# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/548d410f-45c7-442c-a818-e53bfbe0545c/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 Ba2PrNbO6 / P2_1/c (14) / materials id 10344](https://mdr.nims.go.jp/datasets/ef396749-782a-4960-93f2-40ef353455a7) ## 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: - [ 6.127452200000000, 0.000000000000000, 0.009438780000000 ] # a - [ 0.000000000000000, 6.072478020000000, 0.000000000000000 ] # b - [ -6.054677840000000, 0.000000000000000, 8.565171279999999 ] # c points: - symbol: O # 1 coordinates: [ 0.299494900000000, 0.007730430000000, 0.729406680000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.700505100000000, 0.507730430000000, 0.770593320000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.700505100000000, 0.992269570000000, 0.270593320000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.299494900000000, 0.492269570000000, 0.229406680000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.795891530000000, 0.219129090000000, 0.538000590000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.204108470000000, 0.719129090000000, 0.961999410000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.204108470000000, 0.780870910000000, 0.461999410000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.795891530000000, 0.280870910000000, 0.038000590000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.824267960000000, 0.747197810000000, 0.038863160000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.175732040000000, 0.247197810000000, 0.461136840000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.175732040000000, 0.252802190000000, 0.961136840000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.824267960000000, 0.752802190000000, 0.538863160000000 ] mass: 15.999400 - symbol: Nb # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 - symbol: Ba # 15 coordinates: [ 0.241646010000000, 0.487883970000000, 0.748401020000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.241646010000000, 0.012116030000000, 0.248401020000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.758353990000000, 0.987883970000000, 0.751598980000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.758353990000000, 0.512116030000000, 0.251598980000000 ] mass: 137.327000 - symbol: Pr # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 140.907650 - symbol: Pr # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.163022451175376, 0.000000000000000, 0.115239776332182 ] # a* - [ 0.000000000000000, 0.164677417803152, 0.000000000000000 ] # b* - [ -0.000179650003649, 0.000000000000000, 0.116624903863446 ] # c*unit_cell: lattice: - [ 6.127452200000000, 0.000000000000000, 0.009438780000000 ] # a - [ 0.000000000000000, 6.072478020000000, 0.000000000000000 ] # b - [ -6.054677840000000, 0.000000000000000, 8.565171279999999 ] # c points: - symbol: O # 1 coordinates: [ 0.299494900000000, 0.007730430000000, 0.729406680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.700505100000000, 0.507730430000000, 0.770593320000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.700505100000000, 0.992269570000000, 0.270593320000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.299494900000000, 0.492269570000000, 0.229406680000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.795891530000000, 0.219129090000000, 0.538000590000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.204108470000000, 0.719129090000000, 0.961999410000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.204108470000000, 0.780870910000000, 0.461999410000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.795891530000000, 0.280870910000000, 0.038000590000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.824267960000000, 0.747197810000000, 0.038863160000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.175732040000000, 0.247197810000000, 0.461136840000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.175732040000000, 0.252802190000000, 0.961136840000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.824267960000000, 0.752802190000000, 0.538863160000000 ] mass: 15.999400 reduced_to: 12 - symbol: Nb # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.241646010000000, 0.487883970000000, 0.748401020000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.241646010000000, 0.012116030000000, 