -0.0017999300000000 ] - [ 0.0007825100000000, -0.0008230000000000, -0.0018066300000000 ] - [ -0.0041474400000000, 0.0002448000000000, -0.0013826500000000 ] - [ -0.0039350800000000, 0.0000352400000000, -0.0012202200000000 ] - [ -0.0000904900000000, 0.0001778300000000, 0.0003164100000000 ] - [ -0.0000907500000000, 0.0001779600000000, 0.0003168400000000 ] - [ 0.0002132700000000, 0.0000277600000000, 0.0003303700000000 ] - [ 0.0002001700000000, -0.0000328400000000, 0.0002515600000000 ] - [ 0.0008203700000000, -0.0025891700000000, -0.0014569100000000 ] - [ 0.0008700800000000, -0.0028496000000000, -0.0016693600000000 ] - [ -0.0006321400000000, 0.0020970700000000, 0.0021524300000000 ] - [ -0.0006814300000000, 0.0023053800000000, 0.0021774900000000 ] - [ -0.0001089800000000, -0.0001498300000000, 0.0002350100000000 ] - [ -0.0001091600000000, -0.0001503000000000, 0.0002356000000000 ] - [ 0.0009363300000000, 0.0031120600000000, -0.0019822700000000 ] - [ -0.0023484900000000, -0.0025424400000000, 0.0023905600000000 ] - [ -0.0033627300000000, -0.0000521600000000, -0.0007112100000000 ] - [ -0.0032338800000000, -0.0002465600000000, -0.0006747600000000 ] - [ 0.0029772900000000, -0.0000300100000000, 0.0006354900000000 ] - [ 0.0031915900000000, -0.0002408300000000, 0.0007983300000000 ] - [ -0.0000068400000000, 0.0001019800000000, -0.0002150800000000 ] - [ -0.0000061300000000, 0.0001049500000000, -0.0002165300000000 ] - [ 0.0036463200000000, 0.0001191500000000, 0.0010908200000000 ] - [ 0.0035963400000000, 0.0001580700000000, 0.0011261500000000 ] - [ -0.0006067900000000, -0.0024616800000000, 0.0014801700000000 ] - [ -0.0008811900000000, -0.0029209400000000, 0.0017058400000000 ] - [ -0.0008998500000000, 0.0028724900000000, 0.0018196700000000 ] - [ -0.0011478100000000, 0.0031344000000000, 0.0021389200000000 ] - [ -0.0010364700000000, 0.0002299700000000, -0.0016428300000000 ] - [ -0.0001468500000000, -0.0000979100000000, -0.0002690800000000 ] - [ -0.0009482000000000, -0.0024066800000000, 0.0025776300000000 ] - [ -0.0008284700000000, -0.0024606200000000, 0.0024360400000000 ] - [ 0.0007068700000000, 0.0020176000000000, -0.0020082900000000 ] - [ 0.0007702200000000, 0.0023335900000000, -0.0021237900000000 ] - [ -0.0006121500000000, -0.0021582100000000, -0.0008277800000000 ] - [ 0.0010796800000000, -0.0031611900000000, -0.0027658500000000 ] - [ -0.0001136500000000, 0.0001335200000000, -0.0000992600000000 ] - [ 0.0000991100000000, -0.0003272500000000, -0.0003180700000000 ] - [ -0.0036802100000000, 0.0001340200000000, -0.0011933900000000 ] - [ -0.0027894300000000, -0.0009749400000000, 0.0005041600000000 ] - [ -0.0002324600000000, 0.0003557200000000, 0.0004425200000000 ] - [ -0.0000187600000000, -0.0000008900000000, 0.0000791500000000 ] - [ 0.0002127600000000, 0.0000277400000000, 0.0003304000000000 ] - [ 0.0001993200000000, -0.0000326400000000, 0.0002509100000000 ]- atom: 61 displacement: [ 0.0099997743158356, 0.0000000000000000, 0.0000671835720664 ] forces: - [ 0.0003664500000000, -0.0000959400000000, 0.0003606700000000 ] - [ -0.0000738200000000, -0.0000957100000000, -0.0001261200000000 ] - [ -0.0013137300000000, -0.0000003100000000, 0.0008692900000000 ] - [ -0.0001541600000000, -0.0000000600000000, -0.0000488200000000 ] - [ 0.0004823900000000, -0.0000961000000000, -0.0005783900000000 ] - [ 0.0002351000000000, -0.0000961500000000, 0.0001227100000000 ] - [ -0.0001070100000000, -0.0000001500000000, -0.0002053200000000 ] - [ -0.0000790500000000, 0.0000000700000000, -0.0000586100000000 ] - [ 0.0000902400000000, 0.0000960400000000, -0.0009138000000000 ] - [ -0.0001538600000000, 0.0000961800000000, -0.0002139500000000 ] - [ 0.0007762500000000, 0.0000961400000000, 0.0006696000000000 ] - [ 0.0003153400000000, 0.0000960000000000, 0.0002094900000000 ] - [ -0.0004733200000000, -0.0008204500000000, -0.0002806600000000 ] - [ -0.0004731800000000, 0.0006288000000000, -0.0002806900000000 ] - [ 0.0007614400000000, -0.0000082700000000, 0.0003916500000000 ] - [ 0.0007620300000000, 0.0000093200000000, 0.0003921300000000 ] - [ 0.0001233800000000, -0.0001587000000000, 0.0001678800000000 ] - [ 0.0001231800000000, -0.0000337400000000, 0.0001677200000000 ] - [ 0.0000855500000000, 0.0000003200000000, -0.0000921300000000 ] - [ 0.0000863800000000, -0.0000001000000000, -0.0000922400000000 ] - [ -0.0002642200000000, 0.0000337700000000, -0.0001685600000000 ] - [ -0.0002644100000000, 0.0001586300000000, -0.0001686600000000 ] - [ -0.0000865100000000, -0.0006250400000000, 0.0000550600000000 ] - [ -0.0000868600000000, 0.0008170400000000, 0.0000546800000000 ] - [ -0.0091988600000000, -0.0000901900000000, 0.0081927400000000 ] - [ -0.0091824400000000, -0.0000914900000000, 0.0083881900000000 ] - [ 0.0181750700000000, -0.0000922000000000, -0.0025626900000000 ] - [ 0.0094543300000000, -0.0000925400000000, -0.0083702500000000 ] - [ -0.0010491000000000, 0.0000901700000000, 0.0142601100000000 ] - [ -0.0093417400000000, 0.0000926900000000, 0.0088646400000000 ] - [ 0.0095937600000000, 0.0000919100000000, -0.0090459300000000 ] - [ 0.0096111100000000, 0.0000896900000000, -0.0088478600000000 ] - [ -0.0094519700000000, -0.0004992300000000, 0.0079623800000000 ] - [ -0.0094479200000000, 0.0003183300000000, 0.0079615200000000 ] - [ 0.0083675100000000, 0.0007994600000000, -0.0069626200000000 ] - [ 0.0083680400000000, -0.0009821200000000, -0.0069630400000000 ] - [ -0.0104174000000000, 0.0009868900000000, 0.0102730900000000 ] - [ -0.0104167500000000, -0.0008033100000000, 0.0102719100000000 ] - [ 0.0093382600000000, -0.0003127700000000, -0.0092701900000000 ] - [ 0.0093382000000000, 0.0004978200000000, -0.0092704400000000 ] - [ 0.0006939300000000, -0.0027055700000000, -0.0016507500000000 ] - [ 0.0007853500000000, -0.0027328300000000, -0.0016870300000000 ] - [ -0.0019321400000000, 0.0036660800000000, 0.0032361200000000 ] - [ -0.0007631700000000, 0.0021598200000000, 0.0022478900000000 ] - [ -0.0000704600000000, -0.0000949600000000, 0.0002148000000000 ] - [ -0.0000860100000000, -0.0001735200000000, 0.0002002400000000 ] - [ -0.0003462200000000, 0.0014531300000000, -0.0008450800000000 ] - [ 0.0008498300000000, 0.0029694800000000, -0.0018267000000000 ] - [ -0.0034803800000000, -0.0001373700000000, -0.0010138900000000 ] - [ -0.0035738400000000, -0.0001374100000000, -0.0010164300000000 ] - [ 0.0111824700000000, -0.0001395300000000, 