# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21c4debb-b5f7-461d-b1bd-f4dedb34b263/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 BaPS3 / P2_1/c (14) / materials id 11006](https://mdr.nims.go.jp/datasets/61156337-25d2-4d4a-afcf-b5a86373c19a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.680878360000000, 0.000000000000000, -0.014027220000000 ] # a - [ 0.000000000000000, 7.604993570000000, 0.000000000000000 ] # b - [ -6.454578010000000, 0.000000000000000, 9.929789850000001 ] # c points: - symbol: P # 1 coordinates: [ 0.108804210000000, 0.114291730000000, 0.061768510000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.891195790000000, 0.614291730000000, 0.438231490000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.891195790000000, 0.885708270000000, 0.938231490000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.108804210000000, 0.385708270000000, 0.561768510000000 ] mass: 30.973762 - symbol: S # 5 coordinates: [ 0.315794110000000, 0.476241000000000, 0.752994790000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.684205890000000, 0.976241000000000, 0.747005210000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.684205890000000, 0.523759000000000, 0.247005210000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.315794110000000, 0.023759000000000, 0.252994790000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.286049820000000, 0.299790800000000, 0.477668560000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.713950180000000, 0.799790800000000, 0.022331440000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.713950180000000, 0.700209200000000, 0.522331440000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.286049820000000, 0.200209200000000, 0.977668560000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.864304780000000, 0.206015710000000, 0.538651660000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.135695220000000, 0.706015710000000, 0.961348340000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.135695220000000, 0.793984290000000, 0.461348340000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.864304780000000, 0.293984290000000, 0.038651660000000 ] mass: 32.065000 - symbol: Ba # 17 coordinates: [ 0.793316210000000, 0.095628940000000, 0.251831320000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.206683790000000, 0.595628940000000, 0.248168680000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.206683790000000, 0.904371060000000, 0.748168680000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.793316210000000, 0.404371060000000, 0.751831320000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.149885479313726, 0.000000000000000, 0.097428800952589 ] # a* - [ 0.000000000000000, 0.131492550361223, 0.000000000000000 ] # b* - [ 0.000211734248650, 0.000000000000000, 0.100844697657453 ] # c*unit_cell: lattice: - [ 6.680878360000000, 0.000000000000000, -0.014027220000000 ] # a - [ 0.000000000000000, 7.604993570000000, 0.000000000000000 ] # b - [ -6.454578010000000, 0.000000000000000, 9.929789850000001 ] # c points: - symbol: P # 1 coordinates: [ 0.108804210000000, 0.114291730000000, 0.061768510000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.891195790000000, 0.614291730000000, 0.438231490000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.891195790000000, 0.885708270000000, 0.938231490000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.108804210000000, 0.385708270000000, 0.561768510000000 ] mass: 30.973762 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.315794110000000, 0.476241000000000, 0.752994790000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.684205890000000, 0.976241000000000, 0.747005210000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.684205890000000, 0.523759000000000, 0.247005210000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.315794110000000, 0.023759000000000, 0.252994790000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.286049820000000, 0.299790800000000, 0.477668560000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.713950180000000, 0.799790800000000, 0.022331440000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.713950180000000, 0.700209200000000, 0.522331440000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.286049820000000, 0.200209200000000, 0.977668560000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.864304780000000, 0.206015710000000, 0.538651660000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.135695220000000, 0.706015710000000, 0.961348340000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.135695220000000, 0.793984290000000, 0.461348340000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.864304780000000, 0.293984290000000, 0.038651660000000 ] mass: 32.065000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.793316210000000, 0.095628940000000, 0.251831320000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.206683790000000, 0.595628940000000, 0.248168680000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.206683790000000, 0.904371060000000, 0.748168680000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.793316210000000, 0.404371060000000, 0.751831320000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 13.361756720000001, 0.000000000000000, -0.028054440000000 ] # a - [ 0.000000000000000, 15.209987140000001, 0.000000000000000 ] # b - [ -6.454578010000000, 0.000000000000000, 9.929789850000001 ] # c points: - symbol: P # 1 coordinates: [ 0.054402105000000, 0.057145865000000, 0.061768510000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.554402105000000, 0.057145865000000, 0.061768510000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.054402105000000, 0.557145865000000, 0.061768510000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.554402105000000, 0.557145865000000, 0.061768510000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.445597895000000, 0.307145865000000, 0.438231490000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.945597895000000, 0.307145865000000, 0.438231490000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.445597895000000, 0.807145865000000, 0.438231490000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.945597895000000, 0.807145865000000, 0.438231490000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.445597895000000, 0.442854135000000, 0.938231490000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.945597895000000, 0.442854135000000, 0.938231490000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.445597895000000, 0.942854135000000, 0.938231490000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.945597895000000, 0.942854135000000, 0.938231490000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.054402105000000, 0.192854135000000, 0.561768510000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.554402105000000, 0.192854135000000, 0.561768510000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.054402105000000, 0.692854135000000, 0.561768510000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.554402105000000, 0.692854135000000, 0.561768510000000 ] mass: 30.973762 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.157897055000000, 0.238120500000000, 0.752994790000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.657897055000000, 0.238120500000000, 0.752994790000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.157897055000000, 0.738120500000000, 0.752994790000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.657897055000000, 0.738120500000000, 0.752994790000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.342102945000000, 0.488120500000000, 0.747005210000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.842102945000000, 0.488120500000000, 0.747005210000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.342102945000000, 0.988120500000000, 0.747005210000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.842102945000000, 0.988120500000000, 0.747005210000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.342102945000000, 0.261879500000000, 0.247005210000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.842102945000000, 0.261879500000000, 0.247005210000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.342102945000000, 0.761879500000000, 0.247005210000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.842102945000000, 0.761879500000000, 0.247005210000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.157897055000000, 0.011879500000000, 0.252994790000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.657897055000000, 0.011879500000000, 0.252994790000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.157897055000000, 0.511879500000000, 0.252994790000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.657897055000000, 0.511879500000000, 0.252994790000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.143024910000000, 0.149895400000000, 0.477668560000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.643024910000000, 0.149895400000000, 0.477668560000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.143024910000000, 0.649895400000000, 0.477668560000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.643024910000000, 0.649895400000000, 0.477668560000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.356975090000000, 0.399895400000000, 0.022331440000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.856975090000000, 0.399895400000000, 0.022331440000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.356975090000000, 0.899895400000000, 0.022331440000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.856975090000000, 0.899895400000000, 0.022331440000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.356975090000000, 0.350104600000000, 0.522331440000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.856975090000000, 0.350104600000000, 0.522331440000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.356975090000000, 0.850104600000000, 0.522331440000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.856975090000000, 0.850104600000000, 0.522331440000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.143024910000000, 0.100104600000000, 0.977668560000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.643024910000000, 0.100104600000000, 0.977668560000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.143024910000000, 0.600104600000000, 0.977668560000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.643024910000000, 0.600104600000000, 0.977668560000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.432152390000000, 0.103007855000000, 0.538651660000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.932152390000000, 0.103007855000000, 0.538651660000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.432152390000000, 0.603007855000000, 0.538651660000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.932152390000000, 0.603007855000000, 0.538651660000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.067847610000000, 0.353007855000000, 0.961348340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.567847610000000, 0.353007855000000, 0.961348340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.067847610000000, 0.853007855000000, 0.961348340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.567847610000000, 0.853007855000000, 0.961348340000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.067847610000000, 0.396992145000000, 0.461348340000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.567847610000000, 0.396992145000000, 0.461348340000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.067847610000000, 0.896992145000000, 0.461348340000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.567847610000000, 0.896992145000000, 0.461348340000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.432152390000000, 0.146992145000000, 0.038651660000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.932152390000000, 0.146992145000000, 0.038651660000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.432152390000000, 0.646992145000000, 0.038651660000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.932152390000000, 0.646992145000000, 0.038651660000000 ] mass: 32.065000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.396658105000000, 0.047814470000000, 0.251831320000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.896658105000000, 0.047814470000000, 0.251831320000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.396658105000000, 0.547814470000000, 0.251831320000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.896658105000000, 0.547814470000000, 0.251831320000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.103341895000000, 0.297814470000000, 0.248168680000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.603341895000000, 0.297814470000000, 0.248168680000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.103341895000000, 0.797814470000000, 0.248168680000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.603341895000000, 0.797814470000000, 0.248168680000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.103341895000000, 0.452185530000000, 0.748168680000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.603341895000000, 0.452185530000000, 0.748168680000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.103341895000000, 0.952185530000000, 0.748168680000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.603341895000000, 0.952185530000000, 0.748168680000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.396658105000000, 0.202185530000000, 0.751831320000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.896658105000000, 0.202185530000000, 0.751831320000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.396658105000000, 0.702185530000000, 0.751831320000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.896658105000000, 0.702185530000000, 0.751831320000000 ] mass: 137.327000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.132116130000000, -0.263896260000000, -0.328507280000000 ] - [ -0.364382660000000, 1.660685480000000, -0.472500030000000 ] - [ -0.319435370000000, -0.412791370000000, 2.001844660000000 ]- # 2 (P) - [ 2.132116130000000, 0.263896260000000, -0.328507280000000 ] - [ 0.364382660000000, 1.660685480000000, 0.472500030000000 ] - [ -0.319435370000000, 0.412791370000000, 2.001844660000000 ]- # 3 (P) - [ 2.132116130000000, -0.263896260000000, -0.328507280000000 ] - [ -0.364382660000000, 1.660685480000000, -0.472500030000000 ] - [ -0.319435370000000, -0.412791370000000, 2.001844660000000 ]- # 4 (P) - [ 2.132116130000000, 0.263896260000000, -0.328507280000000 ] - [ 0.364382660000000, 1.660685480000000, 0.472500030000000 ] - [ -0.319435370000000, 0.412791370000000, 2.001844660000000 ]- # 5 (S) - [ -1.394757500000000, 0.066001170000000, -0.070861930000000 ] - [ 0.094579200000000, -1.219407470000000, -0.231512250000000 ] - [ -0.117192150000000, -0.435955680000000, -2.036804550000000 ]- # 6 (S) - [ -1.394757500000000, -0.066001170000000, -0.070861930000000 ] - [ -0.094579200000000, -1.219407470000000, 0.231512250000000 ] - [ -0.117192150000000, 0.435955680000000, -2.036804550000000 ]- # 7 (S) - [ -1.394757500000000, 0.066001170000000, -0.070861930000000 ] - [ 0.094579200000000, -1.219407470000000, -0.231512250000000 ] - [ -0.117192150000000, -0.435955680000000, -2.036804550000000 ]- # 8 (S) - [ -1.394757500000000, -0.066001170000000, -0.070861930000000 ] - [ -0.094579200000000, -1.219407470000000, 0.231512250000000 ] - [ -0.117192150000000, 0.435955680000000, -2.036804550000000 ]- # 9 (S) - [ -1.930528550000000, 0.121381220000000, 0.266557790000000 ] - [ 0.199664620000000, -1.119039160000000, -0.061394150000000 ] - [ 0.166944700000000, 0.020227870000000, -1.515475330000000 ]- # 10 (S) - [ -1.930528550000000, -0.121381220000000, 0.266557790000000 ] - [ -0.199664620000000, -1.119039160000000, 0.061394150000000 ] - [ 0.166944700000000, -0.020227870000000, -1.515475330000000 ]- # 11 (S) - [ -1.930528550000000, 0.121381220000000, 0.266557790000000 ] - [ 0.199664620000000, -1.119039160000000, -0.061394150000000 ] - [ 0.166944700000000, 0.020227870000000, -1.515475330000000 ]- # 12 (S) - [ -1.930528550000000, -0.121381220000000, 0.266557790000000 ] - [ -0.199664620000000, -1.119039160000000, 0.061394150000000 ] - [ 0.166944700000000, -0.020227870000000, -1.515475330000000 ]- # 13 (S) - [ -1.542096710000000, -0.498626670000000, 0.262425850000000 ] - [ -0.536730290000000, -1.786591890000000, 0.018272420000000 ] - [ 0.277007180000000, 0.007809980000000, -1.239362260000000 ]- # 14 (S) - [ -1.542096710000000, 0.498626670000000, 0.262425850000000 ] - [ 0.536730290000000, -1.786591890000000, -0.018272420000000 ] - [ 0.277007180000000, -0.007809980000000, -1.239362260000000 ]- # 15 (S) - [ -1.542096710000000, -0.498626670000000, 0.262425850000000 ] - [ -0.536730290000000, -1.786591890000000, 0.018272420000000 ] - [ 0.277007180000000, 0.007809980000000, -1.239362260000000 ]- # 16 (S) - [ -1.542096710000000, 0.498626670000000, 0.262425850000000 ] - [ 0.536730290000000, -1.786591890000000, -0.018272420000000 ] - [ 0.277007180000000, -0.007809980000000, -1.239362260000000 ]- # 17 (Ba) - [ 2.735266620000000, -0.117041530000000, -0.129614430000000 ] - [ -0.136260860000000, 2.464353030000000, 0.202781210000000 ] - [ -0.007324370000000, 0.324874930000000, 2.789797480000000 ]- # 18 (Ba) - [ 2.735266620000000, 0.117041530000000, -0.129614430000000 ] - [ 0.136260860000000, 2.464353030000000, -0.202781210000000 ] - [ -0.007324370000000, -0.324874930000000, 2.789797480000000 ]- # 19 (Ba) - [ 2.735266620000000, -0.117041530000000, -0.129614430000000 ] - [ -0.136260860000000, 2.464353030000000, 0.202781210000000 ] - [ -0.007324370000000, 0.324874930000000, 2.789797480000000 ]- # 20 (Ba) - [ 2.735266620000000, 0.117041530000000, -0.129614430000000 ] - [ 0.136260860000000, 2.464353030000000, -0.202781210000000 ] - [ -0.007324370000000, -0.324874930000000, 2.789797480000000 ]dielectric_constant: - [ 5.276964040000000, 0.000000000000000, -0.162115270000000 ] - [ 0.000000000000000, 4.976795880000000, 0.000000000000000 ] - [ -0.162113740000000, 0.000000000000000, 5.294095500000000 ]displacements:- atom: 1 displacement: [ 0.0099999779583219, 0.0000000000000000, -0.0000209960252616 ] forces: - [ -0.2466087100000000, 0.0059857400000000, 0.0134207700000000 ] - [ 0.0021694500000000, -0.0010462900000000, 0.0001731900000000 ] - [ 0.0004906700000000, -0.0007429300000000, 0.0008187500000000 ] - [ 0.0002013500000000, -0.0005738500000000, 0.0007476300000000 ] - [ -0.0005544400000000, -0.0007381200000000, 0.0011605000000000 ] - [ -0.0005909200000000, -0.0003730000000000, -0.0025841700000000 ] - [ -0.0005652300000000, -0.0007366500000000, -0.0009019900000000 ] - [ -0.0005880600000000, -0.0011976900000000, -0.0014315000000000 ] - [ 0.0003095400000000, 0.0004788400000000, -0.0007587400000000 ] - [ -0.0016264100000000, -0.0003496700000000, -0.0000006100000000 ] - [ 0.0013592000000000, 0.0012781600000000, -0.0009597700000000 ] - [ 0.0141276100000000, 0.0236999700000000, 0.0151857100000000 ] - [ 0.0001855000000000, -0.0005171100000000, -0.0020228200000000 ] - [ -0.0006373300000000, 0.0015666600000000, 0.0026686400000000 ] - [ 0.0002638300000000, 0.0003321300000000, 0.0006866600000000 ] - [ 0.0000209500000000, 0.0005748000000000, 0.0008728800000000 ] - [ 0.0005501700000000, 0.0008575100000000, 0.0010965300000000 ] - [ 0.0012371300000000, 0.0007779900000000, -0.0022089300000000 ] - [ 0.0009273000000000, 0.0016178300000000, -0.0009399100000000 ] - [ 0.0009341900000000, 0.0011178100000000, -0.0009137900000000 ] - [ -0.0010621200000000, 0.0010767400000000, 0.0008606200000000 ] - [ -0.0007575000000000, 0.0012053600000000, 0.0006415700000000 ] - [ -0.0017480900000000, 0.0010525100000000, 0.0008753100000000 ] - [ 0.0005072900000000, 0.0010348700000000, -0.0005021400000000 ] - [ -0.0003218800000000, -0.0014006900000000, -0.0006458500000000 ] - [ -0.0011797500000000, -0.0006098900000000, 0.0024744400000000 ] - [ -0.0009891200000000, -0.0010116800000000, 0.0008324700000000 ] - [ -0.0009477600000000, -0.0010181000000000, 0.0009160500000000 ] - [ 0.0242873600000000, -0.0030665100000000, 0.0085717900000000 ] - [ -0.0000041200000000, -0.0010890200000000, -0.0011077200000000 ] - [ 0.0011487900000000, -0.0006075800000000, -0.0009901500000000 ] - [ 0.0009095100000000, -0.0010938600000000, -0.0008812300000000 ] - [ 0.0032661500000000, 0.0015709300000000, 0.0001891600000000 ] - [ 0.0032760100000000, 0.0010890300000000, -0.0020097600000000 ] - [ 0.0031742000000000, 0.0015008600000000, -0.0013528300000000 ] - [ 0.0031453500000000, 0.0014515000000000, -0.0014776200000000 ] - [ -0.0034104500000000, 0.0013359800000000, 0.0013265200000000 ] - [ -0.0029442500000000, 0.0027104500000000, 0.0007469700000000 ] - [ -0.0049876700000000, 0.0017050300000000, 0.0013423500000000 ] - [ 0.0025980200000000, 0.0057645900000000, 0.0020140900000000 ] - [ -0.0025194000000000, -0.0014406000000000, 0.0013375800000000 ] - [ -0.0033400200000000, -0.0013064900000000, 0.0019348100000000 ] - [ -0.0031946800000000, -0.0018166200000000, 0.0017402000000000 ] - [ -0.0026326400000000, -0.0008951600000000, 0.0015639900000000 ] - [ 0.1170108900000000, 0.0359456300000000, -0.0418165000000000 ] - [ 0.0019429500000000, -0.0016594400000000, -0.0008162500000000 ] - [ 0.0034191600000000, -0.0015456000000000, -0.0012900200000000 ] - [ 0.0030639600000000, -0.0013406300000000, -0.0013029900000000 ] - [ 0.0050216300000000, -0.0023400300000000, -0.0069250200000000 ] - [ 0.0044961500000000, -0.0026227900000000, -0.0046540800000000 ] - [ 0.0047620600000000, -0.0021704700000000, -0.0062679000000000 ] - [ 0.0048554400000000, -0.0020120000000000, -0.0061780300000000 ] - [ -0.0030884600000000, -0.0010214900000000, 0.0054103300000000 ] - [ -0.0048690300000000, -0.0022890800000000, 0.0061963800000000 ] - [ -0.0009350600000000, -0.0113428500000000, 0.0033874000000000 ] - [ -0.0053600800000000, -0.0022695100000000, 0.0063370800000000 ] - [ -0.0049859600000000, 0.0021980100000000, 0.0069180700000000 ] - [ -0.0049931500000000, 0.0019261800000000, 0.0054896500000000 ] - [ -0.0041654000000000, 0.0029015500000000, 0.0072618600000000 ] - [ -0.0044813800000000, 0.0029198300000000, 0.0058760100000000 ] - [ 0.0036880900000000, 0.0028665400000000, -0.0060849300000000 ] - [ 0.0879193500000000, -0.0553459000000000, 0.0042135600000000 ] - [ 0.0045903400000000, 0.0024113900000000, -0.0061884100000000 ] - [ 0.0046227700000000, 0.0023776600000000, -0.0061069500000000 ] - [ 0.0043807000000000, -0.0018110100000000, 0.0033992300000000 ] - [ 0.0044917900000000, 