0.248401020000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.758353990000000, 0.987883970000000, 0.751598980000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.758353990000000, 0.512116030000000, 0.251598980000000 ] mass: 137.327000 reduced_to: 18 - symbol: Pr # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 20supercell: lattice: - [ 12.254904399999999, 0.000000000000000, 0.018877560000000 ] # a - [ 0.000000000000000, 12.144956040000000, 0.000000000000000 ] # b - [ -6.054677840000000, 0.000000000000000, 8.565171279999999 ] # c points: - symbol: O # 1 coordinates: [ 0.149747450000000, 0.003865215000000, 0.729406680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.649747450000000, 0.003865215000000, 0.729406680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.149747450000000, 0.503865215000000, 0.729406680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.649747450000000, 0.503865215000000, 0.729406680000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.350252550000000, 0.253865215000000, 0.770593320000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.850252550000000, 0.253865215000000, 0.770593320000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.350252550000000, 0.753865215000000, 0.770593320000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.850252550000000, 0.753865215000000, 0.770593320000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.350252550000000, 0.496134785000000, 0.270593320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.850252550000000, 0.496134785000000, 0.270593320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.350252550000000, 0.996134785000000, 0.270593320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.850252550000000, 0.996134785000000, 0.270593320000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.149747450000000, 0.246134785000000, 0.229406680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.649747450000000, 0.246134785000000, 0.229406680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.149747450000000, 0.746134785000000, 0.229406680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.649747450000000, 0.746134785000000, 0.229406680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.397945765000000, 0.109564545000000, 0.538000590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.897945765000000, 0.109564545000000, 0.538000590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.397945765000000, 0.609564545000000, 0.538000590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.897945765000000, 0.609564545000000, 0.538000590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.102054235000000, 0.359564545000000, 0.961999410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.602054235000000, 0.359564545000000, 0.961999410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.102054235000000, 0.859564545000000, 0.961999410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.602054235000000, 0.859564545000000, 0.961999410000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.102054235000000, 0.390435455000000, 0.461999410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.602054235000000, 0.390435455000000, 0.461999410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.102054235000000, 0.890435455000000, 0.461999410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.602054235000000, 0.890435455000000, 0.461999410000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.397945765000000, 0.140435455000000, 0.038000590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.897945765000000, 0.140435455000000, 0.038000590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.397945765000000, 0.640435455000000, 0.038000590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.897945765000000, 0.640435455000000, 0.038000590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.412133980000000, 0.373598905000000, 0.038863160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.912133980000000, 0.373598905000000, 0.038863160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.412133980000000, 0.873598905000000, 0.038863160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.912133980000000, 0.873598905000000, 0.038863160000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.087866020000000, 0.123598905000000, 