0.0059583300000000 ] - [ 0.0035460700000000, -0.0001376900000000, 0.0009835200000000 ] - [ 0.0023005700000000, 0.0020632000000000, -0.0010346600000000 ] - [ 0.0000752400000000, 0.0000148700000000, -0.0001494400000000 ] - [ 0.0036415400000000, 0.0001374100000000, 0.0010015900000000 ] - [ 0.0035478100000000, 0.0001373100000000, 0.0010003200000000 ] - [ -0.0020389000000000, -0.0041821100000000, 0.0026769800000000 ] - [ -0.0008718200000000, -0.0026762500000000, 0.0016901700000000 ] - [ -0.0010280400000000, 0.0029409500000000, 0.0018608700000000 ] - [ -0.0009362400000000, 0.0029131900000000, 0.0018252800000000 ] - [ -0.0372566900000000, 0.0000051400000000, -0.0252399500000000 ] - [ -0.0001857200000000, -0.0000000400000000, -0.0001575500000000 ] - [ -0.0009203300000000, -0.0024257300000000, 0.0024219100000000 ] - [ -0.0008282200000000, -0.0023976700000000, 0.0023860400000000 ] - [ 0.0005853300000000, 0.0021892800000000, -0.0022110100000000 ] - [ 0.0006775500000000, 0.0022175000000000, -0.0022479300000000 ] - [ -0.0004556100000000, -0.0009375900000000, -0.0014021500000000 ] - [ 0.0007415000000000, -0.0024533400000000, -0.0023841000000000 ] - [ 0.0023006000000000, -0.0020630900000000, -0.0010347200000000 ] - [ 0.0000753900000000, -0.0000153500000000, -0.0001498600000000 ] - [ 0.0041522700000000, 0.0001360500000000, 0.0039972900000000 ] - [ -0.0035765900000000, 0.0001378600000000, -0.0010341600000000 ] - [ -0.0000699400000000, 0.0000943700000000, 0.0002140900000000 ] - [ -0.0000858800000000, 0.0001729600000000, 0.0001998600000000 ] - [ -0.0000041700000000, 0.0000000500000000, 0.0001707900000000 ] - [ -0.0000838700000000, -0.0000001600000000, -0.0000256500000000 ] - [ 0.0007712700000000, -0.0024437500000000, -0.0014066000000000 ] - [ 0.0009085300000000, -0.0028792000000000, -0.0017048300000000 ] - [ -0.0003261800000000, 0.0019309200000000, 0.0019456800000000 ] - [ -0.0004199900000000, 0.0018695600000000, 0.0019279900000000 ] - [ -0.0000710800000000, -0.0000954400000000, 0.0002153300000000 ] - [ -0.0000868300000000, -0.0001748700000000, 0.0002015200000000 ] - [ 0.0012905800000000, 0.0032016400000000, -0.0021298900000000 ] - [ 0.0011939600000000, 0.0032604600000000, -0.0021451400000000 ] - [ -0.0033962500000000, -0.0000476900000000, -0.0007855300000000 ] - [ -0.0033959300000000, -0.0002269700000000, -0.0007855100000000 ] - [ 0.0034137400000000, -0.0002169200000000, 0.0007846200000000 ] - [ 0.0034137900000000, -0.0000589300000000, 0.0007848900000000 ] - [ 0.0023323900000000, 0.0020881600000000, -0.0010362900000000 ] - [ 0.0000728500000000, 0.0000140600000000, -0.0001484900000000 ] - [ 0.0037246900000000, 0.0002269300000000, 0.0012303700000000 ] - [ 0.0037239600000000, 0.0000478400000000, 0.0012296900000000 ] - [ -0.0004341100000000, -0.0024469300000000, 0.0013878900000000 ] - [ -0.0005283300000000, -0.0023854500000000, 0.0013707500000000 ] - [ -0.0009526300000000, 0.0032054100000000, 0.0021085600000000 ] - [ -0.0008140900000000, 0.0027678300000000, 0.0018092300000000 ] - [ 0.0004966400000000, -0.0000007000000000, 0.0000047800000000 ] - [ 0.0004968600000000, 0.0000006300000000, 0.0000049900000000 ] - [ -0.0008450600000000, -0.0026904900000000, 