0.0025661000000000, -0.0107522300000000 ] - [ -0.0010644900000000, -0.0000320400000000, -0.0043823900000000 ] - [ -0.0005002300000000, -0.0005662100000000, -0.0045924500000000 ] - [ -0.0026125100000000, -0.0033234100000000, 0.0002394600000000 ] - [ 0.0014531600000000, 0.0000946000000000, 0.0044319700000000 ] - [ 0.0012839000000000, -0.0012332200000000, 0.0030954000000000 ] - [ 0.0008531700000000, -0.0004315600000000, 0.0045520700000000 ] - [ 0.0003570800000000, 0.0005880800000000, 0.0043894400000000 ] - [ 0.0011302400000000, -0.0001441700000000, 0.0046538600000000 ] - [ 0.0020849900000000, -0.0050992500000000, -0.0003826500000000 ] - [ 0.0017100300000000, 0.0009789400000000, 0.0045752400000000 ] - [ 0.0002329300000000, 0.0003190200000000, -0.0043731300000000 ] - [ -0.0090619100000000, 0.0018391000000000, -0.0031407100000000 ] - [ -0.0006691600000000, -0.0000561900000000, -0.0044124300000000 ] - [ -0.0004629800000000, 0.0005704700000000, -0.0032695800000000 ]- atom: 1 displacement: [ -0.0099999779583219, 0.0000000000000000, 0.0000209960252616 ] forces: - [ 0.2444609200000000, -0.0124410600000000, -0.0084599000000000 ] - [ -0.0021123500000000, -0.0001767200000000, 0.0012807700000000 ] - [ -0.0004299600000000, -0.0004694600000000, 0.0006286700000000 ] - [ -0.0001403700000000, -0.0006423600000000, 0.0006997900000000 ] - [ 0.0004942800000000, -0.0004774000000000, -0.0025947000000000 ] - [ 0.0005302100000000, -0.0008473500000000, 0.0011337100000000 ] - [ 0.0004922900000000, -0.0004772400000000, -0.0005407600000000 ] - [ 0.0005280900000000, -0.0000189800000000, -0.0000140100000000 ] - [ -0.0003691100000000, 0.0007381000000000, -0.0006886200000000 ] - [ 0.0015423500000000, 0.0015761300000000, -0.0014464000000000 ] - [ -0.0014128700000000, -0.0000560400000000, -0.0004954300000000 ] - [ -0.0139561600000000, -0.0223685900000000, -0.0166573500000000 ] - [ -0.0001166400000000, 0.0017426900000000, 0.0034693000000000 ] - [ 0.0006872500000000, -0.0003557600000000, -0.0012203600000000 ] - [ -0.0002024100000000, 0.0008840400000000, 0.0007570200000000 ] - [ 0.0000407100000000, 0.0006442700000000, 0.0005693200000000 ] - [ 0.0014332300000000, 0.0013715800000000, -0.0027983100000000 ] - [ 0.0007679400000000, 0.0014463500000000, 0.0005125000000000 ] - [ 0.0010646900000000, 0.0006113500000000, -0.0007626300000000 ] - [ 0.0010599400000000, 0.0011096400000000, -0.0007865400000000 ] - [ -0.0009318500000000, 0.0011499100000000, 0.0008451700000000 ] - [ -0.0012336300000000, 0.0010189000000000, 0.0010650300000000 ] - [ -0.0002459300000000, 0.0011730500000000, 0.0008326700000000 ] - [ -0.0025006100000000, 0.0011953200000000, 0.0021794700000000 ] - [ -0.0016717000000000, -0.0008341800000000, 0.0023314400000000 ] - [ -0.0008076500000000, -0.0016181000000000, -0.0007692100000000 ] - [ -0.0010009800000000, -0.0012174300000000, 0.0008721400000000 ] - [ -0.0010464000000000, -0.0012082200000000, 0.0007900500000000 ] - [ -0.0223508900000000, 0.0010300800000000, -0.0107389700000000 ] - [ 0.0019990100000000, -0.0011377800000000, -0.0005982400000000 ] - [ 0.0008445800000000, -0.0016219200000000, -0.0007152600000000 ] - [ 0.0010833100000000, -0.0011333000000000, -0.0008243200000000 ] - [ 0.0031843500000000, 0.0012064100000000, -0.0028542900000000 ] - [ 0.0031814800000000, 0.0016954000000000, -0.0006479400000000 ] - [ 0.0032776000000000, 0.0012815700000000, -0.0013038800000000 ] - [ 0.0033092300000000, 0.0013294200000000, -0.0011807200000000 ] - [ -0.0030434800000000, 0.0014463500000000, 0.0013325100000000 ] - [ -0.0035019300000000, 0.0000745400000000, 0.0019099400000000 ] - [ -0.0014792300000000, 0.0010813200000000, 0.0013188300000000 ] - [ -0.0091471100000000, -0.0030637000000000, 0.0006634800000000 ] - [ -0.0039340100000000, -0.0013423500000000, 0.0013195700000000 ] - [ -0.0031188500000000, -0.0014772800000000, 0.0007314400000000 ] - [ -0.0032495400000000, -0.0009736600000000, 0.0009233500000000 ] - [ -0.0038240700000000, -0.0018870200000000, 0.0010965600000000 ] - [ -0.1057995400000000, -0.0366929400000000, 0.0365257000000000 ] - [ 0.0045255900000000, -0.0011187800000000, -0.0018440500000000 ] - [ 0.0030342700000000, -0.0012390300000000, -0.0013684000000000 ] - [ 0.0033888000000000, -0.0014430000000000, -0.0013552800000000 ] - [ 0.0043742900000000, -0.0022797000000000, -0.0054736600000000 ] - [ 0.0048887600000000, -0.0020019500000000, -0.0077349800000000 ] - [ 0.0046290700000000, -0.0024532900000000, -0.0061241200000000 ] - [ 0.0045349900000000, -0.0026115100000000, -0.0062139000000000 ] - [ -0.0062950500000000, -0.0036259600000000, 0.0069865800000000 ] - [ -0.0045215800000000, -0.0023339000000000, 0.0061970200000000 ] - [ -0.0084456700000000, 0.0066691500000000, 0.0090046000000000 ] - [ -0.0040328200000000, -0.0023520300000000, 0.0060581200000000 ] - [ -0.0044043500000000, 0.0024244700000000, 0.0054743600000000 ] - [ -0.0043979600000000, 0.0026960800000000, 0.0069017900000000 ] - [ -0.0052238900000000, 0.0017250100000000, 0.0051289100000000 ] - [ -0.0049065000000000, 0.0017060000000000, 0.0065162100000000 ] - [ 0.0056958200000000, 0.0017554700000000, -0.0063093100000000 ] - [ -0.0811694000000000, 0.0630319100000000, -0.0170842500000000 ] - [ 0.0047998600000000, 0.0022108300000000, -0.0062037800000000 ] - [ 0.0047686800000000, 0.0022407000000000, -0.0062884900000000 ] - [ -0.0059186300000000, 0.0014871100000000, -0.0118243300000000 ] - [ -0.0061181000000000, -0.0028773600000000, 0.0023055400000000 ] - [ -0.0005184400000000, -0.0002792700000000, -0.0041095700000000 ] - [ -0.0010825200000000, 0.0002526600000000, -0.0039008500000000 ] - [ 0.0041878100000000, 0.0029979300000000, 0.0082559500000000 ] - [ 0.0001317300000000, -0.0004076400000000, 0.0040615000000000 ] - [ 0.0003124300000000, 0.0009452800000000, 0.0054053900000000 ] - [ 0.0007296100000000, 0.0001161500000000, 0.0039439800000000 ] - [ 0.0012280600000000, -0.0002730300000000, 0.0041008100000000 ] - [ 0.0004532100000000, 0.0004587600000000, 0.0038399000000000 ] - [ -0.0004867500000000, 0.0054029700000000, 0.0088514800000000 ] - [ -0.0001299700000000, -0.0006673600000000, 0.0039085000000000 ] - [ -0.0018164800000000, -0.0000054600000000, -0.0041228300000000 ] - [ 0.0074623000000000, -0.0015326200000000, -0.0053669300000000 ] - [ -0.0009123600000000, 0.0003712300000000, -0.0040831900000000 ] - [ -0.0011190000000000, -0.0002573400000000, -0.0052233100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0109762800000000, -0.2158011900000000, 0.0305786900000000 ] - [ -0.0004055500000000, -0.0016323200000000, 0.0025040200000000 ] - [ -0.0001050000000000, 0.0002372400000000, 0.0004380800000000 ] - [ 0.0000641000000000, -0.0003477700000000, 0.0006688200000000 ] - [ 0.0001016000000000, -0.0003118900000000, 0.0002425100000000 ] - [ 0.0005622800000000, -0.0008112000000000, 0.0007914900000000 ] - [ 0.0000960600000000, -0.0003098500000000, -0.0013620100000000 ] - [ -0.0002652300000000, -0.0008100600000000, -0.0008104100000000 ] - [ -0.0001596000000000, 0.0009322300000000, -0.0008117900000000 ] - [ -0.0009971200000000, 0.0018553100000000, -0.0010490000000000 ] - [ 0.0006356000000000, -0.0003195600000000, -0.0014109500000000 ] - [ 0.0226684400000000, 0.0660186300000000, 0.0416526100000000 ] - [ 0.0011551400000000, 0.0012761100000000, 0.0004501400000000 ] - [ -0.0009333200000000, -0.0023389300000000, -0.0003384000000000 ] - [ 0.0003052700000000, 0.0009516200000000, 0.0005678400000000 ] - [ 0.0000660700000000, 0.0011463300000000, 0.0010401100000000 ] - [ 0.0006500700000000, 0.0012958300000000, -0.0012369700000000 ] - [ 0.0018305100000000, 0.0022938700000000, 0.0008224500000000 ] - [ 0.0010017800000000, 0.0011123600000000, -0.0007957900000000 ] - [ 0.0009479100000000, 0.0008799900000000, -0.0009174300000000 ] - [ -0.0010263800000000, 0.0008988400000000, 0.0008929200000000 ] - [ -0.0008684200000000, 0.0004945800000000, 0.0011500100000000 ] - [ -0.0011595400000000, 0.0014259800000000, 0.0010696500000000 ] - [ -0.0030241600000000, 0.0011601800000000, -0.0082879200000000 ] - [ -0.0012226600000000, -0.0010468600000000, 0.0004242900000000 ] - [ -0.0010316700000000, -0.0014091400000000, -0.0002002800000000 ] - [ -0.0007509500000000, -0.0015843800000000, 0.0009602800000000 ] - [ -0.0011226900000000, -0.0013606000000000, 0.0011046100000000 ] - [ -0.0014117400000000, 0.0324720100000000, -0.0382115800000000 ] - [ 0.0013418200000000, -0.0007400800000000, -0.0011040300000000 ] - [ 0.0008963600000000, -0.0018998300000000, -0.0007034100000000 ] - [ 0.0009798000000000, -0.0013301700000000, -0.0008381200000000 ] - [ 0.0024407400000000, 0.0010875800000000, -0.0021290500000000 ] - [ 0.0034723500000000, 0.0021190000000000, -0.0010761500000000 ] - [ 0.0032028800000000, 0.0010456700000000, -0.0011459900000000 ] - [ 0.0033103100000000, 0.0011295000000000, -0.0014444400000000 ] - [ -0.0032280400000000, 0.0012170500000000, 0.0013499100000000 ] - [ -0.0031173900000000, 0.0010337400000000, 0.0015559900000000 ] - [ -0.0036590000000000, 0.0023875900000000, 0.0011149200000000 ] - [ -0.0053376100000000, 0.0009003200000000, 0.0011968000000000 ] - [ -0.0034980100000000, -0.0014063200000000, 0.0009920700000000 ] - [ -0.0034105100000000, -0.0015350700000000, 0.0011182900000000 ] - [ -0.0033144800000000, -0.0013401100000000, 0.0011981700000000 ] - [ -0.0031001400000000, -0.0010932600000000, 0.0015329300000000 ] - [ 0.0385079900000000, 0.0339810700000000, -0.0158116500000000 ] - [ 0.0037646100000000, -0.0004119200000000, -0.0022549100000000 ] - [ 0.0030994900000000, -0.0019789200000000, -0.0012697900000000 ] - [ 0.0031854600000000, -0.0015821400000000, -0.0013389700000000 ] - [ 0.0059676000000000, -0.0007087900000000, -0.0062226900000000 ] - [ 0.0042937500000000, -0.0020451100000000, -0.0057617400000000 ] - [ 0.0044933800000000, -0.0027851500000000, -0.0062443100000000 ] - [ 0.0046286700000000, -0.0027351600000000, -0.0061581700000000 ] - [ -0.0043926300000000, -0.0040219700000000, 0.0065866400000000 ] - [ -0.0045647100000000, -0.0025700100000000, 0.0062299600000000 ] - [ -0.0047975500000000, -0.0004133600000000, 0.0063260500000000 ] - [ -0.0052954400000000, -0.0016427200000000, 0.0063991500000000 ] - [ -0.0045554200000000, 0.0021069500000000, 0.0056879900000000 ] - [ -0.0047989300000000, 0.0021212700000000, 0.0059505300000000 ] - [ -0.0051671800000000, 0.0026290300000000, 0.0063914200000000 ] - [ -0.0048959700000000, 0.0020717900000000, 0.0062558200000000 ] - [ 0.0048540700000000, 0.0025176600000000, -0.0067361000000000 ] - [ -0.0574276900000000, 0.0810508800000000, -0.0165415800000000 ] - [ 0.0047715700000000, 0.0020326200000000, -0.0061996200000000 ] - [ 0.0048980100000000, 0.0013824700000000, -0.0061711800000000 ] - [ -0.0038269100000000, -0.0022023900000000, -0.0017920700000000 ] - [ 0.0000549100000000, -0.0047630300000000, -0.0005063500000000 ] - [ -0.0007864800000000, 0.0004776400000000, -0.0040873100000000 ] - [ -0.0008362500000000, 0.0005924800000000, -0.0041284700000000 ] - [ 0.0010851400000000, 0.0042476800000000, 0.0082055500000000 ] - [ 0.0005833000000000, 0.0000362900000000, 0.0042828400000000 ] - [ 0.0011946000000000, 0.0030934900000000, 0.0019819900000000 ] - [ 0.0007866100000000, -0.0002760900000000, 0.0047350600000000 ] - [ 0.0010461500000000, 0.0005926200000000, 0.0041639300000000 ] - [ 0.0006390400000000, 0.0007286600000000, 0.0041644600000000 ] - [ -0.0006984000000000, -0.0026790500000000, 0.0027470200000000 ] - [ 0.0028523400000000, -0.0008259200000000, 0.0041656800000000 ] - [ -0.0009632700000000, 0.0000528100000000, -0.0048556300000000 ] - [ 0.0001860600000000, 0.0017675000000000, -0.0115471100000000 ] - [ -0.0006887600000000, 0.0003696200000000, -0.0045732100000000 ] - [ -0.0007532300000000, 0.0018462400000000, -0.0036171500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0075913800000000, 0.2145497900000000, -0.0272782500000000 ] - [ 0.0004560300000000, 0.0004177300000000, -0.0010544900000000 ] - [ 0.0001696900000000, -0.0014554900000000, 0.0010083600000000 ] - [ -0.0000044000000000, -0.0008692100000000, 0.0007783700000000 ] - [ -0.0001614300000000, -0.0009048700000000, -0.0016846200000000 ] - [ -0.0006227600000000, -0.0004072600000000, -0.0022358700000000 ] - [ -0.0001617600000000, -0.0009028500000000, -0.0000789700000000 ] - [ 0.0002093100000000, -0.0004061900000000, -0.0006338900000000 ] - [ 0.0001002500000000, 0.0002835900000000, -0.0006345100000000 ] - [ 0.0009303500000000, -0.0006341800000000, -0.0003979400000000 ] - [ -0.0006955300000000, 0.0015399500000000, -0.0000388700000000 ] - [ -0.0235951300000000, -0.0664265900000000, -0.0446160800000000 ] - [ -0.0011033200000000, -0.0000548200000000, 0.0010028200000000 ] - [ 0.0009932500000000, 0.0035563800000000, 0.0017858700000000 ] - [ -0.0002459900000000, 0.0002674300000000, 0.0008792300000000 ] - [ -0.0000047100000000, 0.0000708200000000, 0.0004016200000000 ] - [ 0.0013425800000000, 0.0009344000000000, -0.0004692600000000 ] - [ 0.0001669000000000, -0.0000688700000000, -0.0025246400000000 ] - [ 0.0009906300000000, 0.0011130600000000, -0.0009114500000000 ] - [ 0.0010470700000000, 0.0013479100000000, -0.0007850600000000 ] - [ -0.0009677000000000, 0.0013282800000000, 0.0008151200000000 ] - [ -0.0011245100000000, 0.0017326200000000, 0.0005588500000000 ] - [ -0.0008334500000000, 0.0007996700000000, 0.0006384800000000 ] - [ 0.0010308100000000, 0.0010766200000000, 0.0099367200000000 ] - [ -0.0007754300000000, -0.0011820000000000, 0.0012755000000000 ] - [ -0.0009545100000000, -0.0008211800000000, 0.0019019400000000 ] - [ -0.0012437500000000, -0.0006436900000000, 0.0007437100000000 ] - [ -0.0008699300000000, -0.0008665100000000, 0.0006013900000000 ] - [ 0.0034147300000000, -0.0345721600000000, 0.0369957600000000 ] - [ 0.0006548100000000, -0.0014890400000000, -0.0006027500000000 ] - [ 0.0010962900000000, -0.0003293000000000, -0.0010052100000000 ] - [ 0.0010140500000000, -0.0008967800000000, -0.0008698700000000 ] - [ 0.0040229200000000, 0.0016872600000000, -0.0005425400000000 ] - [ 0.0029802100000000, 0.0006655000000000, -0.0015806000000000 ] - [ 0.0032491400000000, 0.0017385900000000, -0.0015139700000000 ] - [ 0.0031419900000000, 0.0016530500000000, -0.0012134000000000 ] - [ -0.0032230700000000, 0.0015673700000000, 0.0013085800000000 ] - [ -0.0033311600000000, 0.0017479300000000, 0.0011030100000000 ] - [ -0.0027985300000000, 0.0003952400000000, 0.0015444900000000 ] - [ -0.0012218700000000, 0.0018192300000000, 0.0014821800000000 ] - [ -0.0029550400000000, -0.0013776000000000, 0.0016642600000000 ] - [ -0.0030419500000000, -0.0012489500000000, 0.0015421400000000 ] - [ -0.0031333500000000, -0.0014481100000000, 0.0014595300000000 ] - [ -0.0033567900000000, -0.0016897300000000, 0.0011286600000000 ] - [ -0.0317467000000000, -0.0369438200000000, 0.0129127500000000 ] - [ 0.0027063200000000, -0.0023698900000000, -0.0004036600000000 ] - [ 0.0033507700000000, -0.0008070200000000, -0.0013884200000000 ] - [ 0.0032658000000000, -0.0012025500000000, -0.0013193100000000 ] - [ 0.0034184700000000, -0.0039158200000000, -0.0061784700000000 ] - [ 0.0050996400000000, -0.0025759900000000, -0.0066334500000000 ] - [ 0.0048999700000000, -0.0018363800000000, -0.0061464000000000 ] - [ 0.0047632400000000, -0.0018874900000000, -0.0062324900000000 ] - [ -0.0050000200000000, -0.0006087900000000, 0.0058085400000000 ] - [ -0.0048280700000000, -0.0020501000000000, 0.0061616800000000 ] - [ -0.0044862400000000, -0.0043666800000000, 0.0060426600000000 ] - [ -0.0040956300000000, -0.0029796700000000, 0.0059935200000000 ] - [ -0.0048355500000000, 0.0025141900000000, 0.0067018600000000 ] - [ -0.0045945600000000, 0.0024994900000000, 0.0064402600000000 ] - [ -0.0042264000000000, 0.0019908200000000, 0.0059958900000000 ] - [ -0.0044929800000000, 0.0025486900000000, 0.0061398000000000 ] - [ 0.0045390600000000, 0.0021017300000000, -0.0056565000000000 ] - [ 0.0640284300000000, -0.0745094400000000, 0.0036402900000000 ] - [ 0.0046213100000000, 0.0025879500000000, -0.0061915900000000 ] - [ 0.0044942800000000, 0.0032418900000000, -0.0062215600000000 ] - [ 0.0022238300000000, 0.0018893100000000, -0.0067079200000000 ] - [ -0.0016220800000000, 0.0044465900000000, -0.0079855300000000 ] - [ -0.0007958000000000, -0.0007915800000000, -0.0044056900000000 ] - [ -0.0007485700000000, -0.0009061500000000, -0.0043636200000000 ] - [ 0.0004913000000000, -0.0045309400000000, 0.0003131400000000 ] - [ 0.0010003500000000, -0.0003525600000000, 0.0042092500000000 ] - [ 0.0003849500000000, -0.0034093600000000, 0.0065289900000000 ] - [ 0.0007974400000000, -0.0000367600000000, 0.0037581400000000 ] - [ 0.0005390300000000, -0.0002794800000000, 0.0043279800000000 ] - [ 0.0009435500000000, -0.0004153400000000, 0.0043285100000000 ] - [ 0.0022872200000000, 0.0030041500000000, 0.0057385300000000 ] - [ -0.0012726500000000, 0.0011430400000000, 0.0043257100000000 ] - [ -0.0006211100000000, 0.0002593000000000, -0.0036358400000000 ] - [ -0.0017612500000000, -0.0014557600000000, 0.0030196100000000 ] - [ -0.0008945000000000, -0.0000542900000000, -0.0039201300000000 ] - [ -0.0008264100000000, -0.0015383500000000, -0.0048808700000000 ]- atom: 1 displacement: [ -0.0054500108914530, 0.0000000000000000, 0.0083843533610556 ] forces: - [ 0.1401310800000000, 0.0184348700000000, -0.2089042600000000 ] - [ -0.0015997800000000, 0.0011217800000000, 0.0001482500000000 ] - [ -0.0001405300000000, -0.0007735100000000, 0.0004300800000000 ] - [ -0.0000425000000000, -0.0006731100000000, 0.0007018400000000 ] - [ 0.0001029500000000, 0.0000007700000000, -0.0018584000000000 ] - [ -0.0003210500000000, -0.0006643500000000, -0.0008454600000000 ] - [ 0.0018244000000000, -0.0013453800000000, -0.0007402300000000 ] - [ -0.0012855800000000, -0.0015554200000000, -0.0014678300000000 ] - [ -0.0002436600000000, 0.0006042500000000, -0.0005599700000000 ] - [ 0.0014324500000000, 0.0008608700000000, -0.0009098700000000 ] - [ -0.0009745200000000, -0.0003259200000000, 0.0002020400000000 ] - [ 0.0056988300000000, 0.0241754900000000, 0.0202349500000000 ] - [ -0.0023527900000000, 0.0014614400000000, 0.0026177100000000 ] - [ 0.0020183200000000, 0.0009786800000000, -0.0007313800000000 ] - [ -0.0001238300000000, 0.0008878700000000, 0.0015527900000000 ] - [ 0.0001644000000000, 0.0003599100000000, 0.0012596600000000 ] - [ 0.0015738900000000, 0.0000674300000000, -0.0023653600000000 ] - [ 0.0003960500000000, 0.0009103000000000, 0.0000847900000000 ] - [ 0.0011585400000000, 0.0005872000000000, -0.0012445600000000 ] - [ 0.0007983600000000, 0.0012044600000000, -0.0011430000000000 ] - [ -0.0009378100000000, 0.0011935400000000, 0.0008008900000000 ] - [ -0.0012682300000000, 0.0012537500000000, 0.0008215500000000 ] - [ -0.0003937200000000, 0.0013134500000000, 0.0005591700000000 ] - [ -0.0010690000000000, 0.0020447500000000, 0.0067216000000000 ] - [ -0.0017812500000000, -0.0018374700000000, 0.0018713400000000 ] - [ -0.0008379300000000, -0.0010972500000000, 0.0009451200000000 ] - [ -0.0017017400000000, -0.0004286500000000, 0.0008237200000000 ] - [ -0.0006490900000000, -0.0008988900000000, 0.0011830400000000 ] - [ -0.0033653200000000, -0.0314136900000000, 0.1085472200000000 ] - [ 0.0016202500000000, -0.0012595700000000, -0.0002403600000000 ] - [ 0.0009539400000000, -0.0012771700000000, -0.0006415900000000 ] - [ 0.0010321700000000, -0.0010875000000000, -0.0008310000000000 ] - [ 0.0047624000000000, 0.0011901300000000, -0.0021665200000000 ] - [ 0.0025673300000000, 0.0013385400000000, -0.0012412200000000 ] - [ 0.0035795200000000, 0.0014995500000000, -0.0017901500000000 ] - [ 0.0029513800000000, 0.0015827700000000, -0.0015176200000000 ] - [ -0.0030938500000000, 0.0014960000000000, 0.0012614900000000 ] - [ -0.0034726900000000, 0.0007871600000000, 0.0015662400000000 ] - [ -0.0018067400000000, 0.0010751400000000, 0.0014814300000000 ] - [ -0.0112942800000000, -0.0056185000000000, 0.0022626500000000 ] - [ -0.0035535700000000, -0.0014997900000000, 0.0015839200000000 ] - [ -0.0028940100000000, -0.0014746400000000, 0.0012369400000000 ] - [ -0.0041453200000000, -0.0004212500000000, 0.0002059100000000 ] - [ -0.0028919200000000, -0.0015485800000000, 0.0009786300000000 ] - [ -0.0891735700000000, -0.0329802000000000, 0.0531558000000000 ] - [ 0.0043481700000000, -0.0015372400000000, -0.0016093200000000 ] - [ 0.0031686600000000, -0.0014039000000000, -0.0012039200000000 ] - [ 0.0032891600000000, -0.0013835400000000, -0.0013434600000000 ] - [ 0.0036405100000000, -0.0030008400000000, -0.0058975300000000 ] - [ 0.0055774700000000, -0.0019332700000000, -0.0074821200000000 ] - [ 0.0045951500000000, -0.0022367900000000, -0.0063464400000000 ] - [ 0.0048238500000000, -0.0021952100000000, -0.0064125000000000 ] - [ -0.0059065300000000, -0.0027027000000000, 0.0066378200000000 ] - [ -0.0046082100000000, -0.0022875500000000, 0.0061292100000000 ] - [ -0.0054625500000000, -0.0013864600000000, 0.0075012200000000 ] - [ -0.0043031700000000, -0.0022855900000000, 0.0058471600000000 ] - [ -0.0043992400000000, 0.0023908700000000, 0.0059402000000000 ] - [ -0.0045373300000000, 0.0024070700000000, 0.0067367600000000 ] - [ -0.0036042500000000, 0.0029082000000000, 0.0055750700000000 ] - [ -0.0052204300000000, 0.0020288600000000, 0.0062587400000000 ] - [ 0.0059194600000000, 0.0010387900000000, -0.0055163900000000 ] - [ -0.0339684800000000, 0.0280510100000000, 0.0069917300000000 ] - [ 0.0047297900000000, 0.0023151300000000, -0.0062172900000000 ] - [ 0.0046766000000000, 0.0028275800000000, -0.0056721300000000 ] - [ 0.0026423900000000, 0.0030349100000000, -0.0119661600000000 ] - [ -0.0096488200000000, -0.0001913400000000, -0.0020943400000000 ] - [ -0.0006606400000000, -0.0004970200000000, -0.0043822000000000 ] - [ -0.0009234100000000, -0.0001179000000000, -0.0042052300000000 ] - [ 0.0013402300000000, 0.0032589600000000, 0.0049728700000000 ] - [ 0.0006755800000000, -0.0004534500000000, 0.0039703400000000 ] - [ -0.0015651500000000, -0.0059471600000000, 0.0029508600000000 ] - [ 0.0010037600000000, 0.0000514100000000, 0.0036301700000000 ] - [ 0.0008182200000000, -0.0001556100000000, 0.0043379600000000 ] - [ 0.0006874500000000, 0.0003688200000000, 0.0042046300000000 ] - [ -0.0016731700000000, 0.0043655700000000, 0.0099587200000000 ] - [ 0.0012405700000000, -0.0003822700000000, 0.0057454300000000 ] - [ -0.0014773900000000, 0.0001305900000000, -0.0033982900000000 ] - [ 0.0051356300000000, -0.0041236800000000, -0.0002119700000000 ] - [ -0.0010131700000000, 0.0001299100000000, -0.0036493600000000 ] - [ -0.0006926100000000, 0.0006645900000000, -0.0038202400000000 ]- atom: 1 displacement: [ 0.0054500108914530, 0.0000000000000000, -0.0083843533610556 ] forces: - [ -0.1449362700000000, -0.0200395500000000, 0.2081866700000000 ] - [ 0.0016644700000000, -0.0023317400000000, 0.0012923800000000 ] - [ 0.0002030900000000, -0.0004450400000000, 0.0010179500000000 ] - [ 0.0001036400000000, -0.0005440900000000, 0.0007457300000000 ] - [ -0.0001655800000000, -0.0012156900000000, 0.0004259600000000 ] - [ 0.0002592600000000, -0.0005539000000000, -0.0006107700000000 ] - [ -0.0018954200000000, 0.0001269000000000, -0.0006992400000000 ] - [ 0.0012236400000000, 0.0003369100000000, 0.0000207400000000 ] - [ 0.0001844500000000, 0.0006112200000000, -0.0008865100000000 ] - [ -0.0015060600000000, 0.0003566100000000, -0.0005330600000000 ] - [ 0.0009218600000000, 0.0015501800000000, -0.0016513800000000 ] - [ -0.0057800600000000, -0.0229302500000000, -0.0214753400000000 ] - [ 0.0024087200000000, -0.0002326600000000, -0.0011643800000000 ] - [ -0.0019580700000000, 0.0002481600000000, 0.0021839100000000 ] - [ 0.0001856400000000, 0.0003263600000000, -0.0001053100000000 ] - [ -0.0001031600000000, 0.0008567900000000, 0.0001851300000000 ] - [ 0.0004143900000000, 0.0021565600000000, 0.0006556900000000 ] - [ 0.0016031400000000, 0.0013108200000000, -0.0017918400000000 ] - [ 0.0008341600000000, 0.0016420900000000, -0.0004638100000000 ] - [ 0.0011965300000000, 0.0010243500000000, -0.0005622400000000 ] - [ -0.0010563100000000, 0.0010336000000000, 0.0009077300000000 ] - [ -0.0007246500000000, 0.0009741500000000, 0.0008853800000000 ] - [ -0.0016021700000000, 0.0009114100000000, 0.0011492300000000 ] - [ -0.0009604900000000, 0.0001833300000000, -0.0051226900000000 ] - [ -0.0002116300000000, -0.0004020800000000, -0.0001867000000000 ] - [ -0.0011536400000000, -0.0011297300000000, 0.0007670500000000 ] - [ -0.0002924300000000, -0.0017961000000000, 0.0008822600000000 ] - [ -0.0013431300000000, -0.0013246200000000, 0.0005229800000000 ] - [ 0.0060395000000000, 0.0275076900000000, -0.1062152200000000 ] - [ 0.0003698800000000, -0.0009697500000000, -0.0014647900000000 ] - [ 0.0010402800000000, -0.0009477400000000, -0.0010670300000000 ] - [ 0.0009609200000000, -0.0011387900000000, -0.0008770200000000 ] - [ 0.0017025100000000, 0.0015826300000000, -0.0005018200000000 ] - [ 0.0038831900000000, 0.0014418100000000, -0.0014210700000000 ] - [ 0.0028704400000000, 0.0012861000000000, -0.0008689700000000 ] - [ 0.0035004000000000, 0.0012006800000000, -0.0011412100000000 ] - [ -0.0033574400000000, 0.0012883800000000, 0.0013971800000000 ] - [ -0.0029752400000000, 0.0020041200000000, 0.0010891200000000 ] - [ -0.0046595600000000, 0.0017115800000000, 0.0011806200000000 ] - [ 0.0047936000000000, 0.0083665500000000, 0.0003959000000000 ] - [ -0.0028943300000000, -0.0012848900000000, 0.0010759100000000 ] - [ -0.0035594500000000, -0.0013103500000000, 0.0014273400000000 ] - [ -0.0022973900000000, -0.0023689000000000, 0.0024542000000000 ] - [ -0.0035623700000000, -0.0012334800000000, 0.0016821900000000 ] - [ 0.1001133800000000, 0.0320539500000000, -0.0575701200000000 ] - [ 0.0021062000000000, -0.0012499600000000, -0.0010450500000000 ] - [ 0.0032829200000000, -0.0013803400000000, -0.0014540000000000 ] - [ 0.0031610100000000, -0.0014003200000000, -0.0013142600000000 ] - [ 0.0057454400000000, -0.0016284500000000, -0.0065093300000000 ] - [ 0.0038111300000000, -0.0026930200000000, -0.0049055100000000 ] - [ 0.0047981800000000, -0.0023834600000000, -0.0060456800000000 ] - [ 0.0045694600000000, -0.0024239100000000, -0.0059789300000000 ] - [ -0.0034778700000000, -0.0019276900000000, 0.0057523700000000 ] - [ -0.0047853500000000, -0.0023324700000000, 0.0062628900000000 ] - [ -0.0039146900000000, -0.0032765800000000, 0.0048956100000000 ] - [ -0.0050917600000000, -0.0023361400000000, 0.0065457700000000 ] - [ -0.0049954900000000, 0.0022298800000000, 0.0064547700000000 ] - [ -0.0048564600000000, 0.0022123200000000, 0.0056537100000000 ] - [ -0.0057812500000000, 0.0017186000000000, 0.0068148700000000 ] - [ -0.0041703100000000, 0.0025987300000000, 0.0061310100000000 ] - [ 0.0034629300000000, 0.0035768300000000, -0.0068702100000000 ] - [ 0.0432374400000000, -0.0231752500000000, -0.0195738500000000 ] - [ 0.0046620100000000, 0.0023063500000000, -0.0061734400000000 ] - [ 0.0047154800000000, 0.0017960900000000, -0.0067205000000000 ] - [ -0.0042179100000000, -0.0033490000000000, 0.0034841300000000 ] - [ 0.0079983000000000, -0.0001099900000000, -0.0063910600000000 ] - [ -0.0009234800000000, 0.0001831900000000, -0.0041112700000000 ] - [ -0.0006587500000000, -0.0001988600000000, -0.0042894900000000 ] - [ 0.0002303000000000, -0.0035782400000000, 0.0034989600000000 ] - [ 0.0009107800000000, 0.0001394400000000, 0.0045218200000000 ] - [ 0.0031481500000000, 0.0056206900000000, 0.0055525700000000 ] - [ 0.0005798000000000, -0.0003665500000000, 0.0048637900000000 ] - [ 0.0007646400000000, 0.0004690700000000, 0.0041553800000000 ] - [ 0.0008973800000000, -0.0000557000000000, 0.0042910200000000 ] - [ 0.0032766400000000, -0.0040612200000000, -0.0014832700000000 ] - [ 0.0003386400000000, 0.0006990300000000, 0.0027474800000000 ] - [ -0.0001055100000000, 0.0001837100000000, -0.0050917500000000 ] - [ -0.0067418600000000, 0.0044703700000000, -0.0083038300000000 ] - [ -0.0005690100000000, 0.0001838200000000, -0.0048444100000000 ] - [ -0.0008893400000000, -0.0003545400000000, -0.0046710000000000 ]- atom: 17 displacement: [ 0.0099999779583219, 0.0000000000000000, -0.0000209960252616 ] forces: - [ -0.0004155900000000, -0.0009528200000000, 0.0011286300000000 ] - [ 0.0002705500000000, 0.0002240500000000, 0.0001505500000000 ] - [ -0.0000368900000000, -0.0006010900000000, 0.0008746600000000 ] - [ -0.0000331500000000, -0.0006597300000000, 0.0004433500000000 ] - [ -0.0007822600000000, -0.0004459300000000, -0.0004893600000000 ] - [ 0.0014684100000000, 0.0014357900000000, 0.0001825900000000 ] - [ -0.0000947800000000, -0.0005790000000000, -0.0006948100000000 ] - [ 0.0002082200000000, -0.0007364400000000, -0.0008937500000000 ] - [ 0.0006400100000000, 0.0003862300000000, -0.0012128800000000 ] - [ -0.0002231900000000, 0.0005741200000000, -0.0006641200000000 ] - [ -0.0000259500000000, 0.0008549400000000, -0.0015623100000000 ] - [ 0.0000198000000000, 0.0004820400000000, -0.0002793900000000 ] - [ 0.0234168500000000, 0.0030145800000000, 0.0102319600000000 ] - [ -0.0009730200000000, 0.0002669000000000, 0.0008260300000000 ] - [ 0.0001822300000000, 0.0007085400000000, 0.0007707300000000 ] - [ -0.0000571700000000, 0.0006254600000000, 0.0007090800000000 ] - [ -0.0370654900000000, 0.0002841100000000, -0.0118519700000000 ] - [ 0.0029008200000000, 0.0011194100000000, -0.0007860700000000 ] - [ 0.0009189400000000, 0.0011101200000000, -0.0008776500000000 ] - [ 0.0010499500000000, 0.0010826500000000, -0.0008432600000000 ] - [ -0.0010357000000000, 0.0014823000000000, 0.0010410100000000 ] - [ -0.0008659400000000, 0.0010161000000000, 0.0007272700000000 ] - [ -0.0010361600000000, 0.0004458900000000, 0.0014513800000000 ] - [ -0.0008667200000000, 0.0015177400000000, 0.0005366900000000 ] - [ -0.0008043000000000, -0.0011046700000000, 0.0007414900000000 ] - [ -0.0011457000000000, -0.0014612500000000, 0.0025693700000000 ] - [ -0.0009894100000000, -0.0011530300000000, 0.0008371400000000 ] - [ -0.0010070500000000, -0.0011197300000000, 0.0009133000000000 ] - [ 0.0015807800000000, -0.0010763100000000, -0.0021228700000000 ] - [ 0.0011182900000000, -0.0014822700000000, -0.0000500600000000 ] - [ 0.0010004700000000, -0.0010752600000000, -0.0009610700000000 ] - [ 0.0009880300000000, -0.0011232900000000, -0.0006388700000000 ] - [ 0.0019433700000000, -0.0020746500000000, -0.0112310000000000 ] - [ 0.0038597200000000, 0.0013882300000000, -0.0012622500000000 ] - [ 0.0031460000000000, 0.0013811600000000, -0.0013454700000000 ] - [ 0.0032903000000000, 0.0013703400000000, -0.0013207500000000 ] - [ -0.0035332500000000, 0.0011214200000000, 0.0012800100000000 ] - [ -0.0032390400000000, 0.0014905300000000, 0.0012611500000000 ] - [ -0.0033866500000000, 0.0012990200000000, 0.0014810800000000 ] - [ -0.0031431900000000, 0.0014591400000000, 0.0012499300000000 ] - [ -0.0026007800000000, -0.0012793100000000, 0.0009028800000000 ] - [ -0.0032382200000000, -0.0019794500000000, 0.0038683800000000 ] - [ -0.0031891300000000, -0.0014215400000000, 0.0013068000000000 ] - [ -0.0032878900000000, -0.0011992200000000, 0.0014170300000000 ] - [ 0.0045380700000000, -0.0005625700000000, -0.0023552400000000 ] - [ 0.0033990700000000, -0.0018244300000000, -0.0005201100000000 ] - [ 0.0032853200000000, -0.0014278200000000, -0.0014555400000000 ] - [ 0.0032332600000000, -0.0013813700000000, -0.0012334500000000 ] - [ 0.0055466300000000, -0.0023492300000000, -0.0068472000000000 ] - [ 0.0045011400000000, 0.0034336900000000, 0.0021479500000000 ] - [ 0.0047452100000000, -0.0023025300000000, -0.0062028100000000 ] - [ 0.0046139400000000, -0.0024316800000000, -0.0061065900000000 ] - [ -0.0040620900000000, -0.0028286900000000, 0.0053839000000000 ] - [ -0.0047490600000000, -0.0017579100000000, 0.0066447600000000 ] - [ -0.0047146600000000, -0.0022677200000000, 0.0060630600000000 ] - [ -0.0045820000000000, -0.0025054700000000, 0.0063973900000000 ] - [ -0.0059308900000000, 0.0017217200000000, 0.0055722600000000 ] - [ -0.0043323900000000, 0.0024696600000000, 0.0061089300000000 ] - [ -0.0049135700000000, 0.0024519800000000, 0.0062716900000000 ] - [ -0.0046602500000000, 0.0022574200000000, 0.0061764300000000 ] - [ 0.0050494700000000, 0.0018414300000000, -0.0050603400000000 ] - [ 0.0047665200000000, 0.0024412700000000, -0.0067388700000000 ] - [ 0.0046895400000000, 0.0023499700000000, -0.0060741500000000 ] - [ 0.0047426700000000, 0.0022261600000000, -0.0062759900000000 ] - [ -0.0007729400000000, -0.0000842200000000, -0.0041326400000000 ] - [ 0.0005441000000000, -0.0000251400000000, -0.0046332400000000 ] - [ -0.0007864500000000, -0.0001836500000000, -0.0041316000000000 ] - [ -0.0007986700000000, -0.0000377600000000, -0.0043935700000000 ] - [ 0.0008471600000000, -0.0009191600000000, 0.0050778400000000 ] - [ 0.0001009000000000, -0.0003243100000000, 0.0037216000000000 ] - [ 0.0008968400000000, -0.0000797300000000, 0.0042695200000000 ] - [ 0.0007133000000000, -0.0001192100000000, 0.0041015200000000 ] - [ 0.0020048400000000, -0.0012433700000000, 0.0048867200000000 ] - [ 0.0004975300000000, 0.0000009500000000, 0.0041504700000000 ] - [ 0.0016180200000000, -0.0002923400000000, 0.0048046400000000 ] - [ 0.0003926000000000, 0.0003817300000000, 0.0042232200000000 ] - [ 0.0086256900000000, -0.0021532100000000, -0.0063182800000000 ] - [ -0.0023659800000000, 0.0005396700000000, -0.0029180800000000 ] - [ -0.0007489100000000, 0.0001853400000000, -0.0041811700000000 ] - [ -0.0008600800000000, 0.0001847100000000, -0.0042376200000000 ]- atom: 17 displacement: [ -0.0099999779583219, 0.0000000000000000, 0.0000209960252616 ] forces: - [ 0.0004749900000000, -0.0002620900000000, 0.0003160900000000 ] - [ -0.0002013900000000, -0.0014327900000000, 0.0012873100000000 ] - [ 0.0001001900000000, -0.0006122700000000, 0.0005740300000000 ] - [ 0.0000939600000000, -0.0005611600000000, 0.0009984900000000 ] - [ 0.0007193000000000, -0.0007734300000000, -0.0009562200000000 ] - [ -0.0015488100000000, -0.0025811500000000, -0.0016194400000000 ] - [ 0.0000357900000000, -0.0006380700000000, -0.0007516500000000 ] - [ -0.0002678000000000, -0.0004816700000000, -0.0005549300000000 ] - [ -0.0007134900000000, 0.0008321000000000, -0.0002153100000000 ] - [ 0.0001558100000000, 0.0006469700000000, -0.0007935900000000 ] - [ -0.0000340900000000, 0.0003629800000000, 0.0001134400000000 ] - [ -0.0000801600000000, 0.0007358800000000, -0.0011701900000000 ] - [ -0.0232197100000000, -0.0016532900000000, -0.0083027200000000 ] - [ 0.0010290700000000, 0.0009553800000000, 0.0006386300000000 ] - [ -0.0001222700000000, 0.0005083000000000, 0.0006764800000000 ] - [ 0.0001171800000000, 0.0005915900000000, 0.0007371000000000 ] - [ 0.0384571100000000, 0.0019887300000000, 0.0097097400000000 ] - [ -0.0009068700000000, 0.0011115800000000, -0.0009290100000000 ] - [ 0.0010745600000000, 0.0011175500000000, -0.0008301400000000 ] - [ 0.0009446500000000, 0.0011442100000000, -0.0008641800000000 ] - [ -0.0009563700000000, 0.0007479900000000, 0.0006641900000000 ] - [ -0.0011259800000000, 0.0012099900000000, 0.0009814700000000 ] - [ -0.0009585400000000, 0.0017774400000000, 0.0002580300000000 ] - [ -0.0011259800000000, 0.0007062000000000, 0.0011722400000000 ] - [ -0.0011893900000000, -0.0011212800000000, 0.0009632900000000 ] - [ -0.0008357600000000, -0.0007757600000000, -0.0008353800000000 ] - [ -0.0010041100000000, -0.0010738800000000, 0.0008698800000000 ] - [ -0.0009859200000000, -0.0011072700000000, 0.0007942200000000 ] - [ 0.0004088800000000, -0.0011498500000000, 0.0004236900000000 ] - [ 0.0008769400000000, -0.0007469200000000, -0.0016483200000000 ] - [ 0.0009924700000000, -0.0011533700000000, -0.0007471900000000 ] - [ 0.0010080500000000, -0.0011032200000000, -0.0010671700000000 ] - [ 0.0045288800000000, 0.0048279500000000, 0.0085344700000000 ] - [ 0.0025952400000000, 0.0013934500000000, -0.0014022000000000 ] - [ 0.0033048200000000, 0.0014023300000000, -0.0013136400000000 ] - [ 0.0031616600000000, 0.0014133200000000, -0.0013376600000000 ] - [ -0.0028940900000000, 0.0016730800000000, 0.0013793500000000 ] - [ -0.0032081700000000, 0.0012933200000000, 0.0013979800000000 ] - [ -0.0030656500000000, 0.0014842400000000, 0.0011772000000000 ] - [ -0.0033075900000000, 0.0013251900000000, 0.0014093600000000 ] - [ -0.0038504600000000, -0.0015028500000000, 0.0017513400000000 ] - [ -0.0032145500000000, -0.0008018100000000, -0.0012484000000000 ] - [ -0.0032621500000000, -0.0013626500000000, 0.0013513900000000 ] - [ -0.0031629200000000, -0.0015834000000000, 0.0012419300000000 ] - [ 0.0019096700000000, -0.0022253200000000, -0.0002933900000000 ] - [ 0.0030537700000000, -0.0009645900000000, -0.0021279300000000 ] - [ 0.0031637600000000, -0.0013582500000000, -0.0012029900000000 ] - [ 0.0032232600000000, -0.0013991500000000, -0.0014237400000000 ] - [ 0.0038488600000000, -0.0022755000000000, -0.0055528700000000 ] - [ 0.0049124100000000, -0.0080898400000000, -0.0145504700000000 ] - [ 0.0046483400000000, -0.0023184400000000, -0.0061891900000000 ] - [ 0.0047795500000000, -0.0021887500000000, -0.0062871600000000 ] - [ -0.0053188600000000, -0.0017999900000000, 0.0070187300000000 ] - [ -0.0046412300000000, -0.0028617400000000, 0.0057478700000000 ] - [ -0.0046767200000000, -0.0023536600000000, 0.0063287700000000 ] - [ -0.0048106500000000, -0.0021162200000000, 0.0059944400000000 ] - [ -0.0034629900000000, 0.0028836800000000, 0.0068242200000000 ] - [ -0.0050586000000000, 0.0021530200000000, 0.0062822300000000 ] - [ -0.0044791300000000, 0.0021701700000000, 0.0061204900000000 ] - [ -0.0047323900000000, 0.0023630900000000, 0.0062149800000000 ] - [ 0.0043383300000000, 0.0027805400000000, -0.0073293300000000 ] - [ 0.0046266300000000, 0.0021788300000000, -0.0056487300000000 ] - [ 0.0047030000000000, 0.0022733400000000, -0.0063165700000000 ] - [ 0.0046508000000000, 0.0023920100000000, -0.0061166500000000 ] - [ -0.0008099000000000, -0.0002272000000000, -0.0043578500000000 ] - [ -0.0021256900000000, -0.0002973000000000, -0.0038726100000000 ] - [ -0.0007932000000000, -0.0001328200000000, -0.0043624400000000 ] - [ -0.0007882600000000, -0.0002710300000000, -0.0041028700000000 ] - [ 0.0007464200000000, 0.0006053700000000, 0.0034137400000000 ] - [ 0.0014718800000000, 0.0000144300000000, 0.0047684500000000 ] - [ 0.0006876900000000, -0.0002337700000000, 0.0042238600000000 ] - [ 0.0008693000000000, -0.0001957700000000, 0.0043903500000000 ] - [ -0.0003964100000000, 0.0015417700000000, 0.0036289300000000 ] - [ 0.0010831800000000, 0.0003085400000000, 0.0043407000000000 ] - [ -0.0000321900000000, 0.0005984100000000, 0.0036921300000000 ] - [ 0.0011893900000000, -0.0000641700000000, 0.0042690800000000 ] - [ -0.0096587100000000, 0.0023490800000000, -0.0021984700000000 ] - [ 0.0005985900000000, -0.0002681300000000, -0.0055932700000000 ] - [ -0.0008331700000000, 0.0001277200000000, -0.0043103400000000 ] - [ -0.0007241000000000, 0.0001300100000000, -0.0042560800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002329300000000, -0.0004242300000000, -0.0006886300000000 ] - [ -0.0003050900000000, 0.0005679500000000, 0.0002641900000000 ] - [ 0.0005356000000000, -0.0006073900000000, 0.0004198000000000 ] - [ 0.0000347300000000, -0.0008416000000000, 0.0008332800000000 ] - [ 0.0000296500000000, -0.0002955000000000, -0.0009255800000000 ] - [ 0.0000470800000000, -0.0005411100000000, -0.0017691500000000 ] - [ 0.0000058600000000, -0.0008236200000000, -0.0007962700000000 ] - [ -0.0001239600000000, -0.0012283100000000, -0.0009521800000000 ] - [ -0.0003165700000000, 0.0006783200000000, -0.0017694000000000 ] - [ 0.0004782800000000, 0.0003127400000000, -0.0003732300000000 ] - [ 0.0000751900000000, 0.0001374500000000, 0.0001582100000000 ] - [ 0.0000668300000000, 0.0003596900000000, -0.0004086700000000 ] - [ 0.0021357900000000, 0.0342004100000000, 0.0369513300000000 ] - [ 0.0000058700000000, 0.0009837900000000, 0.0008801200000000 ] - [ -0.0004796700000000, -0.0001796100000000, 0.0005908200000000 ] - [ 0.0000109300000000, 0.0003912100000000, 0.0006799100000000 ] - [ 0.0001716000000000, -0.0440917500000000, -0.0470298300000000 ] - [ 0.0010016300000000, 0.0008511900000000, -0.0008019100000000 ] - [ 0.0009936500000000, 0.0015825600000000, -0.0007846900000000 ] - [ 0.0009662400000000, 0.0012744000000000, -0.0008463500000000 ] - [ -0.0003270400000000, 0.0014444600000000, 0.0012261600000000 ] - [ -0.0014049300000000, 0.0012560000000000, 0.0009353900000000 ] - [ -0.0013625800000000, 0.0014423600000000, 0.0004840700000000 ] - [ -0.0008999100000000, 0.0012573500000000, 0.0007909600000000 ] - [ -0.0009876800000000, -0.0012838300000000, 0.0009340100000000 ] - [ -0.0013397700000000, -0.0018099900000000, -0.0007322100000000 ] - [ -0.0010362300000000, -0.0009288000000000, 0.0008946000000000 ] - [ -0.0010029900000000, -0.0007249600000000, 0.0009417800000000 ] - [ 0.0009594700000000, -0.0005674600000000, -0.0006369700000000 ] - [ 0.0013668300000000, -0.0015645800000000, 0.0000074300000000 ] - [ 0.0009578600000000, -0.0011759000000000, -0.0006793600000000 ] - [ 0.0010068600000000, -0.0010210700000000, -0.0008260900000000 ] - [ 0.0010197600000000, -0.0003328200000000, 0.0059707100000000 ] - [ 0.0032417700000000, 0.0011091000000000, -0.0014565100000000 ] - [ 0.0032400800000000, 0.0016945000000000, -0.0013672000000000 ] - [ 0.0031986600000000, 0.0015449300000000, -0.0013427700000000 ] - [ -0.0032151700000000, 0.0013604400000000, 0.0019672500000000 ] - [ -0.0035668100000000, 0.0013330400000000, 0.0013962100000000 ] - [ -0.0032744200000000, 0.0015156600000000, 0.0011115600000000 ] - [ -0.0032404400000000, 0.0015407900000000, 0.0013475500000000 ] - [ -0.0032833100000000, -0.0017064600000000, 0.0013753300000000 ] - [ -0.0039802500000000, -0.0017514200000000, -0.0005902900000000 ] - [ -0.0032929800000000, -0.0012392200000000, 0.0013217400000000 ] - [ -0.0032538700000000, -0.0008988000000000, 0.0014368100000000 ] - [ 0.0044690200000000, -0.0006337900000000, -0.0016865400000000 ] - [ 0.0033348800000000, -0.0016207200000000, -0.0012423000000000 ] - [ 0.0027819000000000, -0.0010966900000000, -0.0006802300000000 ] - [ 0.0032507200000000, -0.0012761700000000, -0.0013144900000000 ] - [ 0.0047000600000000, -0.0025635900000000, -0.0063134800000000 ] - [ 0.0100990700000000, 0.0011396300000000, 0.0044699800000000 ] - [ 0.0047744100000000, -0.0021081000000000, -0.0062006500000000 ] - [ 0.0048990000000000, -0.0012665100000000, -0.0067752100000000 ] - [ -0.0058991500000000, -0.0018911500000000, 0.0066678700000000 ] - [ -0.0045892800000000, -0.0025096800000000, 0.0062687700000000 ] - [ -0.0046685400000000, -0.0020488600000000, 0.0061094900000000 ] - [ -0.0048561500000000, -0.0020063300000000, 0.0059836200000000 ] - [ -0.0051671900000000, 0.0022283400000000, 0.0039159900000000 ] - [ -0.0048386100000000, 0.0020468000000000, 0.0062677000000000 ] - [ -0.0045424500000000, 0.0029869500000000, 0.0063019100000000 ] - [ -0.0046210100000000, 0.0025105900000000, 0.0062086100000000 ] - [ 0.0047051400000000, 0.0017683300000000, -0.0070034800000000 ] - [ 0.0047168500000000, 0.0020317700000000, -0.0058786900000000 ] - [ 0.0046380300000000, 0.0025408100000000, -0.0061670700000000 ] - [ 0.0044830600000000, 0.0026773700000000, -0.0061160300000000 ] - [ -0.0006407600000000, 0.0000108100000000, -0.0042483500000000 ] - [ -0.0006896700000000, -0.0004995700000000, -0.0059616500000000 ] - [ -0.0008556600000000, -0.0002790900000000, -0.0045243500000000 ] - [ -0.0007351600000000, -0.0006914800000000, -0.0040683200000000 ] - [ 0.0007033200000000, 0.0013306300000000, 0.0036099100000000 ] - [ 0.0011810700000000, 0.0003934300000000, 0.0041611900000000 ] - [ 0.0007885700000000, -0.0007287900000000, 0.0042075800000000 ] - [ 0.0007427800000000, -0.0005796800000000, 0.0042806100000000 ] - [ -0.0002141600000000, 0.0058119300000000, 0.0029682700000000 ] - [ 0.0007425700000000, 0.0002966500000000, 0.0045011100000000 ] - [ 0.0004764400000000, -0.0024969200000000, 0.0049696100000000 ] - [ 0.0008566800000000, 0.0000284800000000, 0.0041653300000000 ] - [ -0.0027498000000000, 0.0019553000000000, -0.0031253000000000 ] - [ -0.0003212300000000, 0.0025528700000000, -0.0035275800000000 ] - [ -0.0008821400000000, -0.0003957200000000, -0.0042090300000000 ] - [ -0.0006962400000000, -0.0004177600000000, -0.0041567400000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002871800000000, -0.0007862400000000, 0.0021402100000000 ] - [ 0.0003648100000000, -0.0017954100000000, 0.0011770700000000 ] - [ -0.0004698500000000, -0.0006074600000000, 0.0010235100000000 ] - [ 0.0000259000000000, -0.0003745000000000, 0.0006122500000000 ] - [ -0.0000898600000000, -0.0009225600000000, -0.0005233800000000 ] - [ -0.0001091500000000, -0.0006246700000000, 0.0003503500000000 ] - [ -0.0000664400000000, -0.0003947500000000, -0.0006517500000000 ] - [ 0.0000635100000000, 0.0000087700000000, -0.0004962700000000 ] - [ 0.0002545200000000, 0.0005428800000000, 0.0003144300000000 ] - [ -0.0005311500000000, 0.0009004900000000, -0.0010678200000000 ] - [ -0.0001340500000000, 0.0010777600000000, -0.0016081500000000 ] - [ -0.0001246300000000, 0.0008533600000000, -0.0010403300000000 ] - [ -0.0021151800000000, -0.0328436200000000, -0.0360577300000000 ] - [ 0.0000537900000000, 0.0002347000000000, 0.0005653900000000 ] - [ 0.0005350100000000, 0.0013906900000000, 0.0008570600000000 ] - [ 0.0000502000000000, 0.0008244900000000, 0.0007665900000000 ] - [ 0.0020734600000000, 0.0457089400000000, 0.0459872500000000 ] - [ 0.0009931700000000, 0.0013741000000000, -0.0009043500000000 ] - [ 0.0010006100000000, 0.0006466500000000, -0.0009233200000000 ] - [ 0.0010273400000000, 0.0009532300000000, -0.0008610000000000 ] - [ -0.0016597100000000, 0.0007844300000000, 0.0004863600000000 ] - [ -0.0005934000000000, 0.0009705100000000, 0.0007720300000000 ] - [ -0.0006262400000000, 0.0007824600000000, 0.0012250700000000 ] - [ -0.0010932000000000, 0.0009717600000000, 0.0009174100000000 ] - [ -0.0010043400000000, -0.0009423200000000, 0.0007742300000000 ] - [ -0.0006472500000000, -0.0004225800000000, 0.0024613000000000 ] - [ -0.0009569800000000, -0.0012969800000000, 0.0008132600000000 ] - [ -0.0009905700000000, -0.0014993800000000, 0.0007652800000000 ] - [ 0.0010319600000000, -0.0016576700000000, -0.0010656500000000 ] - [ 0.0006276400000000, -0.0006571000000000, -0.0017144500000000 ] - [ 0.0010351500000000, -0.0010518800000000, -0.0010261300000000 ] - [ 0.0009864800000000, -0.0012060500000000, -0.0008800500000000 ] - [ 0.0054600300000000, 0.0031475000000000, -0.0086583000000000 ] - [ 0.0032116000000000, 0.0016738600000000, -0.0012007200000000 ] - [ 0.0032117800000000, 0.0010901400000000, -0.0012921200000000 ] - [ 0.0032522200000000, 0.0012393800000000, -0.0013159100000000 ] - [ -0.0032389900000000, 0.0014221900000000, 0.0006873100000000 ] - [ -0.0028914100000000, 0.0014509600000000, 0.0012630000000000 ] - [ -0.0031758900000000, 0.0012688500000000, 0.0015478300000000 ] - [ -0.0032098500000000, 0.0012454500000000, 0.0013117200000000 ] - [ -0.0031685900000000, -0.0010779400000000, 0.0012848400000000 ] - [ -0.0024774600000000, -0.0010405500000000, 0.0032339400000000 ] - [ -0.0031581200000000, -0.0015434800000000, 0.0013370400000000 ] - [ -0.0031977900000000, -0.0018820000000000, 0.0012210500000000 ] - [ 0.0019680800000000, -0.0021676400000000, -0.0009557100000000 ] - [ 0.0031159100000000, -0.0011607100000000, -0.0014147400000000 ] - [ 0.0036636900000000, -0.0016851600000000, -0.0019697200000000 ] - [ 0.0032005000000000, -0.0015071900000000, -0.0013427300000000 ] - [ 0.0046915100000000, -0.0020581700000000, -0.0060789200000000 ] - [ -0.0008009900000000, -0.0057831600000000, -0.0169689100000000 ] - [ 0.0046189600000000, -0.0025119400000000, -0.0061920400000000 ] - [ 0.0044955900000000, -0.0033465500000000, -0.0056243400000000 ] - [ -0.0035033000000000, -0.0027246900000000, 0.0057256700000000 ] - [ -0.0048002500000000, -0.0021145900000000, 0.0061244500000000 ] - [ -0.0047256300000000, -0.0025694800000000, 0.0062834800000000 ] - [ -0.0045363300000000, -0.0026139200000000, 0.0064100300000000 ] - [ -0.0042266400000000, 0.0023938100000000, 0.0084438300000000 ] - [ -0.0045543000000000, 0.0025725900000000, 0.0061251000000000 ] - [ -0.0048492200000000, 0.0016366500000000, 0.0060895800000000 ] - [ -0.0047707400000000, 0.0021118900000000, 0.0061839500000000 ] - [ 0.0046797900000000, 0.0028638900000000, -0.0053917700000000 ] - [ 0.0046760000000000, 0.0025882400000000, -0.0065141900000000 ] - [ 0.0047549200000000, 0.0020800200000000, -0.0062241400000000 ] - [ 0.0049067000000000, 0.0019462300000000, -0.0062753200000000 ] - [ -0.0009417800000000, -0.0003248600000000, -0.0042423700000000 ] - [ -0.0008960200000000, 0.0001852800000000, -0.0025286100000000 ] - [ -0.0007297400000000, -0.0000333700000000, -0.0039708200000000 ] - [ -0.0008468500000000, 0.0003790300000000, -0.0044255400000000 ] - [ 0.0008845500000000, -0.0016376300000000, 0.0048790100000000 ] - [ 0.0003963600000000, -0.0007049400000000, 0.0043307300000000 ] - [ 0.0007947200000000, 0.0004109700000000, 0.0042856900000000 ] - [ 0.0008407800000000, 0.0002634600000000, 0.0042123800000000 ] - [ 0.0017085600000000, -0.0051375000000000, 0.0055096300000000 ] - [ 0.0008413200000000, 0.0000187400000000, 0.0039937400000000 ] - [ 0.0011116700000000, 0.0028205500000000, 0.0035218000000000 ] - [ 0.0007253000000000, 0.0002830000000000, 0.0043265500000000 ] - [ 0.0011465400000000, -0.0016138000000000, -0.0053554500000000 ] - [ -0.0012684900000000, -0.0022297500000000, -0.0049590600000000 ] - [ -0.0007021300000000, 0.0007070900000000, -0.0042838100000000 ] - [ -0.0008852900000000, 0.0007272100000000, -0.0043357700000000 ]- atom: 17 displacement: [ -0.0054500108914530, 0.0000000000000000, 0.0083843533610556 ] forces: - [ 0.0019009400000000, -0.0007520900000000, 0.0000652600000000 ] - [ -0.0012370100000000, 0.0003434800000000, 0.0012335100000000 ] - [ -0.0000093800000000, -0.0005635400000000, 0.0002022300000000 ] - [ 0.0000124500000000, -0.0006361900000000, 0.0005503300000000 ] - [ 0.0003977700000000, -0.0008793000000000, -0.0011361700000000 ] - [ -0.0019875000000000, 0.0059213900000000, 0.0039264400000000 ] - [ 0.0000110700000000, -0.0006568400000000, -0.0007892800000000 ] - [ -0.0003375800000000, -0.0007863400000000, -0.0007792500000000 ] - [ -0.0016515500000000, 0.0003730200000000, -0.0002220400000000 ] - [ 0.0014327600000000, -0.0002511800000000, 0.0002196700000000 ] - [ -0.0000495800000000, 0.0005639200000000, -0.0003035300000000 ] - [ -0.0000047900000000, 0.0008908100000000, -0.0006024100000000 ] - [ -0.0047369000000000, 0.0299695700000000, 0.1063309900000000 ] - [ 0.0003660100000000, 0.0010068700000000, 0.0011480000000000 ] - [ -0.0001669800000000, 0.0004281600000000, 0.0008355800000000 ] - [ 0.0000555000000000, 0.0005861900000000, 0.0007393300000000 ] - [ 0.0126095600000000, -0.0364177800000000, -0.1313580100000000 ] - [ 0.0000143700000000, 0.0011548200000000, -0.0010489200000000 ] - [ 0.0010197800000000, 0.0011734200000000, -0.0009045700000000 ] - [ 0.0009772500000000, 0.0011362300000000, -0.0008685300000000 ] - [ -0.0004782600000000, 0.0012198900000000, 0.0008455300000000 ] - [ -0.0013335100000000, 0.0012192400000000, 0.0007768800000000 ] - [ -0.0008189100000000, 0.0011701100000000, 0.0006241200000000 ] - [ -0.0011747400000000, 0.0008224500000000, 0.0008797800000000 ] - [ -0.0011945800000000, -0.0010507500000000, 0.0009794900000000 ] - [ 0.0005151200000000, -0.0022575400000000, 0.0040795000000000 ] - [ -0.0010143400000000, -0.0010580900000000, 0.0008756400000000 ] - [ -0.0009411400000000, -0.0010366000000000, 0.0008990200000000 ] - [ -0.0003885700000000, -0.0013166100000000, 0.0013991100000000 ] - [ 0.0016037500000000, -0.0016364900000000, -0.0003910600000000 ] - [ 0.0009060400000000, -0.0012798100000000, -0.0005804700000000 ] - [ 0.0011827300000000, -0.0011306200000000, -0.0007563300000000 ] - [ 0.0021797900000000, 0.0055042700000000, 0.0094392600000000 ] - [ 0.0029632800000000, 0.0013203600000000, -0.0015960100000000 ] - [ 0.0032571200000000, 0.0013422200000000, -0.0014104600000000 ] - [ 0.0032212500000000, 0.0014283000000000, -0.0013368200000000 ] - [ -0.0023873300000000, 0.0025014300000000, 0.0026980100000000 ] - [ -0.0039554300000000, 0.0015141500000000, 0.0015036500000000 ] - [ -0.0031044100000000, 0.0013971900000000, 0.0012365200000000 ] - [ -0.0035379100000000, 0.0012540100000000, 0.0014468500000000 ] - [ -0.0036059300000000, -0.0014374700000000, 0.0014485100000000 ] - [ -0.0018522700000000, -0.0025647700000000, -0.0008745900000000 ] - [ -0.0032459300000000, -0.0013577200000000, 0.0013547000000000 ] - [ -0.0031840100000000, -0.0013157700000000, 0.0013187100000000 ] - [ 0.0003637400000000, -0.0021932500000000, -0.0003238000000000 ] - [ 0.0036092400000000, -0.0012206200000000, -0.0015464000000000 ] - [ 0.0030236800000000, -0.0013046400000000, -0.0010617200000000 ] - [ 0.0033754400000000, -0.0013036800000000, -0.0012458500000000 ] - [ 0.0044816400000000, -0.0024957400000000, -0.0062468600000000 ] - [ 0.0073551000000000, -0.0019003400000000, -0.0080585800000000 ] - [ 0.0046819800000000, -0.0022894700000000, -0.0061766900000000 ] - [ 0.0047396700000000, -0.0019111800000000, -0.0066595500000000 ] - [ -0.0064622000000000, -0.0009127500000000, 0.0066415400000000 ] - [ -0.0041328300000000, -0.0027556900000000, 0.0060676100000000 ] - [ -0.0047197800000000, -0.0023463100000000, 0.0062535300000000 ] - [ -0.0047147400000000, -0.0022580700000000, 0.0060711000000000 ] - [ -0.0043520300000000, 0.0003470500000000, 0.0067386100000000 ] - [ -0.0048353200000000, 0.0022352000000000, 0.0062978600000000 ] - [ -0.0045034400000000, 0.0024807000000000, 0.0061139800000000 ] - [ -0.0047027400000000, 0.0023381200000000, 0.0062321700000000 ] - [ 0.0061518300000000, 0.0014375000000000, -0.0061274900000000 ] - [ 0.0040886300000000, 0.0023529500000000, -0.0055390500000000 ] - [ 0.0047656200000000, 0.0023300600000000, -0.0061547700000000 ] - [ 0.0045132000000000, 0.0025917400000000, -0.0060080300000000 ] - [ -0.0008137900000000, -0.0000861500000000, -0.0046698700000000 ] - [ -0.0015796400000000, -0.0012461900000000, -0.0053702400000000 ] - [ -0.0007250100000000, -0.0002651200000000, -0.0045595800000000 ] - [ -0.0008618300000000, 0.0004080300000000, -0.0046241500000000 ] - [ 0.0020486100000000, 0.0010245100000000, 0.0025838500000000 ] - [ -0.0002433300000000, 0.0000360800000000, 0.0038656300000000 ] - [ 0.0008041500000000, -0.0002584700000000, 0.0041418900000000 ] - [ 0.0007684600000000, -0.0002199400000000, 0.0042490700000000 ] - [ 0.0011272800000000, -0.0023484800000000, 0.0060468900000000 ] - [ 0.0008530500000000, 0.0002562100000000, 0.0044133200000000 ] - [ 0.0006995200000000, 0.0008550900000000, 0.0048395500000000 ] - [ 0.0009534000000000, 0.0000186800000000, 0.0042697800000000 ] - [ -0.0083527600000000, 0.0021800800000000, -0.0012363400000000 ] - [ 0.0019340700000000, 0.0004794100000000, -0.0029661500000000 ] - [ -0.0007848500000000, 0.0000340100000000, -0.0041958800000000 ] - [ -0.0007820000000000, 0.0000546400000000, -0.0041535400000000 ]- atom: 17 displacement: [ 0.0054500108914530, 0.0000000000000000, -0.0083843533610556 ] forces: - [ -0.0018447600000000, -0.0004859300000000, 0.0014049800000000 ] - [ 0.0012963500000000, -0.0015562700000000, 0.0002193000000000 ] - [ 0.0000646000000000, -0.0006548800000000, 0.0012422300000000 ] - [ 0.0000495700000000, -0.0005794000000000, 0.0008966700000000 ] - [ -0.0004536100000000, -0.0003402500000000, -0.0003139100000000 ] - [ 0.0018815700000000, -0.0071490100000000, -0.0054723100000000 ] - [ -0.0000711500000000, -0.0005598400000000, -0.0006581900000000 ] - [ 0.0002787700000000, -0.0004301700000000, -0.0006676300000000 ] - [ 0.0015793700000000, 0.0008428000000000, -0.0011998200000000 ] - [ -0.0014918500000000, 0.0014691500000000, -0.0016540500000000 ] - [ -0.0000102500000000, 0.0006511100000000, -0.0011353500000000 ] - [ -0.0000556900000000, 0.0003312000000000, -0.0008439600000000 ] - [ 0.0040155900000000, -0.0304790800000000, -0.1088524400000000 ] - [ -0.0003022200000000, 0.0002120800000000, 0.0003022400000000 ] - [ 0.0002270300000000, 0.0007902300000000, 0.0006103300000000 ] - [ 0.0000063500000000, 0.0006314900000000, 0.0007077000000000 ] - [ -0.0098916800000000, 0.0405615800000000, 0.1337827200000000 ] - [ 0.0019699600000000, 0.0010731300000000, -0.0006599800000000 ] - [ 0.0009745800000000, 0.0010532000000000, -0.0008030000000000 ] - [ 0.0010166300000000, 0.0010902300000000, -0.0008395600000000 ] - [ -0.0015205200000000, 0.0009994300000000, 0.0008540500000000 ] - [ -0.0006586900000000, 0.0010075800000000, 0.0009298300000000 ] - [ -0.0011766500000000, 0.0010635900000000, 0.0010775900000000 ] - [ -0.0008195400000000, 0.0014013600000000, 0.0008249600000000 ] - [ -0.0007986800000000, -0.0011751100000000, 0.0007287700000000 ] - [ -0.0025217200000000, 0.0000429700000000, -0.0023992600000000 ] - [ -0.0009784200000000, -0.0011690200000000, 0.0008320000000000 ] - [ -0.0010522800000000, -0.0011911100000000, 0.0008080700000000 ] - [ 0.0023754700000000, -0.0009173600000000, -0.0031002300000000 ] - [ 0.0003929900000000, -0.0005954300000000, -0.0013109600000000 ] - [ 0.0010882300000000, -0.0009464600000000, -0.0011265400000000 ] - [ 0.0008119000000000, -0.0010961100000000, -0.0009525100000000 ] - [ 0.0043299000000000, -0.0028511200000000, -0.0123267700000000 ] - [ 0.0034856700000000, 0.0014636200000000, -0.0010649100000000 ] - [ 0.0031943900000000, 0.0014405600000000, -0.0012477800000000 ] - [ 0.0032297000000000, 0.0013552600000000, -0.0013220800000000 ] - [ -0.0040472100000000, 0.0003030000000000, -0.0000289400000000 ] - [ -0.0025009600000000, 0.0012708700000000, 0.0011547400000000 ] - [ -0.0033460300000000, 0.0013869200000000, 0.0014198700000000 ] - [ -0.0029157200000000, 0.0015279600000000, 0.0012110500000000 ] - [ -0.0028484600000000, -0.0013456500000000, 0.0012144000000000 ] - [ -0.0045945000000000, -0.0002136400000000, 0.0035490800000000 ] - [ -0.0032045100000000, -0.0014269300000000, 0.0013043100000000 ] - [ -0.0032669500000000, -0.0014684500000000, 0.0013402600000000 ] - [ 0.0060698000000000, -0.0005990500000000, -0.0023303500000000 ] - [ 0.0028411300000000, -0.0015621300000000, -0.0011167000000000 ] - [ 0.0034306600000000, -0.0014804200000000, -0.0016003100000000 ] - [ 0.0030772400000000, -0.0014796000000000, -0.0014135200000000 ] - [ 0.0049043800000000, -0.0021220600000000, -0.0061398700000000 ] - [ 0.0020238600000000, -0.0027093000000000, -0.0042911400000000 ] - [ 0.0047103200000000, -0.0023324400000000, -0.0062156400000000 ] - [ 0.0046527800000000, -0.0027107800000000, -0.0057329300000000 ] - [ -0.0029441400000000, -0.0036939400000000, 0.0057528300000000 ] - [ -0.0052594300000000, -0.0018686600000000, 0.0063199900000000 ] - [ -0.0046714700000000, -0.0022766000000000, 0.0061362300000000 ] - [ -0.0046782500000000, -0.0023622800000000, 0.0063187800000000 ] - [ -0.0050421000000000, 0.0042775900000000, 0.0056571300000000 ] - [ -0.0045587200000000, 0.0023856800000000, 0.0060952200000000 ] - [ -0.0048908400000000, 0.0021413000000000, 0.0062784200000000 ] - [ -0.0046898200000000, 0.0022824700000000, 0.0061599500000000 ] - [ 0.0032469200000000, 0.0031811100000000, -0.0062778800000000 ] - [ 0.0053041100000000, 0.0022688900000000, -0.0068540200000000 ] - [ 0.0046278500000000, 0.0022899200000000, -0.0062379300000000 ] - [ 0.0048792400000000, 0.0020316200000000, -0.0063829700000000 ] - [ -0.0007731700000000, -0.0002285800000000, -0.0038258700000000 ] - [ 0.0000111800000000, 0.0009374600000000, -0.0031160900000000 ] - [ -0.0008575700000000, -0.0000489300000000, -0.0039347900000000 ] - [ -0.0007215500000000, -0.0007199700000000, -0.0038716900000000 ] - [ -0.0004664400000000, -0.0013488700000000, 0.0059096800000000 ] - [ 0.0018263400000000, -0.0003506400000000, 0.0046244000000000 ] - [ 0.0007798200000000, -0.0000514900000000, 0.0043498400000000 ] - [ 0.0008156300000000, -0.0000933900000000, 0.0042447000000000 ] - [ 0.0004359100000000, 0.0026521000000000, 0.0024811900000000 ] - [ 0.0007344500000000, 0.0000575600000000, 0.0040797600000000 ] - [ 0.0008799800000000, -0.0005528600000000, 0.0036552200000000 ] - [ 0.0006330600000000, 0.0002942800000000, 0.0042239900000000 ] - [ 0.0069350200000000, -0.0019134200000000, -0.0072299600000000 ] - [ -0.0035638200000000, -0.0001754100000000, -0.0055137700000000 ] - [ -0.0007971200000000, 0.0002824600000000, -0.0042980000000000 ] - [ -0.0008017900000000, 0.0002602400000000, -0.0043389000000000 ]- atom: 33 displacement: [ 0.0099999779583219, 0.0000000000000000, -0.0000209960252616 ] forces: - [ 0.0000807100000000, -0.0014067600000000, 0.0025813800000000 ] - [ 0.0000759300000000, -0.0003623500000000, -0.0000309900000000 ] - [ -0.0000197100000000, -0.0006325100000000, 0.0011158200000000 ] - [ -0.0000515600000000, -0.0005247400000000, 0.0003438900000000 ] - [ -0.0017897000000000, -0.0001740700000000, -0.0001601600000000 ] - [ 0.0057717800000000, 0.0014813300000000, -0.0064780300000000 ] - [ -0.0002143600000000, -0.0006067100000000, -0.0006863200000000 ] - [ 0.0002399800000000, -0.0007170200000000, -0.0008403300000000 ] - [ 0.0006769200000000, 0.0003372500000000, -0.0006565800000000 ] - [ -0.0001433700000000, 0.0004256100000000, -0.0003998900000000 ] - [ -0.0000094800000000, 0.0005168200000000, -0.0018024500000000 ] - [ 0.0005660000000000, 0.0007380900000000, 0.0000600300000000 ] - [ 0.1090812800000000, -0.0335152700000000, -0.0385468900000000 ] - [ -0.0012500400000000, 0.0000886000000000, 0.0012206000000000 ] - [ 0.0002248200000000, 0.0007330500000000, 0.0007819500000000 ] - [ -0.0001317200000000, 0.0006481900000000, 0.0006947000000000 ] - [ -0.0002701500000000, -0.0011140600000000, -0.0029834200000000 ] - [ 0.0016280700000000, 0.0011266000000000, -0.0007540400000000 ] - [ 0.0009179400000000, 0.0011282900000000, -0.0008685900000000 ] - [ 0.0010617700000000, 0.0010875000000000, -0.0008165000000000 ] - [ -0.0011576500000000, 0.0011627700000000, 0.0008935100000000 ] - [ -0.0009146500000000, 0.0011282800000000, 0.0005362200000000 ] - [ -0.0013127600000000, 0.0011065200000000, 0.0016258800000000 ] - [ -0.0010143000000000, 0.0014500200000000, -0.0000231700000000 ] - [ -0.0003710000000000, -0.0011722600000000, 0.0008085500000000 ] - [ -0.0010005200000000, -0.0018664400000000, 0.0024819400000000 ] - [ -0.0009603100000000, -0.0011809300000000, 0.0008529700000000 ] - [ -0.0010581700000000, -0.0011407600000000, 0.0008633400000000 ] - [ 0.0023099600000000, -0.0023718100000000, -0.0034187900000000 ] - [ 0.0011738300000000, -0.0012223900000000, -0.0002826900000000 ] - [ 0.0010581100000000, -0.0006712500000000, -0.0010578500000000 ] - [ 0.0010027500000000, -0.0011390600000000, -0.0006722300000000 ] - [ -0.1387572200000000, 0.0377634500000000, 0.0423677800000000 ] - [ 0.0047624100000000, 0.0012718900000000, -0.0019325900000000 ] - [ 0.0031198200000000, 0.0013020900000000, -0.0013350500000000 ] - [ 0.0033394600000000, 0.0013549400000000, -0.0013296800000000 ] - [ -0.0034634600000000, 0.0012499000000000, 0.0012759000000000 ] - [ -0.0033738200000000, 0.0017037300000000, 0.0009380700000000 ] - [ -0.0034628700000000, 0.0013564200000000, 0.0016045400000000 ] - [ -0.0033747300000000, 0.0014570400000000, 0.0012031700000000 ] - [ -0.0007076900000000, -0.0005229100000000, 0.0012520500000000 ] - [ -0.0005555200000000, -0.0043632200000000, 0.0020248200000000 ] - [ -0.0031111400000000, -0.0014451900000000, 0.0013197600000000 ] - [ -0.0033134700000000, -0.0012531500000000, 0.0014432600000000 ] - [ 0.0033795300000000, -0.0011495500000000, -0.0020776300000000 ] - [ 0.0036925500000000, -0.0018306800000000, -0.0004543200000000 ] - [ 0.0032736700000000, -0.0014487900000000, -0.0014697100000000 ] - [ 0.0031940600000000, -0.0014085800000000, -0.0011717500000000 ] - [ 0.0069072800000000, -0.0020670100000000, -0.0059969400000000 ] - [ 0.0187425700000000, -0.0021363100000000, -0.0111097900000000 ] - [ 0.0047815700000000, -0.0022935300000000, -0.0061891400000000 ] - [ 0.0045308600000000, -0.0025386300000000, -0.0062159800000000 ] - [ -0.0043225000000000, -0.0024357500000000, 0.0054120100000000 ] - [ -0.0049315100000000, -0.0014638000000000, 0.0066557600000000 ] - [ -0.0047489700000000, -0.0023678900000000, 0.0058769000000000 ] - [ -0.0044089600000000, -0.0026058300000000, 0.0065989200000000 ] - [ -0.0067339800000000, 0.0008927700000000, 0.0071558500000000 ] - [ -0.0036736900000000, 0.0026880700000000, 0.0060258100000000 ] - [ -0.0050248700000000, 0.0028450300000000, 0.0063357600000000 ] - [ -0.0046187100000000, 0.0022774400000000, 0.0061964600000000 ] - [ 0.0045744600000000, 0.0022831900000000, -0.0056277400000000 ] - [ 0.0046368000000000, 0.0021738800000000, -0.0070532300000000 ] - [ 0.0047311400000000, 0.0023112500000000, -0.0060476900000000 ] - [ 0.0046506800000000, 0.0022842100000000, -0.0063150100000000 ] - [ -0.0012462200000000, -0.0001529000000000, -0.0042269600000000 ] - [ 0.0055477300000000, 0.0023527200000000, -0.0015749800000000 ] - [ -0.0009262800000000, -0.0002184400000000, -0.0040811400000000 ] - [ -0.0007316500000000, 0.0002058200000000, -0.0046196600000000 ] - [ 0.0015602300000000, -0.0011625800000000, 0.0052234000000000 ] - [ -0.0003187700000000, -0.0003173200000000, 0.0033371700000000 ] - [ 0.0010584900000000, 0.0001158500000000, 0.0042774000000000 ] - [ 0.0006600700000000, -0.0001445800000000, 0.0040710000000000 ] - [ 0.0010223500000000, 0.0010930400000000, 0.0048598200000000 ] - [ 0.0004996300000000, -0.0001035100000000, 0.0039003100000000 ] - [ 0.0016679300000000, -0.0009339900000000, 0.0052483600000000 ] - [ 0.0003411400000000, 0.0003614600000000, 0.0041052300000000 ] - [ 0.0006626600000000, 0.0004789100000000, -0.0036135900000000 ] - [ -0.0021614000000000, 0.0006630700000000, -0.0022542900000000 ] - [ -0.0006876400000000, 0.0003369400000000, -0.0042207100000000 ] - [ -0.0008824500000000, 0.0002004900000000, -0.0041737800000000 ]- atom: 33 displacement: [ -0.0099999779583219, 0.0000000000000000, 0.0000209960252616 ] forces: - [ -0.0000042500000000, 0.0001721600000000, -0.0011270000000000 ] - [ -0.0000197500000000, -0.0008531600000000, 0.0014761300000000 ] - [ 0.0000801400000000, -0.0005852200000000, 0.0003326300000000 ] - [ 0.0001118100000000, -0.0006930900000000, 0.0011037000000000 ] - [ 0.0017175700000000, -0.0010336100000000, -0.0012819700000000 ] - [ -0.0059442400000000, -0.0026328500000000, 0.0050987300000000 ] - [ 0.0001542400000000, -0.0006115700000000, -0.0007615500000000 ] - [ -0.0003180900000000, -0.0005039700000000, -0.0006086700000000 ] - [ -0.0007362000000000, 0.0008785000000000, -0.0007880500000000 ] - [ 0.0000809100000000, 0.0007930100000000, -0.0010480000000000 ] - [ -0.0000565900000000, 0.0006975300000000, 0.0003650600000000 ] - [ -0.0006259400000000, 0.0004822300000000, -0.0015160400000000 ] - [ -0.1137227800000000, 0.0368364800000000, 0.0426729500000000 ] - [ 0.0013307100000000, 0.0011502600000000, 0.0002226900000000 ] - [ -0.0001617800000000, 0.0004817400000000, 0.0006677900000000 ] - [ 0.0001918600000000, 0.0005678400000000, 0.0007519200000000 ] - [ 0.0022815200000000, 0.0033564000000000, 0.0012936700000000 ] - [ 0.0003625300000000, 0.0010954400000000, -0.0009548700000000 ] - [ 0.0010756800000000, 0.0010992300000000, -0.0008410800000000 ] - [ 0.0009320000000000, 0.0011402300000000, -0.0008909500000000 ] - [ -0.0008359900000000, 0.0010646200000000, 0.0008146000000000 ] - [ -0.0010779800000000, 0.0010974400000000, 0.0011731900000000 ] - [ -0.0006769200000000, 0.0011271500000000, 0.0000669600000000 ] - [ -0.0009799400000000, 0.0007739000000000, 0.0017354600000000 ] - [ -0.0016219600000000, -0.0010566000000000, 0.0008998300000000 ] - [ -0.0009728100000000, -0.0003710900000000, -0.0007810100000000 ] - [ -0.0010332600000000, -0.0010455200000000, 0.0008556300000000 ] - [ -0.0009328800000000, -0.0010837000000000, 0.0008465300000000 ] - [ -0.0003128300000000, 0.0001310100000000, 0.0016870700000000 ] - [ 0.0008286700000000, -0.0010032000000000, -0.0014242000000000 ] - [ 0.0009359300000000, -0.0015549800000000, -0.0006503900000000 ] - [ 0.0009915300000000, -0.0010880800000000, -0.0010347200000000 ] - [ 0.1503111900000000, -0.0371210300000000, -0.0478255600000000 ] - [ 0.0016906800000000, 0.0015087600000000, -0.0007236900000000 ] - [ 0.0033304200000000, 0.0014830600000000, -0.0013236100000000 ] - [ 0.0031110100000000, 0.0014293900000000, -0.0013287100000000 ] - [ -0.0029865200000000, 0.0015356900000000, 0.0013834800000000 ] - [ -0.0030783800000000, 0.0010811700000000, 0.0017187700000000 ] - [ -0.0029873200000000, 0.0014278000000000, 0.0010549900000000 ] - [ -0.0030804300000000, 0.0013264500000000, 0.0014620600000000 ] - [ -0.0057248500000000, -0.0022466700000000, 0.0014089800000000 ] - [ -0.0059342100000000, 0.0016249800000000, 0.0006239100000000 ] - [ -0.0033397500000000, -0.0013376700000000, 0.0013394600000000 ] - [ -0.0031343800000000, -0.0015303400000000, 0.0012139100000000 ] - [ 0.0030701800000000, -0.0016327700000000, -0.0005807200000000 ] - [ 0.0027639300000000, -0.0009564300000000, -0.0021974400000000 ] - [ 0.0031772200000000, -0.0013353100000000, -0.0011889200000000 ] - [ 0.0032573400000000, -0.0013746200000000, -0.0014864700000000 ] - [ 0.0024847500000000, -0.0025718500000000, -0.0063951500000000 ] - [ -0.0096832400000000, -0.0025306200000000, -0.0011763100000000 ] - [ 0.0046122600000000, -0.0023267500000000, -0.0062027600000000 ] - [ 0.0048627900000000, -0.0020791300000000, -0.0061762900000000 ] - [ -0.0050685800000000, -0.0021865400000000, 0.0069831900000000 ] - [ -0.0044614200000000, -0.0031538900000000, 0.0057374500000000 ] - [ -0.0046445900000000, -0.0022536800000000, 0.0065149200000000 ] - [ -0.0049837800000000, -0.0020134400000000, 0.0057906500000000 ] - [ -0.0026375800000000, 0.0037252600000000, 0.0052288900000000 ] - [ -0.0057143800000000, 0.0019299600000000, 0.0063653600000000 ] - [ -0.0043534700000000, 0.0017863400000000, 0.0060558300000000 ] - [ -0.0047741100000000, 0.0023446900000000, 0.0061961900000000 ] - [ 0.0048188800000000, 0.0023346900000000, -0.0067636200000000 ] - [ 0.0047473500000000, 0.0024505500000000, -0.0053297900000000 ] - [ 0.0046611200000000, 0.0023112400000000, -0.0063437000000000 ] - [ 0.0047414700000000, 0.0023371900000000, -0.0060766100000000 ] - [ -0.0003380100000000, -0.0001605600000000, -0.0042692700000000 ] - [ -0.0072247600000000, -0.0027440500000000, -0.0070336800000000 ] - [ -0.0006570700000000, -0.0000966400000000, -0.0044113700000000 ] - [ -0.0008516100000000, -0.0005206100000000, -0.0038746600000000 ] - [ 0.0000487100000000, 0.0008706600000000, 0.0032522400000000 ] - [ 0.0019006600000000, 0.0000064300000000, 0.0051611100000000 ] - [ 0.0005284200000000, -0.0004303400000000, 0.0042128700000000 ] - [ 0.0009218800000000, -0.0001703700000000, 0.0044222900000000 ] - [ 0.0005601800000000, -0.0007822400000000, 0.0036331500000000 ] - [ 0.0010825200000000, 0.0004165100000000, 0.0045905600000000 ] - [ -0.0000997100000000, 0.0012502500000000, 0.0032494900000000 ] - [ 0.0012449800000000, -0.0000499300000000, 0.0043896800000000 ] - [ -0.0022046200000000, -0.0001343900000000, -0.0047895300000000 ] - [ 0.0005905600000000, -0.0003581600000000, -0.0062578100000000 ] - [ -0.0008948600000000, -0.0000247000000000, -0.0042715900000000 ] - [ -0.0007018300000000, 0.0001131300000000, -0.0043182400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002080200000000, -0.0009046500000000, 0.0006081500000000 ] - [ -0.0002725700000000, 0.0001164600000000, 0.0004636400000000 ] - [ 0.0001393100000000, -0.0009542200000000, 0.0009215500000000 ] - [ 0.0000913000000000, -0.0008694800000000, 0.0009911800000000 ] - [ -0.0003339400000000, 0.0003832800000000, -0.0005489500000000 ] - [ -0.0044661200000000, -0.0010407200000000, 0.0047497700000000 ] - [ 0.0000255200000000, -0.0007832500000000, -0.0008109300000000 ] - [ -0.0013414000000000, -0.0009701400000000, -0.0008539900000000 ] - [ -0.0000790200000000, 0.0005952300000000, -0.0008830200000000 ] - [ 0.0000553900000000, 0.0004668300000000, -0.0007662900000000 ] - [ -0.0004465800000000, 0.0006604500000000, 0.0001668200000000 ] - [ 0.0004662400000000, 0.0009045600000000, -0.0005869900000000 ] - [ -0.0364138100000000, 0.0359374800000000, 0.0160248700000000 ] - [ 0.0002952600000000, 0.0015727900000000, 0.0010722500000000 ] - [ 0.0001802000000000, 0.0000242500000000, 0.0008351900000000 ] - [ -0.0000207000000000, 0.0004196400000000, 0.0006796500000000 ] - [ -0.0024574700000000, -0.0006394000000000, 0.0019003700000000 ] - [ 0.0009944300000000, 0.0008345100000000, -0.0009396600000000 ] - [ 0.0009864400000000, 0.0014155200000000, -0.0009182800000000 ] - [ 0.0009755300000000, 0.0012659800000000, -0.0008241000000000 ] - [ -0.0009045400000000, 0.0012363300000000, 0.0009077400000000 ] - [ -0.0010637000000000, 0.0012607400000000, 0.0009739200000000 ] - [ -0.0007253400000000, 0.0010833600000000, -0.0002754700000000 ] - [ -0.0010953900000000, 0.0010560600000000, 0.0006434700000000 ] - [ -0.0008864800000000, -0.0014263100000000, 0.0008720000000000 ] - [ -0.0015907400000000, -0.0014698200000000, -0.0009343700000000 ] - [ -0.0010261400000000, -0.0009618600000000, 0.0008757600000000 ] - [ -0.0008059200000000, -0.0006233600000000, 0.0010684800000000 ] - [ 0.0001704000000000, -0.0003590000000000, -0.0004404900000000 ] - [ 0.0014263000000000, -0.0013431500000000, -0.0007769800000000 ] - [ 0.0010312300000000, -0.0008206000000000, -0.0009357900000000 ] - [ 0.0009875500000000, -0.0009985300000000, -0.0009643500000000 ] - [ 0.0408327800000000, -0.0443592800000000, -0.0211350400000000 ] - [ 0.0031128900000000, 0.0008985500000000, -0.0013986900000000 ] - [ 0.0031356300000000, 0.0017185600000000, -0.0013018200000000 ] - [ 0.0031882000000000, 0.0015453100000000, -0.0013395800000000 ] - [ -0.0031904900000000, 0.0014256900000000, 0.0013274800000000 ] - [ -0.0032901500000000, 0.0014254400000000, 0.0012848700000000 ] - [ -0.0030841600000000, 0.0014263600000000, 0.0010707900000000 ] - [ -0.0035355300000000, 0.0014271800000000, 0.0015460300000000 ] - [ -0.0023696700000000, -0.0014672800000000, 0.0012543500000000 ] - [ -0.0062261100000000, 0.0009427400000000, 0.0008163800000000 ] - [ -0.0032795400000000, -0.0013070300000000, 0.0013860500000000 ] - [ -0.0030876500000000, -0.0011368500000000, 0.0012816300000000 ] - [ 0.0029842900000000, -0.0015630100000000, -0.0013138300000000 ] - [ 0.0036618500000000, -0.0019397700000000, -0.0007287700000000 ] - [ 0.0032822900000000, -0.0012056100000000, -0.0013470600000000 ] - [ 0.0032421000000000, -0.0012124800000000, -0.0013971000000000 ] - [ 0.0037764100000000, -0.0027414500000000, -0.0066237000000000 ] - [ 0.0128588200000000, -0.0053616000000000, -0.0082126200000000 ] - [ 0.0047636900000000, -0.0021095900000000, -0.0061873800000000 ] - [ 0.0048622900000000, -0.0016389200000000, -0.0062974400000000 ] - [ -0.0047290600000000, -0.0020905400000000, 0.0057969500000000 ] - [ -0.0047380700000000, -0.0022992900000000, 0.0061812200000000 ] - [ -0.0047548500000000, -0.0022721300000000, 0.0061353600000000 ] - [ -0.0050003900000000, -0.0018802800000000, 0.0057264700000000 ] - [ -0.0053941200000000, 0.0037563900000000, 0.0053268300000000 ] - [ -0.0047284400000000, 0.0019253600000000, 0.0061406800000000 ] - [ -0.0035187000000000, 0.0030738800000000, 0.0061686400000000 ] - [ -0.0046569700000000, 0.0024529100000000, 0.0062186700000000 ] - [ 0.0049159500000000, 0.0017974300000000, -0.0062521900000000 ] - [ 0.0043638500000000, 0.0019110700000000, -0.0058622800000000 ] - [ 0.0045853400000000, 0.0025840300000000, -0.0062646800000000 ] - [ 0.0046168700000000, 0.0026217400000000, -0.0062115800000000 ] - [ -0.0009403600000000, 0.0000103200000000, -0.0042967400000000 ] - [ 0.0010917500000000, 0.0027347000000000, -0.0035709900000000 ] - [ -0.0008310600000000, -0.0003950700000000, -0.0043241800000000 ] - [ -0.0006813500000000, -0.0010336600000000, -0.0039538800000000 ] - [ 0.0010608500000000, 0.0055573700000000, 0.0009428700000000 ] - [ 0.0014468500000000, 0.0004317500000000, 0.0048500000000000 ] - [ 0.0010686800000000, -0.0005149400000000, 0.0040465300000000 ] - [ 0.0006057300000000, -0.0004956200000000, 0.0043263700000000 ] - [ 0.0005968500000000, -0.0005933700000000, 0.0035225800000000 ] - [ 0.0008483800000000, 0.0000871800000000, 0.0042495300000000 ] - [ 0.0000628000000000, -0.0007029100000000, 0.0053937300000000 ] - [ 0.0009952800000000, 0.0000539400000000, 0.0041350300000000 ] - [ 0.0000399500000000, 0.0025574000000000, -0.0013125200000000 ] - [ -0.0004511300000000, 0.0014093800000000, -0.0037495100000000 ] - [ -0.0007678400000000, -0.0002787300000000, -0.0042252600000000 ] - [ -0.0008480600000000, -0.0002442500000000, -0.0041173400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001552300000000, -0.0003053700000000, 0.0008396600000000 ] - [ 0.0003354500000000, -0.0013371000000000, 0.0009818600000000 ] - [ -0.0000799200000000, -0.0002615800000000, 0.0005238000000000 ] - [ -0.0000312800000000, -0.0003461100000000, 0.0004555300000000 ] - [ 0.0002887400000000, -0.0016093300000000, -0.0009034200000000 ] - [ 0.0043389000000000, -0.0001216500000000, -0.0062067600000000 ] - [ -0.0000850000000000, -0.0004331400000000, -0.0006351900000000 ] - [ 0.0012945200000000, -0.0002565000000000, -0.0005921200000000 ] - [ 0.0000193200000000, 0.0006232100000000, -0.0005628100000000 ] - [ -0.0001159000000000, 0.0007524000000000, -0.0006817400000000 ] - [ 0.0003920100000000, 0.0005519000000000, -0.0016108300000000 ] - [ -0.0005267900000000, 0.0003078000000000, -0.0008569000000000 ] - [ 0.0361245200000000, -0.0349889300000000, -0.0143522600000000 ] - [ -0.0002462300000000, -0.0003857300000000, 0.0003776700000000 ] - [ -0.0001259400000000, 0.0011954800000000, 0.0006077800000000 ] - [ 0.0000823000000000, 0.0007985100000000, 0.0007667900000000 ] - [ 0.0044334400000000, 0.0028411100000000, -0.0035842600000000 ] - [ 0.0009998400000000, 0.0013992400000000, -0.0007649300000000 ] - [ 0.0010077900000000, 0.0008112200000000, -0.0007870700000000 ] - [ 0.0010182200000000, 0.0009604000000000, -0.0008832300000000 ] - [ -0.0010899500000000, 0.0009895500000000, 0.0007993000000000 ] - [ -0.0009302300000000, 0.0009654700000000, 0.0007336500000000 ] - [ -0.0012725300000000, 0.0011453100000000, 0.0019910600000000 ] - [ -0.0008972500000000, 0.0011741100000000, 0.0010623000000000 ] - [ -0.0011100900000000, -0.0007977100000000, 0.0008361600000000 ] - [ -0.0004055700000000, -0.0007590100000000, 0.0026396100000000 ] - [ -0.0009673100000000, -0.0012661000000000, 0.0008314800000000 ] - [ -0.0011908300000000, -0.0016063500000000, 0.0006358600000000 ] - [ 0.0018317300000000, -0.0018930800000000, -0.0012622900000000 ] - [ 0.0005662500000000, -0.0008829900000000, -0.0009286900000000 ] - [ 0.0009621400000000, -0.0014092200000000, -0.0007710200000000 ] - [ 0.0010057600000000, -0.0012295700000000, -0.0007423400000000 ] - [ -0.0339286400000000, 0.0473735000000000, 0.0184476200000000 ] - [ 0.0033499800000000, 0.0018917700000000, -0.0012652600000000 ] - [ 0.0033164200000000, 0.0010647000000000, -0.0013561200000000 ] - [ 0.0032627700000000, 0.0012377200000000, -0.0013187200000000 ] - [ -0.0032618600000000, 0.0013571000000000, 0.0013297400000000 ] - [ -0.0031595700000000, 0.0013567600000000, 0.0013753700000000 ] - [ -0.0033685600000000, 0.0013578300000000, 0.0015892300000000 ] - [ -0.0029139000000000, 0.0013585600000000, 0.0011105400000000 ] - [ -0.0040930800000000, -0.0013169500000000, 0.0014028200000000 ] - [ -0.0002361000000000, -0.0037196000000000, 0.0018388400000000 ] - [ -0.0031721700000000, -0.0014770700000000, 0.0012721400000000 ] - [ -0.0033646700000000, -0.0016472100000000, 0.0013775900000000 ] - [ 0.0034673400000000, -0.0012212600000000, -0.0013431600000000 ] - [ 0.0027851800000000, -0.0008403400000000, -0.0019339200000000 ] - [ 0.0031688100000000, -0.0015794200000000, -0.0013111600000000 ] - [ 0.0032086100000000, -0.0015730100000000, -0.0012615500000000 ] - [ 0.0056374900000000, -0.0018584200000000, -0.0057608700000000 ] - [ -0.0034617100000000, 0.0007373100000000, -0.0042056300000000 ] - [ 0.0046283400000000, -0.0025132100000000, -0.0062046200000000 ] - [ 0.0045296300000000, -0.0029879900000000, -0.0060911100000000 ] - [ -0.0046616100000000, -0.0025330600000000, 0.0065936100000000 ] - [ -0.0046541800000000, -0.0023245200000000, 0.0062089200000000 ] - [ -0.0046383400000000, -0.0023481700000000, 0.0062553500000000 ] - [ -0.0043899000000000, -0.0027443800000000, 0.0066691100000000 ] - [ -0.0040268500000000, 0.0009001900000000, 0.0070590700000000 ] - [ -0.0046686100000000, 0.0026980600000000, 0.0062525800000000 ] - [ -0.0058938300000000, 0.0015382100000000, 0.0062215100000000 ] - [ -0.0047360700000000, 0.0021673800000000, 0.0061729200000000 ] - [ 0.0044749700000000, 0.0028274000000000, -0.0061400600000000 ] - [ 0.0050306800000000, 0.0027123600000000, -0.0065311400000000 ] - [ 0.0048079900000000, 0.0020353300000000, -0.0061265300000000 ] - [ 0.0047767700000000, 0.0019977100000000, -0.0061802100000000 ] - [ -0.0006424600000000, -0.0003251200000000, -0.0041918800000000 ] - [ -0.0027219400000000, -0.0030817000000000, -0.0049828700000000 ] - [ -0.0007520600000000, 0.0000830100000000, -0.0041686400000000 ] - [ -0.0009031400000000, 0.0007211900000000, -0.0045360400000000 ] - [ 0.0005672700000000, -0.0057918400000000, 0.0074218700000000 ] - [ 0.0001351800000000, -0.0007477600000000, 0.0036438200000000 ] - [ 0.0005123000000000, 0.0002019200000000, 0.0044482300000000 ] - [ 0.0009793900000000, 0.0001828500000000, 0.0041661600000000 ] - [ 0.0009866000000000, 0.0009143200000000, 0.0049664100000000 ] - [ 0.0007371800000000, 0.0002280100000000, 0.0042459000000000 ] - [ 0.0015309600000000, 0.0010171800000000, 0.0030919100000000 ] - [ 0.0005856900000000, 0.0002627900000000, 0.0043567100000000 ] - [ -0.0016111100000000, -0.0022782400000000, -0.0071780900000000 ] - [ -0.0011391300000000, -0.0010946700000000, -0.0047420300000000 ] - [ -0.0008162900000000, 0.0005952400000000, -0.0042678900000000 ] - [ -0.0007346600000000, 0.0005592700000000, -0.0043771200000000 ]- atom: 33 displacement: [ -0.0054500108914530, 0.0000000000000000, 0.0083843533610556 ] forces: - [ 0.0012789200000000, -0.0008321500000000, -0.0003056400000000 ] - [ -0.0005680900000000, -0.0005303100000000, 0.0008556900000000 ] - [ 0.0000356400000000, -0.0004443900000000, 0.0000377500000000 ] - [ -0.0000499800000000, -0.0007519800000000, 0.0006611600000000 ] - [ 0.0009372700000000, -0.0006665000000000, -0.0008743200000000 ] - [ -0.0026647200000000, -0.0016106000000000, 0.0037372700000000 ] - [ 0.0000696400000000, -0.0006279200000000, -0.0008127000000000 ] - [ -0.0006762400000000, -0.0007420000000000, -0.0007384100000000 ] - [ -0.0004117700000000, 0.0004749800000000, -0.0004986700000000 ] - [ 0.0005369600000000, 0.0005280300000000, -0.0006629200000000 ] - [ 0.0002965900000000, 0.0005480900000000, -0.0010231000000000 ] - [ -0.0001601000000000, 0.0007079600000000, -0.0013779100000000 ] - [ -0.0956550400000000, 0.0327794600000000, 0.0577332600000000 ] - [ 0.0011638500000000, 0.0016683100000000, 0.0004507300000000 ] - [ -0.0000418700000000, 0.0004890800000000, 0.0008387600000000 ] - [ 0.0001394700000000, 0.0005942500000000, 0.0007381800000000 ] - [ -0.0066527300000000, 0.0085368100000000, 0.0058991500000000 ] - [ 0.0007091200000000, 0.0009993700000000, -0.0011343300000000 ] - [ 0.0010264700000000, 0.0010755000000000, -0.0009365300000000 ] - [ 0.0009684600000000, 0.0011175100000000, -0.0008764700000000 ] - [ -0.0007810300000000, 0.0012702800000000, 0.0008235300000000 ] - [ -0.0011086100000000, 0.0010914800000000, 0.0011003300000000 ] - [ -0.0008583800000000, 0.0005806200000000, 0.0017594000000000 ] - [ -0.0010439100000000, 0.0008728200000000, 0.0014716600000000 ] - [ -0.0016917500000000, -0.0010446600000000, 0.0007657500000000 ] - [ 0.0011545600000000, -0.0023105900000000, -0.0008554600000000 ] - [ -0.0010359400000000, -0.0010823500000000, 0.0008674200000000 ] - [ -0.0008882700000000, -0.0010063400000000, 0.0008870000000000 ] - [ -0.0005751000000000, -0.0001265600000000, 0.0009861800000000 ] - [ 0.0015749100000000, -0.0011261900000000, -0.0009439200000000 ] - [ 0.0008590900000000, -0.0018892400000000, -0.0005427200000000 ] - [ 0.0010741300000000, -0.0011113300000000, -0.0008165000000000 ] - [ 0.1219847700000000, -0.0367197900000000, -0.0776003100000000 ] - [ 0.0018868400000000, 0.0014012000000000, -0.0007889400000000 ] - [ 0.0032780200000000, 0.0014648000000000, -0.0013713300000000 ] - [ 0.0031628100000000, 0.0014043400000000, -0.0013168700000000 ] - [ -0.0028627500000000, 0.0016883200000000, 0.0015570100000000 ] - [ -0.0032559500000000, 0.0010426800000000, 0.0018738800000000 ] - [ -0.0031396700000000, 0.0014125500000000, 0.0013748100000000 ] - [ -0.0034725900000000, 0.0013942200000000, 0.0017350700000000 ] - [ -0.0046627500000000, -0.0019233700000000, 0.0007798700000000 ] - [ -0.0041129700000000, -0.0001809200000000, 0.0003407000000000 ] - [ -0.0032971800000000, -0.0013149400000000, 0.0013515500000000 ] - [ -0.0030799200000000, -0.0015074300000000, 0.0011995700000000 ] - [ 0.0025148000000000, -0.0015364600000000, -0.0006523300000000 ] - [ 0.0037036400000000, -0.0016580400000000, -0.0009603000000000 ] - [ 0.0030825400000000, -0.0013450900000000, -0.0011051100000000 ] - [ 0.0033751700000000, -0.0013252500000000, -0.0013598200000000 ] - [ 0.0028893100000000, -0.0030759500000000, -0.0068205700000000 ] - [ -0.0066669000000000, -0.0023645700000000, -0.0060796700000000 ] - [ 0.0046515700000000, -0.0023242500000000, -0.0061963400000000 ] - [ 0.0048039600000000, -0.0020271100000000, -0.0063318000000000 ] - [ -0.0056637100000000, -0.0019556400000000, 0.0072198400000000 ] - [ -0.0045855600000000, -0.0021654500000000, 0.0062593800000000 ] - [ -0.0048447800000000, -0.0022030600000000, 0.0064590400000000 ] - [ -0.0045672800000000, -0.0024768700000000, 0.0063556100000000 ] - [ -0.0034096700000000, 0.0028511900000000, 0.0050093900000000 ] - [ -0.0052499100000000, 0.0020338100000000, 0.0062615600000000 ] - [ -0.0042758600000000, 0.0022613500000000, 0.0059219200000000 ] - [ -0.0047478600000000, 0.0023434600000000, 0.0062217200000000 ] - [ 0.0049087000000000, 0.0021018400000000, -0.0061453400000000 ] - [ 0.0039726400000000, 0.0027832300000000, -0.0050245500000000 ] - [ 0.0046533700000000, 0.0024142800000000, -0.0061836700000000 ] - [ 0.0047061900000000, 0.0023538900000000, -0.0060298300000000 ] - [ -0.0004236400000000, -0.0002072500000000, -0.0044773800000000 ] - [ -0.0026188300000000, -0.0002870900000000, -0.0034092200000000 ] - [ -0.0005661700000000, -0.0001321700000000, -0.0044629900000000 ] - [ -0.0009358300000000, -0.0001619200000000, -0.0041169100000000 ] - [ 0.0004906600000000, -0.0013082800000000, 0.0054765800000000 ] - [ 0.0009871000000000, -0.0001094300000000, 0.0043889000000000 ] - [ 0.0007412100000000, -0.0003677200000000, 0.0041951800000000 ] - [ 0.0008458200000000, -0.0001716400000000, 0.0041779400000000 ] - [ 0.0010316200000000, -0.0018833100000000, 0.0043798400000000 ] - [ 0.0007609500000000, 0.0002897400000000, 0.0045467100000000 ] - [ 0.0007386100000000, 0.0016025100000000, 0.0035157200000000 ] - [ 0.0008132400000000, -0.0000299900000000, 0.0044172400000000 ] - [ -0.0003197600000000, 0.0023612900000000, 0.0023109000000000 ] - [ 0.0014029700000000, -0.0000818400000000, -0.0056670900000000 ] - [ -0.0008541500000000, 0.0000823000000000, -0.0041247600000000 ] - [ -0.0007343900000000, 0.0001264100000000, -0.0043184200000000 ]- atom: 33 displacement: [ 0.0054500108914530, 0.0000000000000000, -0.0083843533610556 ] forces: - [ -0.0012221700000000, -0.0003637500000000, 0.0017216000000000 ] - [ 0.0006256800000000, -0.0006846100000000, 0.0005968700000000 ] - [ 0.0000249400000000, -0.0007778000000000, 0.0014131900000000 ] - [ 0.0001111400000000, -0.0004665000000000, 0.0007857100000000 ] - [ -0.0009951000000000, -0.0005574000000000, -0.0005773400000000 ] - [ 0.0025825500000000, 0.0003937800000000, -0.0051755000000000 ] - [ -0.0001265200000000, -0.0005905300000000, -0.0006337300000000 ] - [ 0.0006013700000000, -0.0004785100000000, -0.0007086600000000 ] - [ 0.0003416500000000, 0.0007423600000000, -0.0009457100000000 ] - [ -0.0005943500000000, 0.0006821400000000, -0.0007757100000000 ] - [ -0.0003585400000000, 0.0006678400000000, -0.0004022200000000 ] - [ 0.0000985200000000, 0.0005082300000000, -0.0000706200000000 ] - [ 0.0912180900000000, -0.0296238300000000, -0.0545587100000000 ] - [ -0.0011027500000000, -0.0004611700000000, 0.0009991800000000 ] - [ 0.0001032000000000, 0.0007249600000000, 0.0006090200000000 ] - [ -0.0000800100000000, 0.0006211600000000, 0.0007081300000000 ] - [ 0.0084839000000000, -0.0061497800000000, -0.0074261400000000 ] - [ 0.0012825100000000, 0.0012303100000000, -0.0005706700000000 ] - [ 0.0009673300000000, 0.0011538000000000, -0.0007722700000000 ] - [ 0.0010249100000000, 0.0011110000000000, -0.0008309900000000 ] - [ -0.0012105600000000, 0.0009581900000000, 0.0008843700000000 ] - [ -0.0008862400000000, 0.0011379000000000, 0.0006045900000000 ] - [ -0.0011269800000000, 0.0016406600000000, -0.0000633100000000 ] - [ -0.0009485100000000, 0.0013525400000000, 0.0002391800000000 ] - [ -0.0002988400000000, -0.0011831300000000, 0.0009446200000000 ] - [ -0.0031406500000000, 0.0000766500000000, 0.0025584300000000 ] - [ -0.0009586800000000, -0.0011430800000000, 0.0008402300000000 ] - [ -0.0011030300000000, -0.0012178400000000, 0.0008223900000000 ] - [ 0.0025786300000000, -0.0021018900000000, -0.0026799000000000 ] - [ 0.0004158100000000, -0.0011009700000000, -0.0007689400000000 ] - [ 0.0011361400000000, -0.0003276100000000, -0.0011665100000000 ] - [ 0.0009201700000000, -0.0011153300000000, -0.0008909300000000 ] - [ -0.1108533300000000, 0.0372471300000000, 0.0731669100000000 ] - [ 0.0045717300000000, 0.0013837400000000, -0.0018717700000000 ] - [ 0.0031726600000000, 0.0013207000000000, -0.0012876700000000 ] - [ 0.0032875700000000, 0.0013810800000000, -0.0013418200000000 ] - [ -0.0035832700000000, 0.0010983500000000, 0.0011020400000000 ] - [ -0.0032012100000000, 0.0017464600000000, 0.0007801900000000 ] - [ -0.0033091100000000, 0.0013716500000000, 0.0012779400000000 ] - [ -0.0029802600000000, 