0.461136840000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.587866020000000, 0.123598905000000, 0.461136840000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.087866020000000, 0.623598905000000, 0.461136840000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.587866020000000, 0.623598905000000, 0.461136840000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.087866020000000, 0.126401095000000, 0.961136840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.587866020000000, 0.126401095000000, 0.961136840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.087866020000000, 0.626401095000000, 0.961136840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.587866020000000, 0.626401095000000, 0.961136840000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.412133980000000, 0.376401095000000, 0.538863160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.912133980000000, 0.376401095000000, 0.538863160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.412133980000000, 0.876401095000000, 0.538863160000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.912133980000000, 0.876401095000000, 0.538863160000000 ] mass: 15.999400 reduced_to: 45 - symbol: Nb # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 53 - symbol: Nb # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 53 - symbol: Nb # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 53 - symbol: Nb # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 53 - symbol: Ba # 57 coordinates: [ 0.120823005000000, 0.243941985000000, 0.748401020000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.620823005000000, 0.243941985000000, 0.748401020000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 59 coordinates: [ 0.120823005000000, 0.743941985000000, 0.748401020000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 60 coordinates: [ 0.620823005000000, 0.743941985000000, 0.748401020000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 61 coordinates: [ 0.120823005000000, 0.006058015000000, 0.248401020000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.620823005000000, 0.006058015000000, 0.248401020000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.120823005000000, 0.506058015000000, 0.248401020000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 64 coordinates: [ 0.620823005000000, 0.506058015000000, 0.248401020000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.379176995000000, 0.493941985000000, 0.751598980000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.879176995000000, 0.493941985000000, 0.751598980000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.379176995000000, 0.993941985000000, 0.751598980000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.879176995000000, 0.993941985000000, 0.751598980000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.379176995000000, 0.256058015000000, 0.251598980000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.879176995000000, 0.256058015000000, 0.251598980000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.379176995000000, 0.756058015000000, 0.251598980000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.879176995000000, 0.756058015000000, 0.251598980000000 ] mass: 137.327000 reduced_to: 69 - symbol: Pr # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 73 - symbol: Pr # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 77 - symbol: Pr # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.907650 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.112794870000000, 0.021245320000000, -0.386561880000000 ] - [ 0.032331430000000, -1.818253990000000, -0.046345850000000 ] - [ -0.299869070000000, -0.030740630000000, -4.876148940000000 ]- # 2 (O) - [ -2.112794870000000, -0.021245320000000, -0.386561880000000 ] - [ -0.032331430000000, -1.818253990000000, 0.046345850000000 ] - [ -0.299869070000000, 0.030740630000000, -4.876148940000000 ]- # 3 (O) - [ -2.112794870000000, 0.021245320000000, -0.386561880000000 ] - [ 0.032331430000000, -1.818253990000000, -0.046345850000000 ] - [ -0.299869070000000, -0.030740630000000, -4.876148940000000 ]- # 4 (O) - [ -2.112794870000000, -0.021245320000000, -0.386561880000000 ] - [ -0.032331430000000, -1.818253990000000, 0.046345850000000 ] - [ -0.299869070000000, 0.030740630000000, -4.876148940000000 ]- # 