0.0026701000000000 ] - [ -0.0007056400000000, -0.0022516500000000, 0.0023695500000000 ] - [ 0.0006627000000000, 0.0019272600000000, -0.0019665600000000 ] - [ 0.0008000200000000, 0.0023625500000000, -0.0022646300000000 ] - [ 0.0011822800000000, -0.0026860100000000, -0.0026883400000000 ] - [ 0.0010859500000000, -0.0027445100000000, -0.0027036300000000 ] - [ 0.0023326500000000, -0.0020885500000000, -0.0010369300000000 ] - [ 0.0000725300000000, -0.0000137100000000, -0.0001479800000000 ] - [ -0.0037035700000000, 0.0000574600000000, -0.0012314900000000 ] - [ -0.0037037900000000, 0.0002179400000000, -0.0012314400000000 ] - [ -0.0000710100000000, 0.0000955200000000, 0.0002152900000000 ] - [ -0.0000868200000000, 0.0001743900000000, 0.0002012900000000 ] - [ 0.0002931700000000, -0.0000001000000000, 0.0003302400000000 ] - [ 0.0002938300000000, 0.0000001700000000, 0.0003309800000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001943300000000, 0.0003622900000000, -0.0001754800000000 ] - [ -0.0001941500000000, -0.0002328900000000, -0.0001757600000000 ] - [ 0.0000000200000000, 0.0003123600000000, 0.0000000800000000 ] - [ 0.0000000000000000, -0.0001478300000000, 0.0000000400000000 ] - [ 0.0001941200000000, 0.0000392900000000, 0.0001757600000000 ] - [ 0.0001944200000000, -0.0001493300000000, 0.0001750100000000 ] - [ -0.0000000500000000, 0.0000291500000000, -0.0000000100000000 ] - [ -0.0000000300000000, -0.0000293900000000, -0.0000001200000000 ] - [ -0.0001941500000000, 0.0002316600000000, -0.0001756700000000 ] - [ -0.0001943000000000, 0.0000429800000000, -0.0001751300000000 ] - [ 0.0001945400000000, 0.0005542100000000, 0.0001754900000000 ] - [ 0.0001941200000000, -0.0000411400000000, 0.0001758100000000 ] - [ -0.0002567800000000, -0.0001557500000000, -0.0002707300000000 ] - [ -0.0001319800000000, -0.0001572200000000, -0.0000801700000000 ] - [ -0.0000001300000000, -0.0000306800000000, -0.0000001900000000 ] - [ -0.0000000200000000, 0.0000350600000000, -0.0000001800000000 ] - [ 0.0002032300000000, -0.0000963900000000, 0.0001263400000000 ] - [ 0.0001854800000000, -0.0000966700000000, 0.0002241400000000 ] - [ -0.0000000400000000, -0.0000011700000000, -0.0000000600000000 ] - [ 0.0000000800000000, -0.0000011100000000, -0.0000000500000000 ] - [ -0.0001855500000000, 0.0000957400000000, -0.0002242600000000 ] - [ -0.0002033100000000, 0.0000958900000000, -0.0001263700000000 ] - [ 0.0001320600000000, 0.0000346900000000, 0.0000802800000000 ] - [ 0.0002568800000000, 0.0000360000000000, 0.0002707400000000 ] - [ -0.0093961300000000, 0.0000715700000000, 0.0086124100000000 ] - [ -0.0093963100000000, -0.0002152500000000, 0.0086120500000000 ] - [ 0.0093685000000000, 0.0021889600000000, -0.0086344600000000 ] - [ 0.0093945600000000, -0.0006792900000000, -0.0086129600000000 ] - [ -0.0093712400000000, 0.0023720600000000, 0.0086335400000000 ] - [ -0.0093948700000000, -0.0004957200000000, 0.0086134300000000 ] - [ 0.0093962100000000, 0.0002546600000000, -0.0086125500000000 ] - [ 0.0093960200000000, -0.0000325600000000, -0.0086119300000000 ] - [ -0.0094393700000000, -0.0000850800000000, 0.0085358600000000 ] - [ -0.0093536700000000, -0.0000861300000000, 0.0086883700000000 ] - [ 0.0095996200000000, -0.0003459200000000, -0.0089589800000000 ] - [ 0.0091941100000000, -0.0003486700000000, -0.0082672000000000 ] - [ -0.0091937000000000, -0.0001654800000000, 0.0082674400000000 ] - [ -0.0095992700000000, -0.0001627200000000, 0.0089588600000000 ] - [ 0.0093541000000000, 0.0000972600000000, -0.0086883700000000 ] - [ 0.0094390100000000, 0.0000979100000000, -0.0085357200000000 ] - [ 0.0008925400000000, -0.0028899200000000, -0.0018004900000000 ] - [ 0.0008458800000000, -0.0027786000000000, -0.0017305700000000 ] - [ 0.0002877800000000, 0.0019938300000000, 0.0031838400000000 ] - [ -0.0008502800000000, 0.0025227600000000, 0.0023341900000000 ] - [ -0.0000138700000000, -0.0000429500000000, 0.0000275100000000 ] - [ 0.0000143000000000, 0.0000384100000000, -0.0000325100000000 ] - [ -0.0001803800000000, 0.0025114200000000, -0.0026286900000000 ] - [ 0.0009586800000000, 0.0030390500000000, -0.0017760900000000 ] - [ -0.0035644900000000, -0.0001613600000000, -0.0010127400000000 ] - [ -0.0035642600000000, -0.0001170700000000, -0.0010128600000000 ] - [ 0.0035736900000000, -0.0001493600000000, 0.0010187500000000 ] - [ 0.0035636600000000, -0.0000803300000000, 0.0010124700000000 ] - [ 0.0013547800000000, 0.0001659600000000, 0.0002344600000000 ] - [ -0.0000267100000000, 0.0002058400000000, -0.0000975200000000 ] - [ 0.0035645300000000, 0.0001133700000000, 0.0010128200000000 ] - [ 0.0035645000000000, 0.0001576700000000, 0.0010130300000000 ] - [ -0.0019105900000000, -0.0031429200000000, 0.0008870700000000 ] - [ -0.0007674800000000, -0.0026150300000000, 0.0017483900000000 ] - [ -0.0008333500000000, 0.0027641900000000, 0.0017221900000000 ] - [ -0.0008797700000000, 0.0028755000000000, 0.0017924000000000 ] - [ 0.0000051400000000, -0.0053118400000000, 0.0000061400000000 ] - [ -0.0000000700000000, 0.0003617000000000, 0.0000001200000000 ] - [ -0.0007842500000000, -0.0023741500000000, 0.0023609700000000 ] - [ -0.0007377600000000, -0.0022628800000000, 0.0022911800000000 ] - [ 0.0007250400000000, 0.0022479700000000, -0.0022824800000000 ] - [ 0.0007716100000000, 0.0023593500000000, -0.0023526500000000 ] - [ 0.0018012300000000, -0.0026284800000000, -0.0014476500000000 ] - [ 0.0006596800000000, -0.0020995300000000, -0.0023061400000000 ] - [ -0.0013667500000000, 0.0001665400000000, -0.0002335400000000 ] - [ 0.0000252300000000, 0.0002062100000000, 0.0000979100000000 ] - [ -0.0035743500000000, 0.0001261800000000, -0.0010193600000000 ] - [ -0.0035640100000000, 0.0001952900000000, -0.0010125900000000 ] - [ 0.0000141000000000, -0.0000432400000000, -0.0000276300000000 ] - [ -0.0000143200000000, 0.0000384300000000, 0.0000325400000000 ] - [ -0.0000000300000000, -0.0000190900000000, -0.0000000500000000 ] - [ 0.0000000000000000, 0.0000159800000000, 0.0000000100000000 ] - [ 0.0008542600000000, -0.0028371700000000, -0.0017428500000000 ] - [ 0.0008629400000000, -0.0028210400000000, -0.0017793300000000 ] - [ -0.0007462700000000, 0.0022532800000000, 0.0022850000000000 ] - [ -0.0008129500000000, 0.0024181900000000, 0.0024095100000000 ] - [ -0.0000140000000000, -0.0000431300000000, 0.0000275600000000 ] - [ 0.0000144600000000, 0.0000386700000000, -0.0000327000000000 ] - [ 0.0008543700000000, 0.0027692800000000, -0.0017272300000000 ] - [ 0.0009212200000000, 0.0029346900000000, -0.0018517900000000 ] - [ -0.0035145800000000, -0.0001173500000000, -0.0009402600000000 ] - [ -0.0036138500000000, -0.0001173600000000, -0.0010857800000000 ] - [ 0.0034498500000000, -0.0000925400000000, 0.0011174800000000 ] - [ 0.0036791600000000, -0.0000932500000000, 0.0009079500000000 ] - [ 0.0013670200000000, 0.0001664300000000, 0.0002336200000000 ] - [ -0.0000252400000000, 0.0002063400000000, -0.0000980300000000 ] - [ 0.0036140100000000, 0.0001574000000000, 0.0010857900000000 ] - [ 0.0035149800000000, 0.0001573700000000, 0.0009404600000000 ] - [ -0.0008711000000000, -0.0028829100000000, 0.0017977000000000 ] - [ -0.0008045800000000, -0.0027199700000000, 0.0016734200000000 ] - [ -0.0008713400000000, 0.0028162800000000, 0.0017796000000000 ] - [ -0.0008628800000000, 0.0028331200000000, 0.0017436400000000 ] - [ -0.0000000300000000, 0.0001114600000000, -0.0000000400000000 ] - [ -0.0000000300000000, 0.0001120900000000, 0.0000000200000000 ] - [ -0.0007462800000000, -0.0023211500000000, 0.0023031900000000 ] - [ -0.0007549500000000, -0.0023055500000000, 0.0023400900000000 ] - [ 0.0007627900000000, 0.0023001700000000, -0.0023399900000000 ] - [ 0.0007545100000000, 0.0023169100000000, -0.0023038900000000 ] - [ 0.0007627400000000, -0.0023669800000000, -0.0023558100000000 ] - [ 0.0006962600000000, -0.0022043700000000, -0.0022313200000000 ] - [ -0.0013544800000000, 0.0001661300000000, -0.0002344500000000 ] - [ 0.0000266500000000, 0.0002057600000000, 0.0000975100000000 ] - [ -0.0036792700000000, 0.0001824100000000, -0.0009078900000000 ] - [ -0.0034502500000000, 0.0001830100000000, -0.0011176500000000 ] - [ 0.0000139400000000, -0.0000429700000000, -0.0000275000000000 ] - [ -0.0000141500000000, 0.0000382400000000, 0.0000323800000000 ] - [ -0.0000001700000000, 0.0000071500000000, -0.0000001000000000 ] - [ -0.0000000800000000, 0.0000070800000000, -0.0000000300000000 ]- atom: 61 displacement: [ -0.0000774527778068, 0.0000000000000000, 0.0099997000488620 ] forces: - [ 0.0005086800000000, -0.0000961300000000, -0.0000677900000000 ] - [ -0.0001192600000000, -0.0000957500000000, -0.0001302900000000 ] - [ -0.0007214000000000, -0.0000002300000000, 0.0008451500000000 ] - [ -0.0000740900000000, -0.0000000200000000, 0.0000231200000000 ] - [ 0.0003464800000000, -0.0000960400000000, -0.0006581200000000 ] - [ 0.0002189000000000, -0.0000961300000000, 0.0001147900000000 ] - [ -0.0000469800000000, -0.0000001400000000, -0.0002567800000000 ] - [ -0.0000627900000000, 0.0000001000000000, -0.0000774300000000 ] - [ -0.0000429100000000, 0.0000961700000000, -0.0009866900000000 ] - [ -0.0001693000000000, 0.0000962200000000, -0.0002168500000000 ] - [ 0.0009184300000000, 0.0000959800000000, 0.0002258100000000 ] - [ 0.0002689300000000, 0.0000959500000000, 0.0001991700000000 ] - [ -0.0004684200000000, -0.0007329300000000, -0.0001331600000000 ] - [ -0.0004683700000000, 0.0005412400000000, -0.0001333400000000 ] - [ 0.0003063700000000, -0.0000049000000000, 0.0007777100000000 ] - [ 0.0003069500000000, 0.0000057800000000, 0.0007780900000000 ] - [ 