0.0013894700000000, 0.0009258200000000 ] - [ -0.0017940900000000, -0.0008595800000000, 0.0018882500000000 ] - [ -0.0023517700000000, -0.0025882500000000, 0.0023100300000000 ] - [ -0.0031557600000000, -0.0014688300000000, 0.0013070000000000 ] - [ -0.0033688300000000, -0.0012759400000000, 0.0014580800000000 ] - [ 0.0039350700000000, -0.0012483800000000, -0.0020040400000000 ] - [ 0.0027462200000000, -0.0011254100000000, -0.0017013800000000 ] - [ 0.0033691200000000, -0.0014369000000000, -0.0015534000000000 ] - [ 0.0030764700000000, -0.0014572600000000, -0.0012978600000000 ] - [ 0.0065138200000000, -0.0015401300000000, -0.0055640300000000 ] - [ 0.0159056800000000, -0.0022756100000000, -0.0063464100000000 ] - [ 0.0047418200000000, -0.0022951700000000, -0.0061955400000000 ] - [ 0.0045895200000000, -0.0025894900000000, -0.0060615100000000 ] - [ -0.0037287000000000, -0.0026611800000000, 0.0051630700000000 ] - [ -0.0048058800000000, -0.0024625600000000, 0.0061288700000000 ] - [ -0.0045473300000000, -0.0024182500000000, 0.0059337200000000 ] - [ -0.0048301900000000, -0.0021396900000000, 0.0060298400000000 ] - [ -0.0059710700000000, 0.0017535300000000, 0.0073845400000000 ] - [ -0.0041450800000000, 0.0025881200000000, 0.0061314100000000 ] - [ -0.0051044100000000, 0.0023678900000000, 0.0064700200000000 ] - [ -0.0046456400000000, 0.0022780000000000, 0.0061700100000000 ] - [ 0.0044859400000000, 0.0025176500000000, -0.0062525400000000 ] - [ 0.0054270300000000, 0.0018264700000000, -0.0073721600000000 ] - [ 0.0047391700000000, 0.0022080500000000, -0.0062080500000000 ] - [ 0.0046840200000000, 0.0022718900000000, -0.0063614000000000 ] - [ -0.0011566600000000, -0.0001017000000000, -0.0040132500000000 ] - [ 0.0010268300000000, -0.0000298500000000, -0.0051072600000000 ] - [ -0.0010195500000000, -0.0001843400000000, -0.0040315400000000 ] - [ -0.0006456800000000, -0.0001545100000000, -0.0043800800000000 ] - [ 0.0011452200000000, 0.0011431000000000, 0.0028722400000000 ] - [ 0.0005945200000000, -0.0002038100000000, 0.0041075800000000 ] - [ 0.0008421800000000, 0.0000461600000000, 0.0042961400000000 ] - [ 0.0007365600000000, -0.0001436600000000, 0.0043169300000000 ] - [ 0.0005516800000000, 0.0021783000000000, 0.0041212400000000 ] - [ 0.0008253700000000, 0.0000234300000000, 0.0039479500000000 ] - [ 0.0008333000000000, -0.0012882800000000, 0.0049843300000000 ] - [ 0.0007748300000000, 0.0003454600000000, 0.0040734800000000 ] - [ -0.0011964200000000, -0.0020043000000000, -0.0107327500000000 ] - [ -0.0029666100000000, 0.0003968400000000, -0.0028318100000000 ] - [ -0.0007287900000000, 0.0002274400000000, -0.0043682200000000 ] - [ -0.0008503200000000, 0.0001843900000000, -0.0041728100000000 ]- atom: 49 displacement: [ 0.0099999779583219, 0.0000000000000000, -0.0000209960252616 ] forces: - [ 0.0003486900000000, 0.0006619300000000, -0.0003225000000000 ] - [ -0.0001734400000000, -0.0010131600000000, 0.0016509900000000 ] - [ 0.0000955300000000, -0.0008117800000000, 0.0006448100000000 ] - [ 0.0001889100000000, -0.0006767200000000, 0.0009798600000000 ] - [ 0.0037258100000000, -0.0004470800000000, 0.0008007200000000 ] - [ -0.0006939600000000, -0.0000093800000000, -0.0006822200000000 ] - [ 0.0015597300000000, -0.0009192000000000, -0.0011293100000000 ] - [ -0.0002018200000000, -0.0007398900000000, -0.0007303300000000 ] - [ -0.0003186300000000, 0.0007465800000000, -0.0005556600000000 ] - [ -0.0003250600000000, 0.0005060900000000, -0.0007255200000000 ] - [ 0.0004972400000000, 0.0001404200000000, 0.0009157600000000 ] - [ 0.0001850200000000, 0.0004084400000000, -0.0012114800000000 ] - [ -0.0009843800000000, 0.0004467900000000, 0.0015338700000000 ] - [ 0.0858608600000000, 0.0628893000000000, 0.0098487900000000 ] - [ -0.0000761500000000, 0.0005331200000000, 0.0006952200000000 ] - [ -0.0000438700000000, 0.0004049700000000, 0.0006484500000000 ] - [ 0.0018474500000000, 0.0011179000000000, -0.0005541100000000 ] - [ 0.0007708000000000, 0.0065557800000000, 0.0022002300000000 ] - [ 0.0010451800000000, 0.0011908900000000, -0.0008398300000000 ] - [ 0.0009135000000000, 0.0013197900000000, -0.0008538300000000 ] - [ -0.0010155800000000, 0.0010854800000000, 0.0008128000000000 ] - [ -0.0008829200000000, 0.0012727100000000, 0.0009067300000000 ] - [ -0.0003726700000000, 0.0023050000000000, -0.0008289900000000 ] - [ -0.0010540600000000, 0.0010080500000000, 0.0014877800000000 ] - [ -0.0022314200000000, -0.0015876100000000, 0.0004670200000000 ] - [ -0.0006324600000000, -0.0012553400000000, 0.0009247600000000 ] - [ -0.0012118500000000, -0.0009589400000000, 0.0009452300000000 ] - [ -0.0009607900000000, -0.0010384500000000, 0.0008695900000000 ] - [ 0.0013551000000000, -0.0011281200000000, 0.0011032700000000 ] - [ 0.0010661100000000, -0.0011336600000000, -0.0015353100000000 ] - [ 0.0009903300000000, -0.0010547900000000, -0.0007765800000000 ] - [ 0.0010424900000000, -0.0009004400000000, -0.0010431500000000 ] - [ 0.0054255000000000, 0.0004691000000000, -0.0020520300000000 ] - [ 0.0176016300000000, 0.0096283400000000, -0.0055968200000000 ] - [ 0.0033096700000000, 0.0014600000000000, -0.0013281500000000 ] - [ 0.0030590100000000, 0.0015587300000000, -0.0013086200000000 ] - [ -0.0032783200000000, 0.0014514500000000, 0.0011171000000000 ] - [ -0.0029381100000000, 0.0016963600000000, 0.0016716700000000 ] - [ -0.0028548800000000, 0.0014242600000000, 0.0004214000000000 ] - [ -0.0034651900000000, 0.0014337300000000, 0.0013034100000000 ] - [ -0.0052752400000000, -0.0020714100000000, 0.0015259700000000 ] - [ -0.0022054300000000, -0.0014200100000000, 0.0013341600000000 ] - [ -0.0035547100000000, -0.0002088000000000, 0.0016052800000000 ] - [ -0.0031483500000000, -0.0013528200000000, 0.0013188400000000 ] - [ 0.0031029700000000, -0.0016130900000000, -0.0011558300000000 ] - [ 0.0031731900000000, -0.0010592600000000, -0.0022371700000000 ] - [ 0.0032595900000000, -0.0012807800000000, -0.0013575800000000 ] - [ 0.0031803400000000, -0.0013119900000000, -0.0013460000000000 ] - [ -0.1114126800000000, -0.0716194200000000, -0.0112223700000000 ] - [ 0.0061788500000000, -0.0019832300000000, -0.0062137300000000 ] - [ 0.0045561400000000, -0.0020416800000000, -0.0061656400000000 ] - [ 0.0047859800000000, -0.0021953900000000, -0.0061875100000000 ] - [ -0.0046677800000000, -0.0021784200000000, 0.0063347400000000 ] - [ -0.0048851400000000, -0.0027950600000000, 0.0056211500000000 ] - [ -0.0046681300000000, -0.0023268600000000, 0.0063840500000000 ] - [ -0.0048827400000000, -0.0021486400000000, 0.0060081100000000 ] - [ -0.0043942100000000, 0.0021254100000000, 0.0062012100000000 ] - [ -0.0049015500000000, 0.0038309500000000, 0.0055880300000000 ] - [ -0.0045724000000000, 0.0024203700000000, 0.0061845700000000 ] - [ -0.0050571800000000, 0.0018113700000000, 0.0062233700000000 ] - [ 0.0049945300000000, 0.0025327900000000, -0.0071277600000000 ] - [ 0.0048441400000000, 0.0019884100000000, -0.0059009300000000 ] - [ 0.0046605100000000, 0.0023891000000000, -0.0062901800000000 ] - [ 0.0046522300000000, 0.0024780500000000, -0.0061318500000000 ] - [ 0.0039170000000000, -0.0003352700000000, -0.0083546000000000 ] - [ -0.0010870800000000, -0.0001355600000000, -0.0042373700000000 ] - [ -0.0006605800000000, -0.0004940900000000, -0.0040786200000000 ] - [ -0.0007777400000000, -0.0003159600000000, -0.0043561800000000 ] - [ 0.0005849600000000, 0.0005934100000000, 0.0036500700000000 ] - [ 0.0002788200000000, -0.0013478100000000, 0.0061938800000000 ] - [ 0.0006596900000000, -0.0004697300000000, 0.0040726700000000 ] - [ 0.0008305100000000, -0.0001978700000000, 0.0043171400000000 ] - [ 0.0005904100000000, 0.0001812000000000, 0.0042161800000000 ] - [ 0.0014753400000000, -0.0008237800000000, 0.0042377300000000 ] - [ 0.0003809600000000, 0.0001620600000000, 0.0041664300000000 ] - [ 0.0041451000000000, -0.0044061600000000, 0.0086572700000000 ] - [ 0.0027560200000000, -0.0024944800000000, -0.0070247300000000 ] - [ -0.0024196200000000, 0.0002355600000000, -0.0060315300000000 ] - [ -0.0008236100000000, -0.0001535500000000, -0.0040884800000000 ] - [ -0.0007861400000000, -0.0000082100000000, -0.0042077900000000 ]- atom: 49 displacement: [ -0.0099999779583219, 0.0000000000000000, 0.0000209960252616 ] forces: - [ -0.0002950700000000, -0.0018871600000000, 0.0017715500000000 ] - [ 0.0002241900000000, -0.0002053200000000, -0.0002037900000000 ] - [ -0.0000353200000000, -0.0004053300000000, 0.0008017100000000 ] - [ -0.0001297200000000, -0.0005419500000000, 0.0004679900000000 ] - [ -0.0038049600000000, -0.0007575200000000, -0.0022423500000000 ] - [ 0.0006312000000000, -0.0012097800000000, -0.0007628700000000 ] - [ -0.0016503800000000, -0.0003133600000000, -0.0003175000000000 ] - [ 0.0001428800000000, -0.0004764300000000, -0.0007175800000000 ] - [ 0.0002629400000000, 0.0004641800000000, -0.0008902900000000 ] - [ 0.0002648300000000, 0.0007096700000000, -0.0007201000000000 ] - [ -0.0005662700000000, 0.0010817300000000, -0.0023749700000000 ] - [ -0.0002414300000000, 0.0008116500000000, -0.0002362400000000 ] - [ 0.0010222300000000, 0.0007640700000000, -0.0000882000000000 ] - [ -0.0832168200000000, -0.0585321600000000, -0.0078947600000000 ] - [ 0.0001359100000000, 0.0006832400000000, 0.0007521200000000 ] - [ 0.0001052800000000, 0.0008085400000000, 0.0007943100000000 ] - [ 0.0001455100000000, 0.0011090000000000, -0.0011559900000000 ] - [ 0.0012040200000000, -0.0042987600000000, -0.0038855200000000 ] - [ 0.0009479200000000, 0.0010357700000000, -0.0008684500000000 ] - [ 0.0010792000000000, 0.0009139300000000, -0.0008511700000000 ] - [ -0.0009785100000000, 0.0011428300000000, 0.0008948200000000 ] - [ -0.0011113200000000, 0.0009539000000000, 0.0008009200000000 ] - [ -0.0016263200000000, -0.0000925700000000, 0.0025543600000000 ] - [ -0.0009473500000000, 0.0012188200000000, 0.0002125300000000 ] - [ 0.0002350200000000, -0.0006567500000000, 0.0012500600000000 ] - [ -0.0013600600000000, -0.0009709400000000, 0.0007823100000000 ] - [ -0.0007778400000000, -0.0012652200000000, 0.0007647300000000 ] - [ -0.0010336100000000, -0.0011882300000000, 0.0008377200000000 ] - [ 0.0006401500000000, -0.0010990800000000, -0.0028251000000000 ] - [ 0.0009264500000000, -0.0010939300000000, -0.0001724200000000 ] - [ 0.0010034200000000, -0.0011717300000000, -0.0009312900000000 ] - [ 0.0009506300000000, -0.0013243500000000, -0.0006646000000000 ] - [ 0.0010066700000000, 0.0023284600000000, -0.0006047800000000 ] - [ -0.0108269900000000, -0.0067019000000000, 0.0028483300000000 ] - [ 0.0031405600000000, 0.0013243500000000, -0.0013305900000000 ] - [ 0.0033911000000000, 0.0012252300000000, -0.0013492000000000 ] - [ -0.0031746600000000, 0.0013348000000000, 0.0015409700000000 ] - [ -0.0035128900000000, 0.0010876400000000, 0.0009853100000000 ] - [ -0.0036006700000000, 0.0013582600000000, 0.0022499300000000 ] - [ -0.0029932400000000, 0.0013498300000000, 0.0013477000000000 ] - [ -0.0011755000000000, -0.0007081200000000, 0.0011298200000000 ] - [ -0.0042470600000000, -0.0013600800000000, 0.0013252100000000 ] - [ -0.0028839400000000, -0.0025833900000000, 0.0010517000000000 ] - [ -0.0033039500000000, -0.0014313700000000, 0.0013398900000000 ] - [ 0.0033493200000000, -0.0011717100000000, -0.0014997800000000 ] - [ 0.0032841300000000, -0.0017269500000000, -0.0004247100000000 ] - [ 0.0031905500000000, -0.0015028700000000, -0.0013002100000000 ] - [ 0.0032709400000000, -0.0014714600000000, -0.0013127100000000 ] - [ 0.1181577900000000, 0.0636510600000000, -0.0016789900000000 ] - [ 0.0032056800000000, -0.0026387600000000, -0.0061749900000000 ] - [ 0.0048392600000000, -0.0025756700000000, -0.0062257300000000 ] - [ 0.0046068200000000, -0.0024247800000000, -0.0062046800000000 ] - [ -0.0047256100000000, -0.0024411400000000, 0.0060568800000000 ] - [ -0.0045061100000000, -0.0018172400000000, 0.0067730600000000 ] - [ -0.0047262700000000, -0.0022944200000000, 0.0060074800000000 ] - [ -0.0045054100000000, -0.0024738900000000, 0.0063831000000000 ] - [ -0.0049984500000000, 0.0024989100000000, 0.0061899200000000 ] - [ -0.0044929200000000, 0.0007945200000000, 0.0068033000000000 ] - [ -0.0048212000000000, 0.0021992800000000, 0.0062073000000000 ] - [ -0.0043335400000000, 0.0028297400000000, 0.0061751000000000 ] - [ 0.0043952300000000, 0.0020806200000000, -0.0052583700000000 ] - [ 0.0045483800000000, 0.0026321400000000, -0.0064917100000000 ] - [ 0.0047312800000000, 0.0022335000000000, -0.0061011100000000 ] - [ 0.0047397500000000, 0.0021432100000000, -0.0062602000000000 ] - [ -0.0054787300000000, 0.0000072600000000, -0.0002325500000000 ] - [ -0.0004976700000000, -0.0001754600000000, -0.0042514300000000 ] - [ -0.0009224700000000, 0.0001803800000000, -0.0044160000000000 ] - [ -0.0008067800000000, 0.0000006800000000, -0.0041362400000000 ] - [ 0.0009964300000000, -0.0009106700000000, 0.0048474400000000 ] - [ 0.0013076300000000, 0.0010229100000000, 0.0023073400000000 ] - [ 0.0009229700000000, 0.0001560700000000, 0.0044213600000000 ] - [ 0.0007562300000000, -0.0001168500000000, 0.0041713400000000 ] - [ 0.0009938300000000, 0.0001300800000000, 0.0042756900000000 ] - [ 0.0001045200000000, 0.0011362200000000, 0.0042586700000000 ] - [ 0.0012049300000000, 0.0001539300000000, 0.0043250900000000 ] - [ -0.0026075100000000, 0.0046954000000000, -0.0001368400000000 ] - [ -0.0044284600000000, 0.0029010000000000, -0.0013482800000000 ] - [ 0.0008364400000000, 0.0000763100000000, -0.0024757200000000 ] - [ -0.0007618000000000, 0.0004670100000000, -0.0044043800000000 ] - [ -0.0007954000000000, 0.0003211700000000, -0.0042846600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000056600000000, 0.0009887400000000, -0.0001159900000000 ] - [ -0.0002825000000000, -0.0003453100000000, 0.0009735400000000 ] - [ 0.0001708900000000, -0.0010818500000000, 0.0009024000000000 ] - [ 0.0003300100000000, -0.0010309800000000, 0.0010555900000000 ] - [ 0.0090506200000000, 0.0014497800000000, 0.0040006900000000 ] - [ -0.0000701200000000, 0.0000615100000000, -0.0007815000000000 ] - [ -0.0013165400000000, -0.0023114300000000, -0.0011119800000000 ] - [ -0.0000523600000000, -0.0008677500000000, -0.0007650900000000 ] - [ -0.0001446500000000, 0.0004069600000000, -0.0007006300000000 ] - [ -0.0004142300000000, 0.0004201100000000, -0.0008577700000000 ] - [ 0.0005581800000000, 0.0009259200000000, 0.0003643400000000 ] - [ 0.0005748600000000, 0.0003713900000000, -0.0006672800000000 ] - [ -0.0005256100000000, 0.0008227100000000, 0.0018812400000000 ] - [ 0.0606292400000000, 0.0793271600000000, 0.0088737500000000 ] - [ -0.0000709300000000, 0.0003316100000000, 0.0006529200000000 ] - [ -0.0000388200000000, -0.0003207600000000, 0.0000637900000000 ] - [ 0.0009622400000000, 0.0008603000000000, -0.0011012100000000 ] - [ 0.0068083400000000, 0.0045796100000000, 0.0034047000000000 ] - [ 0.0010047400000000, 0.0013148700000000, -0.0008236200000000 ] - [ 0.0008758300000000, 0.0021527300000000, -0.0004567400000000 ] - [ -0.0010396400000000, 0.0013728000000000, 0.0008679300000000 ] - [ -0.0008023800000000, 0.0014161100000000, 0.0009188800000000 ] - [ -0.0004854000000000, 0.0015269500000000, -0.0004629000000000 ] - [ -0.0015468500000000, 0.0009164200000000, 0.0010223100000000 ] - [ -0.0015860500000000, -0.0011956400000000, -0.0018789100000000 ] - [ -0.0008382400000000, -0.0013762600000000, 0.0008683600000000 ] - [ -0.0008571600000000, -0.0004385500000000, 0.0011492000000000 ] - [ -0.0010492100000000, -0.0009140400000000, 0.0008532700000000 ] - [ 0.0014710500000000, -0.0016537200000000, 0.0004901100000000 ] - [ 0.0008653800000000, -0.0013899100000000, -0.0009895500000000 ] - [ 0.0009579900000000, -0.0008833700000000, -0.0009031700000000 ] - [ 0.0010788200000000, -0.0007481800000000, -0.0011357100000000 ] - [ 0.0034848200000000, 0.0009436000000000, -0.0020841800000000 ] - [ 0.0033986900000000, -0.0016767500000000, -0.0012450700000000 ] - [ 0.0032424000000000, 0.0015938000000000, -0.0013356100000000 ] - [ 0.0029957200000000, 0.0020674400000000, -0.0011428900000000 ] - [ -0.0031682300000000, 0.0014294900000000, 0.0012370400000000 ] - [ -0.0029287300000000, 0.0018240100000000, 0.0017233100000000 ] - [ -0.0031049500000000, 0.0016139500000000, 0.0009953700000000 ] - [ -0.0040677200000000, 0.0014050100000000, 0.0006058600000000 ] - [ -0.0046453700000000, 0.0000491900000000, 0.0010626500000000 ] - [ -0.0028479700000000, -0.0017795000000000, 0.0012448100000000 ] - [ -0.0027021800000000, -0.0006177200000000, 0.0016121500000000 ] - [ -0.0032590500000000, -0.0012493100000000, 0.0013461800000000 ] - [ 0.0032526700000000, -0.0019061700000000, -0.0010638000000000 ] - [ 0.0033634500000000, -0.0017894500000000, -0.0018119300000000 ] - [ 0.0032247300000000, -0.0011184500000000, -0.0014523300000000 ] - [ 0.0032519600000000, -0.0010806400000000, -0.0013613200000000 ] - [ -0.0644629700000000, -0.1060964100000000, -0.0214682300000000 ] - [ 0.0050271300000000, -0.0025573800000000, -0.0063801600000000 ] - [ 0.0049624600000000, -0.0013600400000000, -0.0061054100000000 ] - [ 0.0048113900000000, -0.0019981900000000, -0.0061806400000000 ] - [ -0.0046798900000000, -0.0021743900000000, 0.0062547300000000 ] - [ -0.0048595300000000, -0.0021684700000000, 0.0062220600000000 ] - [ -0.0048271300000000, -0.0021739700000000, 0.0062272800000000 ] - [ -0.0042112200000000, -0.0021644900000000, 0.0056430100000000 ] - [ -0.0048839000000000, 0.0020880900000000, 0.0061756000000000 ] - [ -0.0031761500000000, 0.0077195700000000, 0.0038939200000000 ] - [ -0.0045858300000000, 0.0024942300000000, 0.0061954500000000 ] - [ -0.0051985000000000, 0.0050704800000000, 0.0072682300000000 ] - [ 0.0044716500000000, 0.0013526000000000, -0.0056927900000000 ] - [ 0.0050182800000000, 0.0016118700000000, -0.0060827500000000 ] - [ 0.0046189700000000, 0.0027763400000000, -0.0062661200000000 ] - [ 0.0045290400000000, 0.0027533400000000, -0.0062125500000000 ] - [ -0.0008056700000000, 0.0022034200000000, -0.0041248300000000 ] - [ -0.0010322300000000, 0.0001563800000000, -0.0041065800000000 ] - [ -0.0004140100000000, -0.0016599700000000, -0.0034585400000000 ] - [ -0.0007683100000000, -0.0005413100000000, -0.0044829800000000 ] - [ 0.0016628500000000, 0.0003664500000000, 0.0045879500000000 ] - [ -0.0002482000000000, 0.0004467800000000, 0.0050001900000000 ] - [ 0.0006115800000000, -0.0007269000000000, 0.0041862500000000 ] - [ 0.0011603600000000, -0.0006562200000000, 0.0041392400000000 ] - [ 0.0007700500000000, 0.0000274300000000, 0.0044045800000000 ] - [ 0.0012946800000000, -0.0014844000000000, 0.0032855300000000 ] - [ 0.0005379300000000, 0.0002202300000000, 0.0039959600000000 ] - [ -0.0013856200000000, 0.0049431900000000, 0.0005198600000000 ] - [ -0.0040303300000000, 0.0070626500000000, 0.0013399900000000 ] - [ -0.0020062000000000, 0.0011050400000000, -0.0044470300000000 ] - [ -0.0009339200000000, -0.0006094100000000, -0.0041238500000000 ] - [ -0.0006688700000000, -0.0004229900000000, -0.0041286100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000594400000000, -0.0022190300000000, 0.0015635100000000 ] - [ 0.0003387300000000, -0.0008767000000000, 0.0004712300000000 ] - [ -0.0001114000000000, -0.0001338800000000, 0.0005441400000000 ] - [ -0.0002692000000000, -0.0001841000000000, 0.0003936700000000 ] - [ -0.0089833400000000, -0.0025053300000000, -0.0054666900000000 ] - [ 0.0000111500000000, -0.0012763000000000, -0.0006681400000000 ] - [ 0.0012886900000000, 0.0011009700000000, -0.0003432500000000 ] - [ -0.0000087700000000, -0.0003485200000000, -0.0006832100000000 ] - [ 0.0000803100000000, 0.0008136700000000, -0.0007466100000000 ] - [ 0.0003548600000000, 0.0007982800000000, -0.0005903500000000 ] - [ -0.0006246000000000, 0.0002870700000000, -0.0018232300000000 ] - [ -0.0006404400000000, 0.0008479900000000, -0.0007779100000000 ] - [ 0.0005817300000000, 0.0004061600000000, -0.0004258900000000 ] - [ -0.0577716000000000, -0.0762337100000000, -0.0069735100000000 ] - [ 0.0001311300000000, 0.0008863800000000, 0.0007948600000000 ] - [ 0.0001023600000000, 0.0015379700000000, 0.0013861500000000 ] - [ 0.0010373700000000, 0.0013661100000000, -0.0006066800000000 ] - [ -0.0047334300000000, -0.0023428000000000, -0.0050619700000000 ] - [ 0.0009890900000000, 0.0009114000000000, -0.0008850000000000 ] - [ 0.0011172900000000, 0.0000728300000000, -0.0012534200000000 ] - [ -0.0009539500000000, 0.0008523300000000, 0.0008402000000000 ] - [ -0.0011921000000000, 0.0008087600000000, 0.0007895000000000 ] - [ -0.0015087500000000, 0.0006937900000000, 0.0021890200000000 ] - [ -0.0004439900000000, 0.0013117900000000, 0.0006810200000000 ] - [ -0.0004130000000000, -0.0010308900000000, 0.0035714400000000 ] - [ -0.0011555600000000, -0.0008511700000000, 0.0008414300000000 ] - [ -0.0011406100000000, -0.0017894200000000, 0.0005602800000000 ] - [ -0.0009439600000000, -0.0013133000000000, 0.0008551500000000 ] - [ 0.0005266900000000, -0.0005585600000000, -0.0022032800000000 ] - [ 0.0011288400000000, -0.0008339000000000, -0.0007179500000000 ] - [ 0.0010352100000000, -0.0013448500000000, -0.0008048400000000 ] - [ 0.0009145300000000, -0.0014798300000000, -0.0005742300000000 ] - [ 0.0029824200000000, 0.0018261400000000, -0.0005791800000000 ] - [ 0.0030042200000000, 0.0044217600000000, -0.0013956300000000 ] - [ 0.0032088900000000, 0.0011898300000000, -0.0013228800000000 ] - [ 0.0034541700000000, 0.0007182100000000, -0.0015158300000000 ] - [ -0.0032817500000000, 0.0013531500000000, 0.0014202200000000 ] - [ -0.0035226500000000, 0.0009596800000000, 0.0009352400000000 ] - [ -0.0033522700000000, 0.0011711800000000, 0.0016762400000000 ] - [ -0.0023740600000000, 0.0013795700000000, 0.0020611700000000 ] - [ -0.0018118100000000, -0.0028069100000000, 0.0015959500000000 ] - [ -0.0036056300000000, -0.0010068400000000, 0.0014137200000000 ] - [ -0.0037618200000000, -0.0021531000000000, 0.0010508400000000 ] - [ -0.0031915700000000, -0.0015349400000000, 0.0013122300000000 ] - [ 0.0031999400000000, -0.0008763000000000, -0.0015944500000000 ] - [ 0.0030887200000000, -0.0009883700000000, -0.0008497900000000 ] - [ 0.0032250000000000, -0.0016672900000000, -0.0012068300000000 ] - [ 0.0031990000000000, -0.0017048500000000, -0.0012982600000000 ] - [ 0.0708624400000000, 0.0995485400000000, 0.0083407800000000 ] - [ 0.0043725500000000, -0.0020613900000000, -0.0060153100000000 ] - [ 0.0044282400000000, -0.0032634300000000, -0.0062869100000000 ] - [ 0.0045819400000000, -0.0026239100000000, -0.0062114400000000 ] - [ -0.0047124400000000, -0.0024481000000000, 0.0061369200000000 ] - [ -0.0045342500000000, -0.0024598900000000, 0.0061671900000000 ] - [ -0.0045647000000000, -0.0024476000000000, 0.0061635400000000 ] - [ -0.0051867000000000, -0.0024559200000000, 0.0067529100000000 ] - [ -0.0045103000000000, 0.0025301800000000, 0.0062172700000000 ] - [ -0.0062027200000000, -0.0030335100000000, 0.0084709000000000 ] - [ -0.0048069900000000, 0.0021268800000000, 0.0061964900000000 ] - [ -0.0041848100000000, -0.0004838600000000, 0.0051109100000000 ] - [ 0.0049218700000000, 0.0032734000000000, -0.0067011100000000 ] - [ 0.0043741300000000, 0.0030124000000000, -0.0063100800000000 ] - [ 0.0047748500000000, 0.0018422600000000, -0.0061262200000000 ] - [ 0.0048640200000000, 0.0018664100000000, -0.0061792400000000 ] - [ -0.0007818400000000, -0.0025235300000000, -0.0043773300000000 ] - [ -0.0005481100000000, -0.0004753500000000, -0.0043913000000000 ] - [ -0.0011668200000000, 0.0013430600000000, -0.0050284100000000 ] - [ -0.0008155000000000, 0.0002296700000000, -0.0040110000000000 ] - [ -0.0000817300000000, -0.0006749100000000, 0.0038970700000000 ] - [ 0.0018294300000000, -0.0007526000000000, 0.0034906400000000 ] - [ 0.0009706700000000, 0.0004149800000000, 0.0043033200000000 ] - [ 0.0004200900000000, 0.0003423200000000, 0.0043552500000000 ] - [ 0.0008126500000000, 0.0002893900000000, 0.0040898400000000 ] - [ 0.0002887400000000, 0.0018008700000000, 0.0052017600000000 ] - [ 0.0010475300000000, 0.0000907100000000, 0.0045004000000000 ] - [ 0.0030527100000000, -0.0048003400000000, 0.0081628800000000 ] - [ 0.0023757700000000, -0.0067325600000000, -0.0097297300000000 ] - [ 0.0004211600000000, -0.0007921800000000, -0.0040363400000000 ] - [ -0.0006487700000000, 0.0009250800000000, -0.0043668500000000 ] - [ -0.0009165900000000, 0.0007388300000000, -0.0043649900000000 ]- atom: 49 displacement: [ -0.0054500108914530, 0.0000000000000000, 0.0083843533610556 ] forces: - [ -0.0007486600000000, -0.0013202100000000, 0.0011993500000000 ] - [ 0.0014273000000000, -0.0000185800000000, -0.0002329100000000 ] - [ -0.0000671200000000, -0.0005379200000000, 0.0005759500000000 ] - [ -0.0000442400000000, -0.0005411300000000, 0.0003757700000000 ] - [ -0.0044495400000000, -0.0007892300000000, -0.0017906800000000 ] - [ 0.0004480500000000, -0.0011090800000000, -0.0010163500000000 ] - [ -0.0015741000000000, -0.0007703600000000, -0.0004836900000000 ] - [ 0.0000649200000000, -0.0005646300000000, -0.0007861800000000 ] - [ 0.0007356600000000, 0.0001048400000000, -0.0006780800000000 ] - [ -0.0004569600000000, 0.0004595200000000, -0.0005648200000000 ] - [ 0.0005759800000000, 0.0010295600000000, -0.0016482200000000 ] - [ -0.0004150200000000, 0.0007652700000000, -0.0005657700000000 ] - [ 0.0006728200000000, 0.0011490800000000, 0.0010178400000000 ] - [ -0.0370197900000000, -0.0238887500000000, 0.0150991300000000 ] - [ 0.0000936000000000, 0.0006529200000000, 0.0007204200000000 ] - [ 0.0001479500000000, 0.0006992300000000, 0.0013362100000000 ] - [ -0.0000151400000000, 0.0010126100000000, -0.0014272200000000 ] - [ 0.0081008600000000, 0.0071087800000000, 0.0001460200000000 ] - [ 0.0009646200000000, 0.0010677900000000, -0.0008457600000000 ] - [ 0.0011172600000000, 0.0005194900000000, -0.0012671000000000 ] - [ -0.0010980300000000, 0.0012028400000000, 0.0008623300000000 ] - [ -0.0008915600000000, 0.0012044000000000, 0.0008111100000000 ] - [ -0.0020266500000000, 0.0000660400000000, 0.0017648200000000 ] - [ -0.0005923700000000, 0.0011116800000000, 0.0006239800000000 ] - [ -0.0008428300000000, -0.0027475000000000, 0.0012696900000000 ] - [ -0.0012684300000000, -0.0009758000000000, 0.0008682200000000 ] - [ -0.0008140700000000, -0.0011085600000000, 0.0007624500000000 ] - [ -0.0010330400000000, -0.0011444100000000, 0.0008704400000000 ] - [ 0.0017573600000000, -0.0004277000000000, -0.0012203400000000 ] - [ 0.0005030700000000, -0.0013698300000000, -0.0001197000000000 ] - [ 0.0011020200000000, -0.0011699000000000, -0.0007883200000000 ] - [ 0.0009053400000000, -0.0012961900000000, -0.0006057400000000 ] - [ 0.0021858800000000, 0.0015375900000000, -0.0014518100000000 ] - [ -0.0086114100000000, -0.0047165700000000, -0.0015847500000000 ] - [ 0.0031845600000000, 0.0013623100000000, -0.0013266700000000 ] - [ 0.0032996700000000, 0.0012130100000000, -0.0014865000000000 ] - [ -0.0034642200000000, 0.0014112000000000, 0.0015343700000000 ] - [ -0.0030449600000000, 0.0016183600000000, 0.0015231800000000 ] - [ -0.0040822800000000, 0.0017048300000000, 0.0024207300000000 ] - [ -0.0027109900000000, 0.0013808900000000, 0.0016568800000000 ] - [ -0.0012990200000000, -0.0017508200000000, 0.0005593700000000 ] - [ -0.0039267800000000, -0.0014207600000000, 0.0012991600000000 ] - [ -0.0029214600000000, -0.0020702100000000, 0.0009771100000000 ] - [ -0.0032681600000000, -0.0013948500000000, 0.0013611400000000 ] - [ 0.0037671000000000, -0.0012249200000000, -0.0010594600000000 ] - [ 0.0025339500000000, -0.0018575600000000, -0.0001254200000000 ] - [ 0.0033301300000000, -0.0013954300000000, -0.0012203300000000 ] - [ 0.0031510900000000, -0.0014226700000000, -0.0012195700000000 ] - [ 0.0630815900000000, 0.0218555100000000, -0.0414895800000000 ] - [ 0.0038664500000000, -0.0026431800000000, -0.0064381100000000 ] - [ 0.0047979900000000, -0.0023816700000000, -0.0064681500000000 ] - [ 0.0046548700000000, -0.0023605000000000, -0.0061868700000000 ] - [ -0.0045550600000000, -0.0024090400000000, 0.0061483100000000 ] - [ -0.0047480600000000, -0.0015761900000000, 0.0067090500000000 ] - [ -0.0045964700000000, -0.0023503600000000, 0.0061210000000000 ] - [ -0.0050740600000000, -0.0024224300000000, 0.0064944800000000 ] - [ -0.0048559100000000, 0.0023964400000000, 0.0062475000000000 ] - [ -0.0050949800000000, -0.0004372100000000, 0.0065448500000000 ] - [ -0.0047740000000000, 0.0022493000000000, 0.0062439900000000 ] - [ -0.0044767400000000, 0.0034914200000000, 0.0059464300000000 ] - [ 0.0037525400000000, 0.0017636800000000, -0.0049512300000000 ] - [ 0.0048625600000000, 0.0023912200000000, -0.0063235000000000 ] - [ 0.0046368100000000, 0.0023267200000000, -0.0060690600000000 ] - [ 0.0047743900000000, 0.0022325700000000, -0.0061640900000000 ] - [ -0.0062066000000000, 0.0004406000000000, 0.0022355900000000 ] - [ -0.0007311300000000, -0.0001622300000000, -0.0045209300000000 ] - [ -0.0009549700000000, 0.0004362500000000, -0.0046586200000000 ] - [ -0.0007484800000000, -0.0001279300000000, -0.0043245200000000 ] - [ 0.0002121900000000, -0.0002345000000000, 0.0040809500000000 ] - [ 0.0016750700000000, 0.0006249900000000, 0.0026246100000000 ] - [ 0.0007838900000000, 0.0000179700000000, 0.0042559400000000 ] - [ 0.0009572600000000, -0.0001875500000000, 0.0041067900000000 ] - [ 0.0008754300000000, 0.0001007000000000, 0.0043355700000000 ] - [ 0.0008773700000000, -0.0003416600000000, 0.0049245300000000 ] - [ 0.0009148100000000, 0.0001337300000000, 0.0042127700000000 ] - [ 0.0013426300000000, -0.0017712400000000, 0.0074491400000000 ] - [ -0.0061819400000000, 0.0064695100000000, 0.0038990200000000 ] - [ -0.0008747300000000, 0.0005640900000000, -0.0026281600000000 ] - [ -0.0007272200000000, 0.0003395300000000, -0.0042788600000000 ] - [ -0.0008478500000000, 0.0002228500000000, -0.0041991000000000 ]- atom: 49 displacement: [ 0.0054500108914530, 0.0000000000000000, -0.0083843533610556 ] forces: - [ 0.0008196800000000, 0.0001071900000000, 0.0002394200000000 ] - [ -0.0013650100000000, -0.0011878700000000, 0.0016776300000000 ] - [ 0.0001274200000000, -0.0006761100000000, 0.0008714100000000 ] - [ 0.0001026300000000, -0.0006756400000000, 0.0010708800000000 ] - [ 0.0043568200000000, -0.0003809700000000, 0.0003217100000000 ] - [ -0.0005084400000000, -0.0001140900000000, -0.0004277400000000 ] - [ 0.0014934100000000, -0.0004476700000000, -0.0009542600000000 ] - [ -0.0001242200000000, -0.0006497700000000, -0.0006610100000000 ] - [ -0.0007926000000000, 0.0011064500000000, -0.0007697900000000 ] - [ 0.0004013000000000, 0.0007574500000000, -0.0008832400000000 ] - [ -0.0006322200000000, 0.0001841200000000, 0.0002204100000000 ] - [ 0.0003518000000000, 0.0004474600000000, -0.0008783800000000 ] - [ -0.0006100100000000, 0.0000707500000000, 0.0004277800000000 ] - [ 0.0372082600000000, 0.0253663700000000, -0.0134011800000000 ] - [ -0.0000326300000000, 0.0005630600000000, 0.0007268100000000 ] - [ -0.0000854400000000, 0.0005202100000000, 0.0001114600000000 ] - [ 0.0019969000000000, 0.0012130400000000, -0.0002850000000000 ] - [ -0.0061281600000000, -0.0049261300000000, -0.0018686800000000 ] - [ 0.0010281100000000, 0.0011588900000000, -0.0008596800000000 ] - [ 0.0008768300000000, 0.0017033600000000, -0.0004386800000000 ] - [ -0.0008947800000000, 0.0010251300000000, 0.0008428000000000 ] - [ -0.0011032500000000, 0.0010201000000000, 0.0008951300000000 ] - [ 0.0000263300000000, 0.0021603200000000, -0.0000785200000000 ] - [ -0.0014009600000000, 0.0011166700000000, 0.0010806300000000 ] - [ -0.0011386700000000, 0.0005373100000000, 0.0004416500000000 ] - [ -0.0007259800000000, -0.0012493300000000, 0.0008360300000000 ] - [ -0.0011761000000000, -0.0011186400000000, 0.0009406500000000 ] - [ -0.0009600900000000, -0.0010826200000000, 0.0008347100000000 ] - [ 0.0002432200000000, -0.0017921500000000, -0.0004646700000000 ] - [ 0.0014895300000000, -0.0008582700000000, -0.0015818000000000 ] - [ 0.0008905200000000, -0.0010575900000000, -0.0009172900000000 ] - [ 0.0010873300000000, -0.0009310300000000, -0.0010983000000000 ] - [ 0.0042652600000000, 0.0012456700000000, -0.0012016000000000 ] - [ 0.0152107100000000, 0.0075367200000000, -0.0010402600000000 ] - [ 0.0032677800000000, 0.0014205200000000, -0.0013323600000000 ] - [ 0.0031546500000000, 0.0015660800000000, -0.0011725500000000 ] - [ -0.0029895300000000, 0.0013730800000000, 0.0011262300000000 ] - [ -0.0034123100000000, 0.0011598100000000, 0.0011313600000000 ] - [ -0.0023648600000000, 0.0010726000000000, 0.0002241100000000 ] - [ -0.0037409900000000, 0.0014023800000000, 0.0010024200000000 ] - [ -0.0051466500000000, -0.0010423800000000, 0.0021010200000000 ] - [ -0.0025319200000000, -0.0013587000000000, 0.0013596100000000 ] - [ -0.0035230000000000, -0.0007304800000000, 0.0016750200000000 ] - [ -0.0031859200000000, -0.0013892200000000, 0.0012982600000000 ] - [ 0.0026827200000000, -0.0015582900000000, -0.0015986600000000 ] - [ 0.0039158200000000, -0.0009323100000000, -0.0025217600000000 ] - [ 0.0031217300000000, -0.0013889100000000, -0.0014376600000000 ] - [ 0.0033031300000000, -0.0013610200000000, -0.0014392600000000 ] - [ -0.0538809300000000, -0.0268794900000000, 0.0289156400000000 ] - [ 0.0055177000000000, -0.0019811900000000, -0.0059552200000000 ] - [ 0.0045920800000000, -0.0022434300000000, -0.0059251400000000 ] - [ 0.0047352400000000, -0.0022624600000000, -0.0062067600000000 ] - [ -0.0048363200000000, -0.0022135000000000, 0.0062449500000000 ] - [ -0.0046387000000000, -0.0030392900000000, 0.0056877900000000 ] - [ -0.0047945400000000, -0.0022708300000000, 0.0062714800000000 ] - [ -0.0043135000000000, -0.0022000000000000, 0.0058965800000000 ] - [ -0.0045336500000000, 0.0022286400000000, 0.0061455000000000 ] - [ -0.0042975000000000, 0.0050506600000000, 0.0058578600000000 ] - [ -0.0046168500000000, 0.0023716200000000, 0.0061496800000000 ] - [ -0.0049078200000000, 0.0011308600000000, 0.0064469400000000 ] - [ 0.0056385900000000, 0.0028554000000000, -0.0074371400000000 ] - [ 0.0045259900000000, 0.0022318800000000, -0.0060688700000000 ] - [ 0.0047535100000000, 0.0022953500000000, -0.0063232800000000 ] - [ 0.0046161500000000, 0.0023881100000000, -0.0062294800000000 ] - [ 0.0048464100000000, -0.0008726000000000, -0.0111411800000000 ] - [ -0.0008556700000000, -0.0001489600000000, -0.0039684700000000 ] - [ -0.0006280600000000, -0.0007463900000000, -0.0038365900000000 ] - [ -0.0008355600000000, -0.0001848800000000, -0.0041662300000000 ] - [ 0.0013640100000000, -0.0000801400000000, 0.0044134200000000 ] - [ -0.0000875200000000, -0.0009416900000000, 0.0058612000000000 ] - [ 0.0008002100000000, -0.0003316800000000, 0.0042409700000000 ] - [ 0.0006252100000000, -0.0001243100000000, 0.0043855200000000 ] - [ 0.0007092700000000, 0.0002102400000000, 0.0041561200000000 ] - [ 0.0006991300000000, 0.0006684900000000, 0.0035725500000000 ] - [ 0.0006669600000000, 0.0001810400000000, 0.0042784800000000 ] - [ 0.0002516100000000, 0.0020528100000000, 0.0010448100000000 ] - [ 0.0043155200000000, -0.0058833700000000, -0.0120785900000000 ] - [ -0.0006890500000000, -0.0002539400000000, -0.0058670800000000 ] - [ -0.0008548000000000, -0.0000240300000000, -0.0042156300000000 ] - [ -0.0007352900000000, 0.0000915500000000, -0.0042945900000000 ]- atom: 65 displacement: [ 0.0099999779583219, 0.0000000000000000, -0.0000209960252616 ] forces: - [ 0.0051579200000000, -0.0036254500000000, 0.0081456600000000 ] - [ 0.0053512100000000, 0.0002360600000000, -0.0063984300000000 ] - [ -0.0002418900000000, -0.0006047800000000, 0.0007035200000000 ] - [ 0.0003215800000000, -0.0006527300000000, 0.0007553300000000 ] - [ 0.0004510900000000, -0.0010200900000000, -0.0032247200000000 ] - [ 0.0000309100000000, -0.0006007000000000, -0.0004285200000000 ] - [ -0.0034078800000000, -0.0008882200000000, -0.0022748100000000 ] - [ 0.0006307600000000, -0.0004007900000000, -0.0004337400000000 ] - [ -0.0004659600000000, 0.0008620000000000, -0.0009753400000000 ] - [ 0.0003081700000000, 0.0004565400000000, -0.0006293000000000 ] - [ 0.0012488100000000, -0.0008942700000000, -0.0028497500000000 ] - [ 0.0008875700000000, 0.0026623400000000, 0.0004077900000000 ] - [ 0.0010531600000000, 0.0007783100000000, 0.0005683700000000 ] - [ -0.0082307300000000, -0.0003880900000000, 0.0024101200000000 ] - [ 0.0001512600000000, 0.0005046200000000, 0.0005366100000000 ] - [ 0.0003557400000000, 0.0005745700000000, 0.0010506400000000 ] - [ 0.0010146600000000, 0.0012626000000000, -0.0008643900000000 ] - [ 0.0023323900000000, 0.0012178800000000, -0.0009293200000000 ] - [ 0.0010002000000000, 0.0010517400000000, -0.0007720000000000 ] - [ 0.0009918000000000, 0.0011685900000000, -0.0009380700000000 ] - [ -0.0008921200000000, 0.0011167500000000, 0.0009364300000000 ] - [ -0.0010744800000000, 0.0011628600000000, 0.0007750300000000 ] - [ -0.0009427200000000, 0.0012056300000000, 0.0023918900000000 ] - [ -0.0016830000000000, 0.0007219400000000, -0.0008212500000000 ] - [ 0.0002082800000000, -0.0020742900000000, 0.0020469500000000 ] - [ -0.0012894700000000, -0.0011642000000000, 0.0007333200000000 ] - [ -0.0001746100000000, -0.0014352600000000, 0.0012805700000000 ] - [ -0.0013949400000000, -0.0010470100000000, 0.0007853000000000 ] - [ 0.0098654500000000, 0.0007895100000000, -0.0040340400000000 ] - [ -0.0003935400000000, -0.0016014700000000, 0.0014676300000000 ] - [ 0.0010386200000000, -0.0010235700000000, -0.0008191600000000 ] - [ 0.0009291200000000, -0.0012082400000000, -0.0008859500000000 ] - [ 0.0027732000000000, 0.0012426500000000, -0.0011873400000000 ] - [ 0.0096561300000000, 0.0033382700000000, 0.0007079800000000 ] - [ 0.0030911200000000, 0.0013530800000000, -0.0011463500000000 ] - [ 0.0032864300000000, 0.0015016400000000, -0.0014630700000000 ] - [ -0.0029606500000000, 0.0011125200000000, 0.0014417100000000 ] - [ -0.0033565400000000, 0.0015784300000000, 0.0013099200000000 ] - [ -0.0024610200000000, 0.0011374000000000, 0.0014171700000000 ] - [ -0.0043330700000000, 0.0007379500000000, 0.0008415600000000 ] - [ -0.0029954700000000, -0.0015848400000000, 0.0017672100000000 ] - [ -0.0035160500000000, -0.0013367400000000, 0.0011004100000000 ] - [ -0.0023460600000000, -0.0021254400000000, 0.0018474900000000 ] - [ -0.0036784600000000, -0.0011861700000000, 0.0010568800000000 ] - [ 0.0046401600000000, -0.0022022000000000, 0.0000787600000000 ] - [ 0.0018545500000000, -0.0017336500000000, 0.0003898900000000 ] - [ 0.0033289000000000, -0.0014159600000000, -0.0013372400000000 ] - [ 0.0031355800000000, -0.0013348300000000, -0.0013185600000000 ] - [ 0.0093798600000000, -0.0023120600000000, -0.0097089100000000 ] - [ 0.0044010300000000, -0.0025537500000000, -0.0063126400000000 ] - [ 0.0048260300000000, -0.0019381400000000, -0.0063038500000000 ] - [ 0.0047113900000000, -0.0022863600000000, -0.0061339400000000 ] - [ -0.0048278100000000, -0.0021310900000000, 0.0061006600000000 ] - [ -0.0046589900000000, -0.0026808300000000, 0.0064184600000000 ] - [ -0.0049019600000000, -0.0031792000000000, 0.0053778400000000 ] - [ -0.0052087500000000, -0.0012690800000000, 0.0069157100000000 ] - [ -0.0048978600000000, 0.0022885500000000, 0.0061631500000000 ] - [ -0.0040087600000000, 0.0028159200000000, 0.0067470800000000 ] - [ -0.0051070200000000, 0.0020576000000000, 0.0060753800000000 ] - [ -0.0013294300000000, 0.0000828500000000, 0.0090403600000000 ] - [ 0.0083384100000000, 0.0055684800000000, -0.0102154400000000 ] - [ 0.0030700900000000, 0.0035243900000000, -0.0073618700000000 ] - [ 0.0046656100000000, 0.0024536500000000, -0.0061393500000000 ] - [ 0.0047002700000000, 0.0021880100000000, -0.0062596200000000 ] - [ -0.0368776500000000, -0.0003361600000000, -0.0020085700000000 ] - [ 0.0034538700000000, -0.0000820000000000, -0.0041835300000000 ] - [ -0.0010545800000000, -0.0003293100000000, -0.0041814600000000 ] - [ -0.0005383000000000, -0.0001949500000000, -0.0042977300000000 ] - [ 0.0014943600000000, -0.0016126500000000, 0.0037832100000000 ] - [ 0.0014392300000000, 0.0028254600000000, 0.0048288600000000 ] - [ 0.0014922300000000, 0.0019423500000000, 0.0037939200000000 ] - [ 0.0014355800000000, -0.0030023700000000, 0.0047532000000000 ] - [ 0.0005779100000000, 0.0001020100000000, 0.0043143800000000 ] - [ 0.0011374800000000, 0.0001212000000000, 0.0041156700000000 ] - [ -0.0008046900000000, 0.0009103700000000, 0.0046651400000000 ] - [ 0.0015352500000000, 0.0003283600000000, 0.0038874500000000 ] - [ -0.0002289800000000, 0.0006987300000000, -0.0063436700000000 ] - [ 0.0000336600000000, -0.0005028600000000, -0.0021762000000000 ] - [ -0.0007333700000000, -0.0001513700000000, -0.0048204100000000 ] - [ -0.0007702600000000, 0.0004293500000000, -0.0037560700000000 ]- atom: 65 displacement: [ -0.0099999779583219, 0.0000000000000000, 0.0000209960252616 ] forces: - [ -0.0051407500000000, 0.0024357200000000, -0.0067695900000000 ] - [ -0.0052567200000000, -0.0014250200000000, 0.0077644700000000 ] - [ 0.0003033800000000, -0.0006135600000000, 0.0007443400000000 ] - [ -0.0002622800000000, -0.0005643400000000, 0.0006915500000000 ] - [ -0.0005145700000000, -0.0002008400000000, 0.0017619500000000 ] - [ -0.0000923700000000, -0.0006132600000000, -0.0010172200000000 ] - [ 0.0033825400000000, -0.0003110800000000, 0.0008185700000000 ] - [ -0.0006908200000000, -0.0008178700000000, -0.0010135700000000 ] - [ 0.0004070300000000, 0.0003546400000000, -0.0004713100000000 ] - [ -0.0003672200000000, 0.0007604300000000, -0.0008182700000000 ] - [ -0.0013330300000000, 0.0020852800000000, 0.0014037200000000 ] - [ -0.0009554400000000, -0.0014631500000000, -0.0018587200000000 ] - [ -0.0009963000000000, 0.0004385500000000, 0.0008770700000000 ] - [ 0.0082905300000000, 0.0015894900000000, -0.0009965200000000 ] - [ -0.0000918400000000, 0.0007116600000000, 0.0009114700000000 ] - [ -0.0002981900000000, 0.0006449000000000, 0.0003931700000000 ] - [ 0.0009778600000000, 0.0009613600000000, -0.0008420200000000 ] - [ -0.0003390000000000, 0.0010043800000000, -0.0007746200000000 ] - [ 0.0009933100000000, 0.0011762700000000, -0.0009363200000000 ] - [ 0.0010016400000000, 0.0010574800000000, -0.0007666900000000 ] - [ -0.0011020600000000, 0.0011107000000000, 0.0007714400000000 ] - [ -0.0009190400000000, 0.0010645100000000, 0.0009329800000000 ] - [ -0.0010469500000000, 0.0010267200000000, -0.0006829500000000 ] - [ -0.0003075300000000, 0.0015069600000000, 0.0025403600000000 ] - [ -0.0021955400000000, -0.0001577900000000, -0.0003303800000000 ] - [ -0.0007043300000000, -0.0010643400000000, 0.0009741000000000 ] - [ -0.0018246300000000, -0.0007967600000000, 0.0004270000000000 ] - [ -0.0005985000000000, -0.0011788200000000, 0.0009218900000000 ] - [ -0.0084151600000000, -0.0031128100000000, 0.0023356900000000 ] - [ 0.0025663300000000, -0.0006564400000000, -0.0031582500000000 ] - [ 0.0009541800000000, -0.0012033100000000, -0.0008888700000000 ] - [ 0.0010647500000000, -0.0010192700000000, -0.0008212700000000 ] - [ 0.0036807000000000, 0.0015406100000000, -0.0014726400000000 ] - [ -0.0031141200000000, -0.0004722000000000, -0.0032404300000000 ] - [ 0.0033600900000000, 0.0014318200000000, -0.0015131700000000 ] - [ 0.0031648900000000, 0.0012813100000000, -0.0011952400000000 ] - [ -0.0034905900000000, 0.0016699700000000, 0.0012171000000000 ] - [ -0.0030948400000000, 0.0012047700000000, 0.0013489700000000 ] - [ -0.0039682000000000, 0.0016443500000000, 0.0012238400000000 ] - [ -0.0021149200000000, 0.0020474000000000, 0.0018157800000000 ] - [ -0.0034565900000000, -0.0011983400000000, 0.0008955700000000 ] - [ -0.0029330600000000, -0.0014482100000000, 0.0015573000000000 ] - [ -0.0041112500000000, -0.0006527200000000, 0.0008088900000000 ] - [ -0.0027734700000000, -0.0015965000000000, 0.0015998200000000 ] - [ 0.0017687600000000, -0.0005638700000000, -0.0028000300000000 ] - [ 0.0046074300000000, -0.0010479900000000, -0.0030391400000000 ] - [ 0.0031213900000000, -0.0013680200000000, -0.0013217700000000 ] - [ 0.0033158300000000, -0.0014488000000000, -0.0013396000000000 ] - [ -0.0000177800000000, -0.0022867500000000, -0.0026043300000000 ] - [ 0.0049914400000000, -0.0020687000000000, -0.0060799200000000 ] - [ 0.0045657700000000, -0.0026871000000000, -0.0060863200000000 ] - [ 0.0046820200000000, -0.0023342000000000, -0.0062585000000000 ] - [ -0.0045649600000000, -0.0024895900000000, 0.0062917700000000 ] - [ -0.0047339600000000, -0.0019395700000000, 0.0059739200000000 ] - [ -0.0044898900000000, -0.0014354100000000, 0.0070199500000000 ] - [ -0.0041749100000000, -0.0033495700000000, 0.0054782100000000 ] - [ -0.0044947600000000, 0.0023313300000000, 0.0062287300000000 ] - [ -0.0053821400000000, 0.0018056200000000, 0.0056459600000000 ] - [ -0.0042833600000000, 0.0025654800000000, 0.0063159900000000 ] - [ -0.0080758600000000, 0.0045043100000000, 0.0033705000000000 ] - [ 0.0011592000000000, -0.0008616300000000, -0.0023252200000000 ] - [ 0.0063239800000000, 0.0010975200000000, -0.0050180900000000 ] - [ 0.0047281300000000, 0.0021675900000000, -0.0062519500000000 ] - [ 0.0046917800000000, 0.0024349100000000, -0.0061317700000000 ] - [ 0.0355084900000000, -0.0000372100000000, -0.0063405800000000 ] - [ -0.0050330200000000, -0.0002323200000000, -0.0043115500000000 ] - [ -0.0005292900000000, 0.0000157100000000, -0.0043095800000000 ] - [ -0.0010455300000000, -0.0001192600000000, -0.0041960400000000 ] - [ 0.0000906200000000, 0.0013107500000000, 0.0047114800000000 ] - [ 0.0001458200000000, -0.0031231100000000, 0.0036651400000000 ] - [ 0.0000884900000000, -0.0022690200000000, 0.0047012900000000 ] - [ 0.0001424600000000, 0.0026732900000000, 0.0037409700000000 ] - [ 0.0010062700000000, 0.0002123500000000, 0.0041797500000000 ] - [ 0.0004447900000000, 0.0001933700000000, 0.0043752100000000 ] - [ 0.0023940600000000, -0.0005980500000000, 0.0038313200000000 ] - [ 0.0000477900000000, -0.0000149700000000, 0.0045978400000000 ] - [ -0.0013500700000000, -0.0003857800000000, -0.0021490300000000 ] - [ -0.0016215800000000, 0.0008185100000000, -0.0063232400000000 ] - [ -0.0008494200000000, 0.0004650400000000, -0.0036710800000000 ] - [ -0.0008159000000000, -0.0001175300000000, -0.0047392700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015969200000000, -0.0026541200000000, 0.0034694800000000 ] - [ 0.0027453700000000, -0.0052094700000000, 0.0024553000000000 ] - [ 0.0001513400000000, 0.0000255700000000, 0.0003965600000000 ] - [ -0.0003794400000000, 0.0001399900000000, 0.0005052700000000 ] - [ 0.0010760700000000, 0.0026612700000000, 0.0069154500000000 ] - [ 0.0002428000000000, -0.0007298200000000, -0.0007943700000000 ] - [ 0.0031306500000000, 0.0037733700000000, -0.0027227500000000 ] - [ -0.0002792100000000, -0.0004129700000000, -0.0005324900000000 ] - [ 0.0004039800000000, 0.0010426900000000, -0.0008153100000000 ] - [ -0.0003308600000000, 0.0011796900000000, -0.0006647200000000 ] - [ -0.0052777100000000, -0.0022346200000000, 0.0008887800000000 ] - [ 0.0007906800000000, -0.0003683900000000, -0.0008314900000000 ] - [ -0.0001323700000000, 0.0005051500000000, 0.0006503100000000 ] - [ -0.0016512700000000, 0.0022103900000000, 0.0047736000000000 ] - [ 0.0002429800000000, 0.0008213300000000, 0.0008945800000000 ] - [ -0.0003835400000000, 0.0022958700000000, -0.0001499700000000 ] - [ 0.0010686500000000, 0.0012824800000000, -0.0007226700000000 ] - [ 0.0011305300000000, 0.0007762700000000, -0.0020670400000000 ] - [ 0.0009716800000000, 0.0009903700000000, -0.0009994300000000 ] - [ 0.0011139100000000, 0.0005780500000000, -0.0001068900000000 ] - [ -0.0010738500000000, 0.0005439800000000, 0.0009266200000000 ] - [ -0.0010351100000000, 0.0006926000000000, 0.0009039200000000 ] - [ -0.0002379100000000, 0.0025964800000000, -0.0000667900000000 ] - [ -0.0008293600000000, 0.0016602300000000, 0.0007297400000000 ] - [ -0.0024423300000000, 0.0045523800000000, -0.0030461400000000 ] - [ -0.0011511600000000, -0.0009735800000000, 0.0008716800000000 ] - [ -0.0014388300000000, -0.0037581700000000, 0.0013959300000000 ] - [ -0.0007747900000000, -0.0012419800000000, 0.0008337500000000 ] - [ 0.0032459600000000, 0.0006773800000000, -0.0018368000000000 ] - [ 0.0005952400000000, 0.0012752700000000, -0.0015077700000000 ] - [ 0.0009690000000000, -0.0016650300000000, -0.0007234600000000 ] - [ 0.0009691300000000, -0.0016865500000000, -0.0007483100000000 ] - [ 0.0032296000000000, 0.0015602400000000, -0.0013900200000000 ] - [ 0.0058063300000000, 0.0043229400000000, 0.0002120400000000 ] - [ 0.0031655000000000, 0.0011526800000000, -0.0013375700000000 ] - [ 0.0035882000000000, 0.0005152400000000, -0.0010986300000000 ] - [ -0.0035007600000000, 0.0010336400000000, 0.0014001700000000 ] - [ -0.0032386200000000, 0.0010531800000000, 0.0013376400000000 ] - [ -0.0021723200000000, 0.0070163400000000, 0.0033854600000000 ] - [ -0.0030645900000000, 0.0019791600000000, 0.0013766000000000 ] - [ -0.0022909500000000, -0.0021468100000000, -0.0004919500000000 ] - [ -0.0034858900000000, -0.0014614700000000, 0.0013181000000000 ] - [ -0.0043120500000000, -0.0022498200000000, 0.0023397900000000 ] - [ -0.0030217100000000, -0.0014972200000000, 0.0012387600000000 ] - [ 0.0028998100000000, 0.0010228900000000, -0.0041508700000000 ] - [ 0.0027170400000000, -0.0001413200000000, -0.0013762800000000 ] - [ 0.0030458000000000, -0.0018285800000000, -0.0013591900000000 ] - [ 0.0031816200000000, -0.0017938400000000, -0.0013229000000000 ] - [ 0.0045245800000000, 0.0000602400000000, -0.0055121900000000 ] - [ 0.0047167600000000, -0.0019950300000000, -0.0061910600000000 ] - [ 0.0043596100000000, -0.0038122500000000, -0.0057112400000000 ] - [ 0.0045382200000000, -0.0026970900000000, -0.0062645500000000 ] - [ -0.0043835300000000, -0.0028808100000000, 0.0061904600000000 ] - [ -0.0046566900000000, -0.0028081800000000, 0.0062599000000000 ] - [ -0.0054462600000000, -0.0017934200000000, 0.0057990700000000 ] - [ -0.0035103700000000, -0.0017121700000000, 0.0060328200000000 ] - [ -0.0046700500000000, 0.0021808400000000, 0.0061462900000000 ] - [ -0.0056789000000000, 0.0006669400000000, 0.0049508600000000 ] - [ -0.0046929900000000, 0.0023736200000000, 0.0061698000000000 ] - [ -0.0092138600000000, 0.0070909900000000, 0.0010501100000000 ] - [ 0.0074290800000000, 0.0092276900000000, -0.0118711900000000 ] - [ 0.0046112700000000, 0.0032619000000000, -0.0067360400000000 ] - [ 0.0050058600000000, 0.0015445100000000, -0.0062104500000000 ] - [ 0.0048614500000000, 0.0017300000000000, -0.0061663500000000 ] - [ -0.0010617500000000, -0.0360988500000000, -0.0008238000000000 ] - [ -0.0007146200000000, -0.0006854600000000, -0.0042954400000000 ] - [ -0.0009633900000000, 0.0022281200000000, -0.0041761400000000 ] - [ -0.0008295500000000, 0.0004034400000000, -0.0041223600000000 ] - [ -0.0013211800000000, 0.0001930600000000, 0.0037500500000000 ] - [ 0.0036438600000000, 0.0020955400000000, 0.0037292000000000 ] - [ 0.0022484400000000, 0.0001971800000000, 0.0047296000000000 ] - [ -0.0021651700000000, 0.0020774000000000, 0.0046413800000000 ] - [ 0.0007362600000000, 0.0006964600000000, 0.0041712100000000 ] - [ 0.0007575300000000, 0.0014300000000000, 0.0047146700000000 ] - [ 0.0015463200000000, -0.0008257300000000, 0.0049805700000000 ] - [ 0.0009618300000000, -0.0017236400000000, 0.0031259900000000 ] - [ -0.0013323500000000, -0.0002349900000000, -0.0039748100000000 ] - [ -0.0001290000000000, 0.0001730600000000, -0.0034894000000000 ] - [ -0.0004862400000000, 0.0010732300000000, -0.0046637700000000 ] - [ -0.0010655000000000, 0.0006800600000000, -0.0045888500000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016901700000000, 0.0014377900000000, -0.0020076200000000 ] - [ -0.0027049300000000, 0.0040004100000000, -0.0009902000000000 ] - [ -0.0000941400000000, -0.0012434500000000, 0.0010486600000000 ] - [ 0.0004409500000000, -0.0013585600000000, 0.0009426200000000 ] - [ -0.0011346200000000, -0.0038418200000000, -0.0083189000000000 ] - [ -0.0003048200000000, -0.0004904500000000, -0.0006523000000000 ] - [ -0.0031824600000000, -0.0050050600000000, 0.0013280000000000 ] - [ 0.0002216000000000, -0.0008020900000000, -0.0009144800000000 ] - [ -0.0004569700000000, 0.0001697600000000, -0.0006304000000000 ] - [ 0.0002712100000000, 0.0000349400000000, -0.0007800300000000 ] - [ 0.0052173800000000, 0.0034476100000000, -0.0023401000000000 ] - [ -0.0008557200000000, 0.0015996400000000, -0.0006125100000000 ] - [ 0.0001924800000000, 0.0007107900000000, 0.0007990400000000 ] - [ 0.0017040300000000, -0.0010139600000000, -0.0032950900000000 ] - [ -0.0001849900000000, 0.0003966800000000, 0.0005530800000000 ] - [ 0.0004485400000000, -0.0010896300000000, 0.0016067000000000 ] - [ 0.0009248300000000, 0.0009464600000000, -0.0009865200000000 ] - [ 0.0008633900000000, 0.0014606900000000, 0.0003632000000000 ] - [ 0.0010229800000000, 0.0012355200000000, -0.0007087300000000 ] - [ 0.0008774900000000, 0.0016480000000000, -0.0016067300000000 ] - [ -0.0009201300000000, 0.0016835500000000, 0.0007803100000000 ] - [ -0.0009585900000000, 0.0015352500000000, 0.0008035700000000 ] - [ -0.0017585900000000, -0.0003725500000000, 0.0017761500000000 ] - [ -0.0011674600000000, 0.0005612700000000, 0.0009719400000000 ] - [ 0.0003603900000000, -0.0063970400000000, 0.0047401400000000 ] - [ -0.0008435900000000, -0.0012509700000000, 0.0008355800000000 ] - [ -0.0005506500000000, 0.0015599900000000, 0.0002941800000000 ] - [ -0.0012207600000000, -0.0009867300000000, 0.0008732000000000 ] - [ -0.0012505400000000, -0.0028913200000000, 0.0001216900000000 ] - [ 0.0014049800000000, -0.0035068700000000, -0.0002010000000000 ] - [ 0.0010261100000000, -0.0005615600000000, -0.0009833500000000 ] - [ 0.0010233700000000, -0.0005408500000000, -0.0009593300000000 ] - [ 0.0032215700000000, 0.0012248000000000, -0.0012695300000000 ] - [ 0.0007027600000000, -0.0014933400000000, -0.0027984900000000 ] - [ 0.0032868700000000, 0.0016308400000000, -0.0013212300000000 ] - [ 0.0028600400000000, 0.0022700700000000, -0.0015629900000000 ] - [ -0.0029543300000000, 0.0017506400000000, 0.0012615200000000 ] - [ -0.0032120600000000, 0.0017318900000000, 0.0013212700000000 ] - [ -0.0042133700000000, -0.0043334900000000, -0.0008649100000000 ] - [ -0.0033880300000000, 0.0007996500000000, 0.0012788300000000 ] - [ -0.0041580900000000, -0.0006390600000000, 0.0031388200000000 ] - [ -0.0029651900000000, -0.0013207100000000, 0.0013389700000000 ] - [ -0.0021317300000000, -0.0005298100000000, 0.0003095100000000 ] - [ -0.0034324100000000, -0.0012884600000000, 0.0014198000000000 ] - [ 0.0035243700000000, -0.0038128300000000, 0.0014619800000000 ] - [ 0.0037378400000000, -0.0026457100000000, -0.0012836500000000 ] - [ 0.0034069700000000, -0.0009544600000000, -0.0012975400000000 ] - [ 0.0032685600000000, -0.0009904300000000, -0.0013357500000000 ] - [ 0.0048637300000000, -0.0046659000000000, -0.0068563000000000 ] - [ 0.0046767200000000, -0.0026259200000000, -0.0062023900000000 ] - [ 0.0050318300000000, -0.0008084400000000, -0.0066860000000000 ] - [ 0.0048546800000000, -0.0019253800000000, -0.0061277000000000 ] - [ -0.0050091600000000, -0.0017383500000000, 0.0062017500000000 ] - [ -0.0047377900000000, -0.0018086100000000, 0.0061327100000000 ] - [ -0.0039400600000000, -0.0028341900000000, 0.0065948900000000 ] - [ -0.0058800600000000, -0.0029109100000000, 0.0063618200000000 ] - [ -0.0047208700000000, 0.0024424800000000, 0.0062450200000000 ] - [ -0.0037136700000000, 0.0039519700000000, 0.0074342100000000 ] - [ -0.0047007600000000, 0.0022438500000000, 0.0062220800000000 ] - [ -0.0000889400000000, -0.0026529500000000, 0.0115449200000000 ] - [ 0.0020573800000000, -0.0045682600000000, -0.0006336200000000 ] - [ 0.0047723700000000, 0.0013641500000000, -0.0056563100000000 ] - [ 0.0043851000000000, 0.0030787800000000, -0.0061810700000000 ] - [ 0.0045316000000000, 0.0028913900000000, -0.0062251900000000 ] - [ -0.0007788700000000, 0.0355606200000000, -0.0077831500000000 ] - [ -0.0008644500000000, 0.0003708300000000, -0.0042007800000000 ] - [ -0.0006183800000000, -0.0025505100000000, -0.0043189600000000 ] - [ -0.0007540300000000, -0.0007185300000000, -0.0043700300000000 ] - [ 0.0028924200000000, -0.0005088000000000, 0.0047401400000000 ] - [ -0.0020302000000000, -0.0023928100000000, 0.0047632100000000 ] - [ -0.0006777100000000, -0.0005045800000000, 0.0037598800000000 ] - [ 0.0037815900000000, -0.0024108300000000, 0.0038492600000000 ] - [ 0.0008473100000000, -0.0003856100000000, 0.0043200400000000 ] - [ 0.0008274100000000, -0.0011192700000000, 0.0037818700000000 ] - [ 0.0000344800000000, 0.0011473300000000, 0.0035151000000000 ] - [ 0.0006228300000000, 0.0020468800000000, 0.0053717600000000 ] - [ -0.0002485600000000, 0.0005437200000000, -0.0045156600000000 ] - [ -0.0014533000000000, 0.0001358600000000, -0.0049992700000000 ] - [ -0.0011004700000000, -0.0007588800000000, -0.0038258300000000 ] - [ -0.0005169000000000, -0.0003641600000000, -0.0039037600000000 ]- atom: 65 displacement: [ -0.0054500108914530, 0.0000000000000000, 0.0083843533610556 ] forces: - [ 0.0036030900000000, 0.0031017300000000, -0.0069039600000000 ] - [ -0.0082851200000000, 0.0020584800000000, 0.0031648700000000 ] - [ 0.0000637700000000, -0.0004781200000000, 0.0005252400000000 ] - [ -0.0004183500000000, -0.0004865000000000, 0.0005598300000000 ] - [ -0.0012674500000000, 0.0015193100000000, -0.0013136100000000 ] - [ 0.0001895600000000, -0.0010199800000000, -0.0013345300000000 ] - [ -0.0015216000000000, -0.0037550100000000, -0.0013323400000000 ] - [ -0.0002349700000000, -0.0007527100000000, -0.0010555100000000 ] - [ 0.0003288300000000, 0.0004014800000000, -0.0004166000000000 ] - [ 0.0001284900000000, 0.0006224100000000, -0.0005966800000000 ] - [ -0.0045873000000000, 0.0001554900000000, 0.0036286600000000 ] - [ -0.0002493100000000, -0.0005844600000000, 0.0003395900000000 ] - [ -0.0006317000000000, 0.0010264900000000, 0.0015866700000000 ] - [ 0.0055102300000000, 0.0072722800000000, 0.0044527800000000 ] - [ -0.0001733500000000, 0.0009381000000000, 0.0013328300000000 ] - [ 0.0006711200000000, 0.0000983200000000, 0.0015010200000000 ] - [ 0.0010808900000000, 0.0010289100000000, -0.0012080100000000 ] - [ -0.0000563600000000, -0.0003866400000000, -0.0021423600000000 ] - [ 0.0010915100000000, 0.0009163000000000, -0.0011479900000000 ] - [ 0.0008760200000000, 0.0012335500000000, -0.0012616500000000 ] - [ -0.0010352500000000, 0.0011451600000000, 0.0007178600000000 ] - [ -0.0010758700000000, 0.0010584100000000, 0.0008208400000000 ] - [ -0.0003307800000000, 0.0015983500000000, -0.0011928400000000 ] - [ -0.0010626600000000, 0.0013982900000000, 0.0011066600000000 ] - [ -0.0011224600000000, -0.0016529900000000, 0.0023432500000000 ] - [ -0.0009172500000000, -0.0008741500000000, 0.0010346400000000 ] - [ -0.0009796000000000, -0.0003365700000000, 0.0015186400000000 ] - [ -0.0007996500000000, -0.0012171200000000, 0.0009014400000000 ] - [ -0.0057968400000000, -0.0031260200000000, 0.0027447700000000 ] - [ 0.0029479000000000, -0.0014550000000000, -0.0001224400000000 ] - [ 0.0010279500000000, -0.0011934900000000, -0.0007870300000000 ] - [ 0.0010417600000000, -0.0011371100000000, -0.0007387500000000 ] - [ 0.0034904600000000, 0.0014288600000000, -0.0016282200000000 ] - [ 0.0020314700000000, 0.0009503300000000, -0.0000561400000000 ] - [ 0.0034371400000000, 0.0013487500000000, -0.0015547700000000 ] - [ 0.0028800000000000, 0.0015760500000000, -0.0013277100000000 ] - [ -0.0033428100000000, 0.0017113600000000, 0.0012357200000000 ] - [ -0.0033022600000000, 0.0012230800000000, 0.0011742100000000 ] - [ -0.0027754000000000, 0.0041789000000000, 0.0030410200000000 ] - [ -0.0033863600000000, 0.0012438800000000, 0.0012366600000000 ] - [ -0.0028380900000000, -0.0018924300000000, 0.0015587300000000 ] - [ -0.0033550900000000, -0.0014212500000000, 0.0015642900000000 ] - [ -0.0028729500000000, -0.0000188300000000, 0.0008563000000000 ] - [ -0.0030985100000000, -0.0015965600000000, 0.0015708000000000 ] - [ 0.0029234400000000, -0.0033871500000000, 0.0046907900000000 ] - [ 0.0056510800000000, -0.0016167900000000, -0.0025914300000000 ] - [ 0.0031904600000000, -0.0013970300000000, -0.0011896700000000 ] - [ 0.0033347600000000, -0.0015316500000000, -0.0013683900000000 ] - [ -0.0013701100000000, -0.0021347200000000, 0.0004220700000000 ] - [ 0.0048627200000000, -0.0020593800000000, -0.0064051200000000 ] - [ 0.0047654500000000, -0.0018582800000000, -0.0064544700000000 ] - [ 0.0045963800000000, -0.0025211000000000, -0.0063688500000000 ] - [ -0.0047715200000000, -0.0023584900000000, 0.0061603000000000 ] - [ -0.0046559300000000, -0.0020181600000000, 0.0059751600000000 ] - [ -0.0050863300000000, -0.0021245000000000, 0.0061501800000000 ] - [ -0.0027885200000000, -0.0035058800000000, 0.0052458900000000 ] - [ -0.0046115900000000, 0.0024536700000000, 0.0062871900000000 ] - [ -0.0050766100000000, 0.0012313100000000, 0.0065706900000000 ] - [ -0.0045387600000000, 0.0022374000000000, 0.0061849400000000 ] - [ -0.0028279800000000, 0.0002915600000000, 0.0102633100000000 ] - [ 0.0005127300000000, -0.0039443100000000, 0.0022254400000000 ] - [ 0.0040964400000000, 0.0018227600000000, -0.0049079100000000 ] - [ 0.0048456100000000, 0.0021314500000000, -0.0061719600000000 ] - [ 0.0047261200000000, 0.0022792900000000, -0.0060921100000000 ] - [ 0.0206011500000000, 0.0027161100000000, -0.0425208900000000 ] - [ -0.0030465900000000, -0.0002385100000000, -0.0048236200000000 ] - [ -0.0005973100000000, -0.0000038700000000, -0.0048049600000000 ] - [ -0.0009720900000000, -0.0000327200000000, -0.0041598500000000 ] - [ 0.0000310200000000, 0.0002345700000000, 0.0039179200000000 ] - [ 0.0008567800000000, -0.0021070800000000, 0.0020671400000000 ] - [ 0.0000196000000000, -0.0008884600000000, 0.0039119800000000 ] - [ 0.0009206500000000, 0.0018219100000000, 0.0021087100000000 ] - [ 0.0009645400000000, 0.0001246600000000, 0.0042283500000000 ] - [ 0.0004951400000000, 0.0005673700000000, 0.0048085200000000 ] - [ 0.0020134000000000, 0.0003585600000000, 0.0060955800000000 ] - [ 0.0000987500000000, -0.0008818300000000, 0.0074994100000000 ] - [ -0.0028474600000000, -0.0003624000000000, -0.0008892700000000 ] - [ 0.0004977500000000, -0.0001163200000000, -0.0031198500000000 ] - [ -0.0013035600000000, 0.0006738900000000, -0.0031713200000000 ] - [ -0.0003923800000000, 0.0002948100000000, -0.0041701000000000 ]- atom: 65 displacement: [ 0.0054500108914530, 0.0000000000000000, -0.0083843533610556 ] forces: - [ -0.0035154400000000, -0.0043175600000000, 0.0083782900000000 ] - [ 0.0084347300000000, -0.0032984000000000, -0.0017338000000000 ] - [ -0.0000039700000000, -0.0007396700000000, 0.0009226100000000 ] - [ 0.0004793500000000, -0.0007313600000000, 0.0008878000000000 ] - [ 0.0012011100000000, -0.0027336500000000, -0.0001708700000000 ] - [ -0.0002502400000000, -0.0001948100000000, -0.0001117700000000 ] - [ 0.0014957000000000, 0.0025386500000000, -0.0001233000000000 ] - [ 0.0001761600000000, -0.0004635200000000, -0.0003903100000000 ] - [ -0.0003891700000000, 0.0008150200000000, -0.0010311300000000 ] - [ -0.0001853500000000, 0.0005935800000000, -0.0008509200000000 ] - [ 0.0045382000000000, 0.0010362200000000, -0.0050990100000000 ] - [ 0.0001901500000000, 0.0017977300000000, -0.0017866300000000 ] - [ 0.0006914900000000, 0.0001901000000000, -0.0001383700000000 ] - [ -0.0053779300000000, -0.0060024600000000, -0.0029954700000000 ] - [ 0.0002324700000000, 0.0002783900000000, 0.0001133900000000 ] - [ -0.0006123900000000, 0.0011176400000000, -0.0000561000000000 ] - [ 0.0009138800000000, 0.0011978700000000, -0.0004994500000000 ] - [ 0.0020420000000000, 0.0026039900000000, 0.0004412100000000 ] - [ 0.0009030300000000, 0.0013116900000000, -0.0005600700000000 ] - [ 0.0011160300000000, 0.0009947700000000, -0.0004449000000000 ] - [ -0.0009584500000000, 0.0010828300000000, 0.0009908700000000 ] - [ -0.0009184400000000, 0.0011690300000000, 0.0008876500000000 ] - [ -0.0016621400000000, 0.0006330700000000, 0.0029022900000000 ] - [ -0.0009329300000000, 0.0008283000000000, 0.0006037100000000 ] - [ -0.0008745500000000, -0.0005695200000000, -0.0006123800000000 ] - [ -0.0010773000000000, -0.0013531400000000, 0.0006737200000000 ] - [ -0.0010154200000000, -0.0018962700000000, 0.0001931700000000 ] - [ -0.0011950400000000, -0.0010098300000000, 0.0008065200000000 ] - [ 0.0076050700000000, 0.0008677500000000, -0.0044756700000000 ] - [ -0.0009147100000000, -0.0007709300000000, -0.0016075400000000 ] - [ 0.0009652800000000, -0.0010326300000000, -0.0009219500000000 ] - [ 0.0009517600000000, -0.0010899800000000, -0.0009698600000000 ] - [ 0.0029612800000000, 0.0013542100000000, -0.0010316900000000 ] - [ 0.0044108100000000, 0.0018445000000000, -0.0025774800000000 ] - [ 0.0030142400000000, 0.0014360500000000, -0.0011034700000000 ] - [ 0.0035698800000000, 0.0012087200000000, -0.0013307500000000 ] - [ -0.0031076300000000, 0.0010712200000000, 0.0014237800000000 ] - [ -0.0031498900000000, 0.0015610000000000, 0.0014833800000000 ] - [ -0.0036117400000000, -0.0015230000000000, -0.0005322900000000 ] - [ -0.0030664300000000, 0.0015401500000000, 0.0014184900000000 ] - [ -0.0036155300000000, -0.0008940400000000, 0.0011066200000000 ] - [ -0.0030949700000000, -0.0013636800000000, 0.0010926200000000 ] - [ -0.0035835900000000, -0.0027486500000000, 0.0018016100000000 ] - [ -0.0033536800000000, -0.0011873400000000, 0.0010860800000000 ] - [ 0.0034750000000000, 0.0006312000000000, -0.0074250800000000 ] - [ 0.0007998700000000, -0.0011597300000000, -0.0000693200000000 ] - [ 0.0032600900000000, -0.0013875300000000, -0.0014691000000000 ] - [ 0.0031156700000000, -0.0012521100000000, -0.0012900900000000 ] - [ 0.0105354100000000, -0.0023619500000000, -0.0124007300000000 ] - [ 0.0045303300000000, -0.0025622400000000, -0.0059878000000000 ] - [ 0.0046262200000000, -0.0027645400000000, -0.0059355500000000 ] - [ 0.0047971900000000, -0.0020998100000000, -0.0060230900000000 ] - [ -0.0046225900000000, -0.0022608600000000, 0.0062313700000000 ] - [ -0.0047368900000000, -0.0026027400000000, 0.0064168400000000 ] - [ -0.0043063000000000, -0.0024960600000000, 0.0062406000000000 ] - [ -0.0066038200000000, -0.0011077600000000, 0.0071481800000000 ] - [ -0.0047818300000000, 0.0021667300000000, 0.0061046800000000 ] - [ -0.0043134900000000, 0.0033864400000000, 0.0058306600000000 ] - [ -0.0048546200000000, 0.0023830000000000, 0.0062063800000000 ] - [ -0.0065380600000000, 0.0042799600000000, 0.0021564800000000 ] - [ 0.0091532400000000, 0.0088309400000000, -0.0149592100000000 ] - [ 0.0052975800000000, 0.0028014700000000, -0.0074866000000000 ] - [ 0.0045470200000000, 0.0024907100000000, -0.0062200600000000 ] - [ 0.0046661500000000, 0.0023424200000000, -0.0062998300000000 ] - [ -0.0223220400000000, -0.0032715400000000, 0.0341566400000000 ] - [ 0.0014738500000000, -0.0000773900000000, -0.0036694800000000 ] - [ -0.0009886500000000, -0.0003116600000000, -0.0036879800000000 ] - [ -0.0006107900000000, -0.0002813900000000, -0.0043336900000000 ] - [ 0.0015581100000000, -0.0005470300000000, 0.0045730700000000 ] - [ 0.0007220100000000, 0.0017980600000000, 0.0064351800000000 ] - [ 0.0015641300000000, 0.0005778700000000, 0.0045784800000000 ] - [ 0.0006589700000000, -0.0021372000000000, 0.0063942100000000 ] - [ 0.0006188100000000, 0.0001889200000000, 0.0042653600000000 ] - [ 0.0010880100000000, -0.0002529100000000, 0.0036827400000000 ] - [ -0.0004369000000000, -0.0000464300000000, 0.0023894600000000 ] - [ 0.0014915400000000, 0.0011858200000000, 0.0010071300000000 ] - [ 0.0012663700000000, 0.0006817000000000, -0.0076010000000000 ] - [ -0.0020819300000000, 0.0004278000000000, -0.0053732400000000 ] - [ -0.0002811500000000, -0.0003635800000000, -0.0053211500000000 ] - [ -0.0011922200000000, 0.0000193400000000, -0.0043230700000000 ]