5 (O) - [ -3.511592330000000, 1.476883900000000, 0.126938660000000 ] - [ 1.465056670000000, -3.372282260000000, -0.105096740000000 ] - [ 0.207431170000000, -0.141081370000000, -1.927514770000000 ]- # 6 (O) - [ -3.511592330000000, -1.476883900000000, 0.126938660000000 ] - [ -1.465056670000000, -3.372282260000000, 0.105096740000000 ] - [ 0.207431170000000, 0.141081370000000, -1.927514770000000 ]- # 7 (O) - [ -3.511592330000000, 1.476883900000000, 0.126938660000000 ] - [ 1.465056670000000, -3.372282260000000, -0.105096740000000 ] - [ 0.207431170000000, -0.141081370000000, -1.927514770000000 ]- # 8 (O) - [ -3.511592330000000, -1.476883900000000, 0.126938660000000 ] - [ -1.465056670000000, -3.372282260000000, 0.105096740000000 ] - [ 0.207431170000000, 0.141081370000000, -1.927514770000000 ]- # 9 (O) - [ -3.341554280000000, 1.427106230000000, 0.121111500000000 ] - [ 1.498543200000000, -3.535016100000000, -0.178822220000000 ] - [ 0.197096880000000, -0.242483440000000, -1.939287680000000 ]- # 10 (O) - [ -3.341554280000000, -1.427106230000000, 0.121111500000000 ] - [ -1.498543200000000, -3.535016100000000, 0.178822220000000 ] - [ 0.197096880000000, 0.242483440000000, -1.939287680000001 ]- # 11 (O) - [ -3.341554280000000, 1.427106230000000, 0.121111500000000 ] - [ 1.498543200000000, -3.535016100000000, -0.178822220000000 ] - [ 0.197096880000000, -0.242483440000000, -1.939287680000001 ]- # 12 (O) - [ -3.341554280000000, -1.427106230000000, 0.121111500000000 ] - [ -1.498543200000000, -3.535016100000000, 0.178822220000000 ] - [ 0.197096880000000, 0.242483440000000, -1.939287680000001 ]- # 13 (Nb) - [ 7.139440560000000, -0.069858140000000, -0.198801160000000 ] - [ -0.017868190000000, 7.140160410000000, -0.065781410000000 ] - [ 0.020881490000000, -0.032406400000000, 7.239052390000001 ]- # 14 (Nb) - [ 7.139440560000000, 0.069858140000000, -0.198801160000000 ] - [ 0.017868190000000, 7.140160410000000, 0.065781410000000 ] - [ 0.020881490000000, 0.032406400000000, 7.239052390000002 ]- # 15 (Ba) - [ 2.803045950000000, -0.079255060000000, -0.036292980000000 ] - [ -0.077644390000000, 2.677524950000000, 0.009947270000000 ] - [ 0.042236930000000, 0.025996380000000, 2.587338440000000 ]- # 16 (Ba) - [ 2.803045950000000, 0.079255060000000, -0.036292980000000 ] - [ 0.077644390000000, 2.677524950000000, -0.009947270000000 ] - [ 0.042236930000000, -0.025996380000000, 2.587338440000000 ]- # 17 (Ba) - [ 2.803045950000000, 0.079255060000000, -0.036292980000000 ] - [ 0.077644390000000, 2.677524950000000, -0.009947270000000 ] - [ 0.042236930000000, -0.025996380000000, 2.587338440000000 ]- # 18 (Ba) - [ 2.803045950000000, -0.079255060000000, -0.036292980000000 ] - [ -0.077644390000000, 2.677524950000000, 0.009947270000000 ] - [ 0.042236930000000, 0.025996380000000, 2.587338440000000 ]- # 19 (Pr) - [ 5.186350500000000, -0.150353540000000, 0.548410550000000 ] - [ 0.076964960000000, 4.955894410000000, 0.035785080000000 ] - [ -0.314673340000000, 0.060153430000000, 5.072173510000000 ]- # 20 (Pr) - [ 5.186350500000000, 0.150353540000000, 0.548410550000000 ] - [ -0.076964960000000, 4.955894410000000, -0.035785080000000 ] - [ -0.314673340000000, -0.060153430000000, 5.072173510000000 ]dielectric_constant: - [ 5.079292030000000, 0.000000000000000, 0.009919200000000 ] - [ 0.000000000000000, 5.033557350000000, 0.000000000000000 ] - [ 0.009928670000000, 0.000000000000000, 5.009353350000000 ]displacements:- atom: 1 displacement: [ 0.0099999881357280, 0.0000000000000000, 0.0000154040676181 ] forces: - [ -0.0549330100000000, 0.0004008700000000, -0.0144826600000000 ] - [ 0.0028510300000000, -0.0001847700000000, -0.0000783100000000 ] - [ -0.0007714400000000, -0.0002479100000000, -0.0004443200000000 ] - [ -0.0000161900000000, -0.0002239400000000, -0.0003922500000000 ] - [ 0.0005098300000000, 0.0020207400000000, 0.0010021800000000 ] - [ 0.0012394900000000, -0.0009187900000000, -0.0001423300000000 ] - [ 0.0005084800000000, -0.0029656500000000, 0.0012329600000000 ] - [ 0.0012368900000000, 0.0006102200000000, -0.0001576900000000 ] - [ 0.0003845100000000, 0.0002017100000000, 0.0003382500000000 ] - [ 0.0004428800000000, 0.0002106400000000, 0.0006151400000000 ] - [ 0.0020902100000000, 0.0002389700000000, -0.0034963600000000 ] - [ 0.0056569400000000, 0.0004587500000000, 