0.0001701400000000, -0.0001987000000000, 0.0000923000000000 ] - [ 0.0001699900000000, 0.0000063600000000, 0.0000920700000000 ] - [ 0.0000568200000000, 0.0000004800000000, -0.0001669100000000 ] - [ 0.0000575500000000, -0.0000002000000000, -0.0001669700000000 ] - [ -0.0002174100000000, -0.0000059800000000, -0.0002391100000000 ] - [ -0.0002175600000000, 0.0001983500000000, -0.0002392300000000 ] - [ -0.0000798300000000, -0.0005387000000000, 0.0001946400000000 ] - [ -0.0000802800000000, 0.0007307100000000, 0.0001941100000000 ] - [ -0.0092674500000000, -0.0000898100000000, 0.0076835500000000 ] - [ -0.0091981900000000, -0.0000915200000000, 0.0082463300000000 ] - [ 0.0138704200000000, -0.0000912000000000, -0.0023872800000000 ] - [ 0.0092869700000000, -0.0000925500000000, -0.0080901400000000 ] - [ -0.0052200100000000, 0.0000911800000000, 0.0146527200000000 ] - [ -0.0095056100000000, 0.0000926100000000, 0.0091408600000000 ] - [ 0.0095237500000000, 0.0000919800000000, -0.0095518200000000 ] - [ 0.0095945900000000, 0.0000897200000000, -0.0089890800000000 ] - [ -0.0095154300000000, -0.0004245900000000, 0.0078158900000000 ] - [ -0.0095112500000000, 0.0002436200000000, 0.0078152100000000 ] - [ 0.0089476800000000, 0.0001849500000000, -0.0072155900000000 ] - [ 0.0089478800000000, -0.0003671900000000, -0.0072158800000000 ] - [ -0.0098411500000000, 0.0003658400000000, 0.0100091500000000 ] - [ -0.0098406900000000, -0.0001823700000000, 0.0100081100000000 ] - [ 0.0092780600000000, -0.0002386100000000, -0.0094159300000000 ] - [ 0.0092776100000000, 0.0004236300000000, -0.0094160100000000 ] - [ 0.0006995600000000, -0.0026996600000000, -0.0014589700000000 ] - [ 0.0007842200000000, -0.0027025300000000, -0.0016471200000000 ] - [ -0.0001977900000000, 0.0035546800000000, 0.0038096700000000 ] - [ -0.0007030200000000, 0.0021067000000000, 0.0021768300000000 ] - [ -0.0001101000000000, -0.0001738200000000, 0.0003284400000000 ] - [ -0.0000941100000000, -0.0001916800000000, 0.0002483500000000 ] - [ 0.0014361800000000, 0.0015601200000000, -0.0002370300000000 ] - [ 0.0009135200000000, 0.0030287800000000, -0.0018960000000000 ] - [ -0.0034932700000000, -0.0001373900000000, -0.0007514200000000 ] - [ -0.0035469500000000, -0.0001373600000000, -0.0009746000000000 ] - [ 0.0098069000000000, -0.0001392900000000, 0.0052184000000000 ] - [ 0.0035312900000000, -0.0001376800000000, 0.0009481900000000 ] - [ 0.0003843800000000, 0.0010115100000000, -0.0016244900000000 ] - [ 0.0001136400000000, 0.0001382200000000, -0.0002674500000000 ] - [ 0.0036323300000000, 0.0001373700000000, 0.0012642000000000 ] - [ 0.0035792500000000, 0.0001373300000000, 0.0010410300000000 ] - [ -0.0003041700000000, -0.0040725100000000, 0.0032519100000000 ] - [ -0.0008116100000000, -0.0026230100000000, 0.0016192600000000 ] - [ -0.0010253000000000, 0.0029515300000000, 0.0020513000000000 ] - [ -0.0009400900000000, 0.0029484300000000, 0.0018628600000000 ] - [ -0.0247892400000000, 0.0000069600000000, -0.0238751900000000 ] - [ -0.0001548200000000, 0.0000000300000000, -0.0001800400000000 ] - [ -0.0009177800000000, -0.0024365000000000, 0.0026130900000000 ] - [ -0.0008321600000000, -0.0024327300000000, 0.0024237900000000 ] - [ 