0.0089324800000000 ] - [ -0.0002451700000000, -0.0000023800000000, -0.0022109800000000 ] - [ 0.0001979100000000, 0.0000078300000000, 0.0023716800000000 ] - [ -0.0002272900000000, 0.0003295600000000, -0.0021733200000000 ] - [ 0.0001900600000000, 0.0002708800000000, 0.0022599000000000 ] - [ 0.0035264000000000, 0.0008196000000000, -0.0025041700000000 ] - [ 0.0089140400000000, -0.0090168900000000, 0.0110463700000000 ] - [ 0.0011236800000000, -0.0004953300000000, -0.0001475000000000 ] - [ 0.0000647600000000, 0.0007568500000000, 0.0001081000000000 ] - [ -0.0009610400000000, -0.0005911700000000, -0.0001656100000000 ] - [ 0.0001696900000000, 0.0008800700000000, 0.0001527000000000 ] - [ 0.0015915400000000, 0.0032853700000000, -0.0031527400000000 ] - [ 0.0008633400000000, -0.0018729100000000, 0.0026778800000000 ] - [ -0.0011064500000000, 0.0004152300000000, -0.0001512400000000 ] - [ 0.0004653700000000, -0.0009210000000000, 0.0002605200000000 ] - [ -0.0039774800000000, -0.0029185800000000, -0.0081389300000000 ] - [ 0.0012655800000000, -0.0005876600000000, -0.0000430200000000 ] - [ -0.0002067800000000, 0.0010342500000000, 0.0031512100000000 ] - [ 0.0013770300000000, 0.0000191600000000, -0.0002215000000000 ] - [ -0.0002431100000000, -0.0009046900000000, 0.0004072600000000 ] - [ 0.0012511700000000, 0.0005887400000000, -0.0001466800000000 ] - [ -0.0007132000000000, 0.0002673600000000, 0.0002763800000000 ] - [ 0.0007275700000000, -0.0012923700000000, -0.0004048100000000 ] - [ -0.0008761000000000, -0.0015099500000000, 0.0031586900000000 ] - [ 0.0006431800000000, -0.0005857800000000, -0.0004888400000000 ] - [ -0.0039055000000000, 0.0019169400000000, -0.0071654300000000 ] - [ 0.0018346700000000, 0.0000295000000000, 0.0000248900000000 ] - [ -0.0005866900000000, -0.0010596700000000, -0.0000132700000000 ] - [ 0.0010068700000000, 0.0001324300000000, 0.0003544400000000 ] - [ 0.0028887700000000, -0.0029065300000000, -0.0036132200000000 ] - [ 0.0015127000000000, 0.0028475200000000, 0.0029964300000000 ] - [ -0.0003320800000000, 0.0011172500000000, -0.0000264300000000 ] - [ 0.0007770400000000, -0.0003477100000000, 0.0003964200000000 ] - [ 0.0004774600000000, 0.0010576200000000, -0.0002420100000000 ] - [ -0.0006004100000000, -0.0002503900000000, -0.0000572200000000 ] - [ 0.0026576500000000, 0.0000514800000000, -0.0024416500000000 ] - [ 0.0059460000000000, 0.0101111500000000, 0.0093670200000000 ] - [ -0.0021683700000000, 0.0028145500000000, 0.0021300800000000 ] - [ -0.0007790400000000, -0.0033471600000000, -0.0033973900000000 ] - [ -0.0019982900000000, -0.0023029000000000, 0.0020975600000000 ] - [ -0.0005771000000000, 0.0034328900000000, -0.0036965000000000 ] - [ 0.0211090500000000, -0.0000518700000000, 0.0113860100000000 ] - [ -0.0049004800000000, -0.0001151100000000, 0.0029070400000000 ] - [ 0.0014013700000000, 0.0000973900000000, -0.0004921200000000 ] - [ -0.0014512100000000, 0.0000261100000000, 0.0002682900000000 ] - [ 0.0052304600000000, 0.0009408700000000, 0.0009064100000000 ] - [ -0.0007896800000000, -0.0003480100000000, 0.0002613200000000 ] - [ 0.0045697500000000, -0.0010494100000000, 0.0009152200000000 ] - [ -0.0008433000000000, 0.0007026600000000, 0.0002587900000000 ] - [ -0.0000294100000000, -0.0002700900000000, 0.0022181200000000 ] - [ -0.0011287100000000, -0.0002690900000000, -0.0020595300000000 ] - [ 0.0005678700000000, -0.0001065000000000, 0.0005869600000000 ] - [ 0.0004698300000000, -0.0001162100000000, -0.0002442000000000 ] - [ -0.0003810500000000, 0.0001634300000000, -0.0000060400000000 ] - [ -0.0006127100000000, 0.0001829200000000, -0.0002834400000000 ] - [ 0.0101404200000000, -0.0005017900000000, -0.0002494500000000 ] - [ -0.0093701300000000, -0.0003900000000000, 0.0009700500000000 ] - [ -0.0001351100000000, -0.0001637400000000, -0.0001464300000000 ] - [ -0.0000021900000000, 0.0003852000000000, -0.0007842800000000 ] - [ -0.0001160000000000, -0.0001683900000000, -0.0000806200000000 ] - [ 0.0001690500000000, -0.0007449300000000, -0.0008761700000000 ] - [ -0.0006566200000000, -0.0024297500000000, 0.0018675600000000 ] - [ -0.0031653800000000, 0.0031917000000000, -0.0015974000000000 ] - [ -0.0006111000000000, 0.0027011100000000, 0.0019348900000000 ] - [ -0.0030739800000000, -0.0026645200000000, -0.0015280600000000 ] - [ 0.0073056200000000, 