0.0005909700000000, 0.0021835000000000, -0.0020187600000000 ] - [ 0.0006763400000000, 0.0021872100000000, -0.0022078600000000 ] - [ 0.0013264400000000, -0.0010466400000000, -0.0007955500000000 ] - [ 0.0008052200000000, -0.0025123700000000, -0.0024535300000000 ] - [ 0.0003846000000000, -0.0010118900000000, -0.0016245700000000 ] - [ 0.0001137900000000, -0.0001386500000000, -0.0002678500000000 ] - [ 0.0027319000000000, 0.0001362900000000, 0.0032375000000000 ] - [ -0.0035959400000000, 0.0001379200000000, -0.0010689200000000 ] - [ -0.0001095100000000, 0.0001730200000000, 0.0003275800000000 ] - [ -0.0000940300000000, 0.0001911900000000, 0.0002480300000000 ] - [ 0.0001686600000000, 0.0000000500000000, 0.0003640600000000 ] - [ -0.0000253200000000, -0.0000001700000000, 0.0000456100000000 ] - [ 0.0007649600000000, -0.0024619200000000, -0.0014060200000000 ] - [ 0.0008827900000000, -0.0028457400000000, -0.0016748500000000 ] - [ -0.0004429900000000, 0.0018502800000000, 0.0019530600000000 ] - [ -0.0005459500000000, 0.0020137500000000, 0.0020438100000000 ] - [ -0.0001102000000000, -0.0001735100000000, 0.0003283200000000 ] - [ -0.0000946500000000, -0.0001930000000000, 0.0002495400000000 ] - [ 0.0011750700000000, 0.0032865200000000, -0.0021214300000000 ] - [ 0.0010714600000000, 0.0031222300000000, -0.0020292200000000 ] - [ -0.0033166100000000, -0.0000273900000000, -0.0007083500000000 ] - [ -0.0033159800000000, -0.0002472200000000, -0.0007082300000000 ] - [ 0.0032402500000000, -0.0000189500000000, 0.0007690600000000 ] - [ 0.0032405600000000, -0.0002567200000000, 0.0007694400000000 ] - [ 0.0003679800000000, 0.0010061100000000, -0.0016307100000000 ] - [ 0.0001129800000000, 0.0001389700000000, -0.0002677000000000 ] - [ 0.0038112800000000, 0.0002479300000000, 0.0013083800000000 ] - [ 0.0038102700000000, 0.0000269200000000, 0.0013074100000000 ] - [ -0.0005510100000000, -0.0023662700000000, 0.0013948200000000 ] - [ -0.0006542500000000, -0.0025297600000000, 0.0014861900000000 ] - [ -0.0009607300000000, 0.0031911600000000, 0.0021061300000000 ] - [ -0.0008422500000000, 0.0028057700000000, 0.0018367400000000 ] - [ 0.0000021100000000, 0.0000006800000000, -0.0002089900000000 ] - [ 0.0000022300000000, -0.0000007200000000, -0.0002088200000000 ] - [ -0.0008531100000000, -0.0026762800000000, 0.0026674200000000 ] - [ -0.0007337100000000, -0.0022896200000000, 0.0023969300000000 ] - [ 0.0006565200000000, 0.0019453600000000, -0.0019661600000000 ] - [ 0.0007741300000000, 0.0023287900000000, -0.0022346300000000 ] - [ 0.0010671600000000, -0.0027713000000000, -0.0026797100000000 ] - [ 0.0009634400000000, -0.0026065400000000, -0.0025874000000000 ] - [ 0.0003683900000000, -0.0010068500000000, -0.0016312100000000 ] - [ 0.0001126700000000, -0.0001386200000000, -0.0002672100000000 ] - [ -0.0038855000000000, 0.0002558500000000, -0.0012483100000000 ] - [ -0.0038854400000000, 0.0000197300000000, -0.0012482300000000 ] - [ -0.0001100800000000, 0.0001735400000000, 0.0003282300000000 ] - [ -0.0000946400000000, 0.0001925400000000, 0.0002493400000000 ] - [ 0.0003251800000000, -0.0000001500000000, 0.0003732400000000 ] - [ 0.0003258900000000, 0.0000002800000000, 0.0003740000000000 ]