0.0001343000000000, -0.0083509500000000 ] - [ -0.0027545100000000, -0.0000717800000000, -0.0034310100000000 ] - [ 0.0010907500000000, 0.0000904200000000, 0.0003524900000000 ] - [ -0.0012006000000000, -0.0000289500000000, -0.0002656500000000 ]- atom: 1 displacement: [ -0.0099999881357280, 0.0000000000000000, -0.0000154040676181 ] forces: - [ 0.0529749000000000, -0.0007484000000000, 0.0138853600000000 ] - [ -0.0035955300000000, -0.0002051000000000, -0.0006159700000000 ] - [ 0.0000219900000000, -0.0001415000000000, -0.0002519300000000 ] - [ -0.0007346300000000, -0.0001664700000000, -0.0003169200000000 ] - [ 0.0002360300000000, -0.0023886300000000, -0.0002927400000000 ] - [ -0.0004823500000000, 0.0005276800000000, 0.0008434900000000 ] - [ 0.0002343300000000, 0.0025430400000000, -0.0005386000000000 ] - [ -0.0004862000000000, -0.0010041800000000, 0.0008519500000000 ] - [ 0.0003687500000000, 0.0001911100000000, 0.0003733900000000 ] - [ 0.0003099800000000, 0.0001821400000000, 0.0000870100000000 ] - [ -0.0013432400000000, 0.0001535800000000, 0.0040764400000000 ] - [ -0.0049210700000000, -0.0000596200000000, -0.0079942800000000 ] - [ -0.0005083400000000, 0.0003924400000000, 0.0015227300000000 ] - [ -0.0009495600000000, 0.0003874300000000, -0.0030729900000000 ] - [ -0.0005256100000000, 0.0000638900000000, 0.0014854500000000 ] - [ -0.0009340200000000, 0.0001179700000000, -0.0029373900000000 ] - [ -0.0024575600000000, -0.0006341500000000, 0.0025391000000000 ] - [ -0.0078964000000000, 0.0092705500000000, -0.0110922500000000 ] - [ -0.0000757100000000, 0.0006566400000000, 0.0002164000000000 ] - [ 0.0009809900000000, -0.0005868000000000, -0.0000299100000000 ] - [ -0.0000841400000000, 0.0007563900000000, 0.0000865600000000 ] - [ -0.0012302800000000, -0.0007196200000000, -0.0002231700000000 ] - [ -0.0026233900000000, -0.0031220000000000, 0.0031063300000000 ] - [ -0.0018935200000000, 0.0020077900000000, -0.0027085800000000 ] - [ 0.0000550000000000, -0.0005823000000000, 0.0000759500000000 ] - [ -0.0015180400000000, 0.0007621500000000, -0.0003383200000000 ] - [ 0.0028366000000000, 0.0027757800000000, 0.0080639400000000 ] - [ -0.0022995700000000, 0.0004128200000000, -0.0000406600000000 ] - [ 0.0012334700000000, -0.0011994300000000, -0.0030759300000000 ] - [ -0.0003379100000000, -0.0001915900000000, 0.0003050500000000 ] - [ 0.0012725400000000, 0.0007237900000000, -0.0003274900000000 ] - [ -0.0002150100000000, -0.0007627900000000, 0.0002302100000000 ] - [ 0.0005754400000000, -0.0013332500000000, -0.0004903400000000 ] - [ -0.0008668200000000, 0.0002296300000000, 0.0001949700000000 ] - [ 0.0006995900000000, 0.0004554800000000, -0.0033604900000000 ] - [ -0.0007882000000000, -0.0004745100000000, 0.0002832800000000 ] - [ 0.0039484400000000, -0.0030327300000000, 0.0074047900000000 ] - [ -0.0016889300000000, -0.0010932800000000, 0.0001827800000000 ] - [ 0.0007230700000000, -0.0000039800000000, 0.0002240400000000 ] - [ -0.0008664500000000, -0.0011982600000000, -0.0001431300000000 ] - [ -0.0027542400000000, 0.0039903300000000, 0.0038655300000000 ] - [ -0.0013657800000000, -0.0017403800000000, -0.0027388400000000 ] - [ 0.0004776900000000, -0.0000552900000000, 0.0002360000000000 ] - [ -0.0006304600000000, 0.0014017500000000, -0.0001820600000000 ] - [ -0.0006176300000000, 0.0000110400000000, 0.0000240000000000 ] - [ 0.0004624100000000, 0.0013072500000000, -0.0001517500000000 ] - [ -0.0027694600000000, 0.0010039200000000, 0.0021884100000000 ] - [ -0.0060609700000000, -0.0091003500000000, -0.0096669800000000 ] - [ 0.0021802800000000, -0.0028160800000000, -0.0021485500000000 ] - [ 0.0007944800000000, 0.0033237000000000, 0.0033761400000000 ] - [ 0.0020038900000000, 0.0023118500000000, -0.0021027100000000 ] - [ 0.0005954500000000, -0.0034018000000000, 0.0036563400000000 ] - [ -0.0207668700000000, 0.0000269900000000, -0.0115585100000000 ] - [ 0.0048695900000000, 0.0001135000000000, -0.0028310100000000 ] - [ -0.0013994700000000, -0.0001006300000000, 0.0004831000000000 ] - [ 0.0014443900000000, -0.0000262400000000, -0.0002764700000000 ] - [ -0.0042228300000000, -0.0006291000000000, -0.0003698400000000 ] - [ 0.0017875600000000, 0.0006083200000000, 0.0002438900000000 ] - [ -0.0035495100000000, 0.0012845700000000, -0.0003970200000000 ] - [ 0.0018153800000000, -0.0004201100000000, 0.0002453700000000 ] - [ 0.0010413500000000, -0.0000125600000000, -0.0017106300000000 ] - [ 0.0021192300000000, 0.0000053400000000, 0.0025591700000000 ] - [ 0.0004381600000000, -0.0001643800000000, -0.0000724800000000 ] - [ 0.0005367100000000, -0.0001597800000000, 0.0007516300000000 ] - [ -0.0006111900000000, 0.0001029400000000, -0.0005004200000000 ] - [ -0.0003931600000000, 0.0000747200000000, -0.0002228300000000 ] - [ -0.0102020400000000, 0.0007024800000000, -0.0001952600000000 ] - [ 0.0083884100000000, 0.0006551300000000, -0.0014690900000000 ] - [ -0.0008533700000000, -0.0000927300000000, -0.0003571600000000 ] - [ -0.0010049100000000, -0.0006205500000000, 0.0002668000000000 ] - [ -0.0009038900000000, -0.0001000300000000, -0.0004221900000000 ] - [ -0.0011786100000000, 0.0004784300000000, 0.0003673800000000 ] - [ 0.0006881900000000, 0.0024295700000000, -0.0018418100000000 ] - [ 0.0031563800000000, -0.0031956400000000, 0.0015992700000000 ] - [ 0.0006362500000000, -0.0026948400000000, -0.0019067500000000 ] - [ 0.0030625600000000, 0.0026629700000000, 0.0015256600000000 ] - [ -0.0071928300000000, -0.0001350600000000, 0.0082786800000000 ] - [ 0.0027216400000000, 0.0000684700000000, 0.0033518700000000 ] - [ -0.0010840500000000, -0.0000892700000000, -0.0003474500000000 ] - [ 0.0011926800000000, 0.0000298200000000, 0.0002624300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001811600000000, -0.0303677700000000, -0.0015880300000000 ] - [ -0.0003692300000000, -0.0005616300000000, -0.0003257600000000 ] - [ -0.0004249100000000, 0.0028818200000000, -0.0003481900000000 ] - [ -0.0004059600000000, 0.0003184200000000, -0.0003790200000000 ] - [ 0.0031472400000000, 0.0009545000000000, 0.0015402500000000 ] - [ -0.0004333100000000, -0.0000244700000000, 0.0004716700000000 ] - [ -0.0018122900000000, 0.0009512900000000, -0.0006342400000000 ] - [ 0.0010960900000000, -0.0000169500000000, 0.0001763600000000 ] - [ 0.0003836900000000, 0.0008049900000000, 0.0004533200000000 ] - [ 0.0003907700000000, 0.0012342100000000, 0.0002076900000000 ] - [ 0.0004262100000000, 0.0007867100000000, -0.0001144100000000 ] - [ 0.0006660100000000, 0.0034146400000000, 0.0013851900000000 ] - [ -0.0001786300000000, 0.0003573700000000, -0.0003814400000000 ] - [ -0.0001842600000000, 0.0004718400000000, -0.0001063600000000 ] - [ -0.0005103600000000, 0.0006781100000000, -0.0002812500000000 ] - [ -0.0004501100000000, 0.0007962500000000, -0.0004492700000000 ] - [ 0.0012023900000000, -0.0010785500000000, 0.0003205600000000 ] - [ -0.0070227000000000, -0.0005951800000000, -0.0082475400000000 ] - [ -0.0002627500000000, 0.0013032200000000, 0.0000200400000000 ] - [ 0.0002012500000000, 0.0024719300000000, 0.0008239900000000 ] - [ -0.0016436500000000, 0.0014881200000000, 0.0014128600000000 ] - [ 0.0004187600000000, 0.0011900800000000, 0.0000183300000000 ] - [ 0.0024649900000000, 0.0007637000000000, -0.0032570900000000 ] - [ -0.0013385300000000, -0.0007840600000000, 0.0001772400000000 ] - [ -0.0009068500000000, 0.0016811000000000, -0.0002380300000000 ] - [ -0.0013011700000000, 0.0010030500000000, -0.0000720100000000 ] - [ -0.0049492700000000, 0.0011225700000000, 0.0104157200000000 ] - [ 0.0002225200000000, -0.0010103400000000, -0.0000801500000000 ] - [ 0.0019974500000000, 0.0001920400000000, 0.0034467000000000 ] - [ -0.0003561800000000, -0.0010615300000000, -0.0000855700000000 ] - [ 0.0008119000000000, 0.0011981500000000, -0.0003501100000000 ] - [ 0.0013017200000000, 0.0010508500000000, -0.0000060000000000 ] - [ -0.0002363800000000, 0.0006619300000000, 0.0003326300000000 ] - [ -0.0008511000000000, 0.0005309800000000, -0.0000107000000000 ] - [ -0.0016796600000000, -0.0001942200000000, -0.0031385000000000 ] - [ 0.0006021600000000, -0.0013638400000000, 0.0000485700000000 ] - [ 0.0037174200000000, 0.0007082700000000, -0.0112983900000000 ] - [ -0.0008370300000000, -0.0016232900000000, 0.0001733400000000 ] - [ 0.0006523900000000, 0.0015471100000000, 0.0002231300000000 ] - [ 0.0009784100000000, 0.0007092500000000, 0.0001509600000000 ] - [ -0.0025560200000000, 0.0002848800000000, 0.0032423200000000 ] - [ 0.0010743900000000, -0.0008446900000000, -0.0001901300000000 ] - [ 0.0003853700000000, 0.0019926200000000, -0.0005502600000000 ] - [ -0.0008225100000000, 0.0018572400000000, 0.0000784800000000 ] - [ 0.0007880500000000, 0.0016782000000000, -0.0001115200000000 ] - [ -0.0001850100000000, 0.0034258200000000, -0.0017118800000000 ] - [ -0.0007533700000000, -0.0003233900000000, -0.0002885300000000 ] - [ 0.0082691600000000, 0.0024541000000000, 0.0091641100000000 ] - [ 0.0027696300000000, -0.0009539500000000, -0.0007270000000000 ] - [ -0.0032116700000000, -0.0014787400000000, -0.0017537200000000 ] - [ -0.0025413800000000, -0.0016221400000000, 0.0005560300000000 ] - [ 0.0025527700000000, -0.0021642000000000, 0.0013821800000000 ] - [ 0.0000197100000000, 0.0193271400000000, 0.0011024800000000 ] - [ 0.0001005300000000, 0.0023943900000000, 0.0001188200000000 ] - [ -0.0002875000000000, -0.0051758200000000, 0.0002003700000000 ] - [ -0.0000158200000000, -0.0024171500000000, -0.0000335200000000 ] - [ 0.0019429400000000, -0.0040870200000000, -0.0005087700000000 ] - [ 0.0004410800000000, 0.0002715500000000, 0.0004641300000000 ] - [ -0.0005293500000000, -0.0085439100000000, 0.0009452000000000 ] - [ 0.0005620800000000, 0.0000340200000000, 0.0000817200000000 ] - [ 0.0005369300000000, 0.0022355600000000, 0.0000779700000000 ] - [ 0.0004815500000000, 0.0019437800000000, 0.0003180200000000 ] - [ 0.0004622200000000, -0.0012543200000000, 0.0002439600000000 ] - [ 0.0005168400000000, -0.0013042500000000, 0.0002837200000000 ] - [ -0.0006509800000000, -0.0013586900000000, -0.0002473300000000 ] - [ -0.0003787900000000, -0.0012391400000000, -0.0002633400000000 ] - [ -0.0005814700000000, 0.0053888500000000, -0.0002137700000000 ] - [ -0.0008124800000000, 0.0033809900000000, -0.0002252600000000 ] - [ -0.0004438700000000, -0.0002429100000000, -0.0009796600000000 ] - [ -0.0002585500000000, -0.0008844800000000, 0.0008091300000000 ] - [ -0.0005119400000000, -0.0003263000000000, 0.0003275500000000 ] - [ -0.0005717000000000, -0.0010844600000000, -0.0012738500000000 ] - [ -0.0031602800000000, -0.0018642600000000, 0.0005360100000000 ] - [ 0.0025899400000000, -0.0013840600000000, 0.0005894200000000 ] - [ 0.0026499100000000, -0.0024542600000000, -0.0003823800000000 ] - [ -0.0026687800000000, -0.0018224200000000, -0.0004527400000000 ] - [ 0.0000598900000000, 0.0065457500000000, -0.0007308100000000 ] - [ 0.0000518400000000, 0.0018388100000000, -0.0001755900000000 ] - [ -0.0000453600000000, -0.0029891900000000, -0.0001938400000000 ] - [ 0.0000237900000000, -0.0018245900000000, 0.0000858300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009642400000000, 0.0297492400000000, 0.0007301500000000 ] - [ -0.0003873600000000, 0.0001707300000000, -0.0003586200000000 ] - [ -0.0003167400000000, -0.0032667900000000, -0.0003608700000000 ] - [ -0.0003455800000000, -0.0007050800000000, -0.0003276000000000 ] - [ -0.0023584600000000, -0.0013390900000000, -0.0008202600000000 ] - [ 0.0011810500000000, -0.0003731600000000, 0.0002282600000000 ] - [ 0.0025920900000000, -0.0013429400000000, 0.0013434800000000 ] - [ -0.0003532200000000, -0.0003657800000000, 0.0005206900000000 ] - [ 0.0003723100000000, -0.0004149100000000, 0.0002607500000000 ] - [ 0.0003596100000000, -0.0008431100000000, 0.0004784500000000 ] - [ 0.0003368200000000, -0.0003981300000000, 0.0007042300000000 ] - [ 0.0001500200000000, -0.0030286000000000, -0.0004308000000000 ] - [ -0.0005706100000000, 0.0000252900000000, -0.0003126900000000 ] - [ -0.0005612600000000, -0.0000883700000000, -0.0005850200000000 ] - [ -0.0002407200000000, -0.0002861800000000, -0.0004089400000000 ] - [ -0.0002939900000000, -0.0004044000000000, -0.0002453700000000 ] - [ -0.0001578600000000, 0.0012383600000000, -0.0002375700000000 ] - [ 0.0080424900000000, 0.0006924600000000, 0.0082824700000000 ] - [ 0.0013061400000000, -0.0011281400000000, 0.0000599800000000 ] - [ 0.0008332300000000, -0.0023033800000000, -0.0007552300000000 ] - [ 0.0005697600000000, -0.0013192400000000, -0.0014692400000000 ] - [ -0.0014692100000000, -0.0010293300000000, -0.0000947300000000 ] - [ -0.0035212800000000, -0.0005756800000000, 0.0032116500000000 ] - [ 0.0003095600000000, 0.0009784700000000, -0.0002563700000000 ] - [ -0.0001291900000000, -0.0018578200000000, 0.0001490300000000 ] - [ 0.0002541000000000, -0.0011743600000000, -0.0000110000000000 ] - [ 0.0039169600000000, -0.0012453200000000, -0.0105553200000000 ] - [ -0.0012731200000000, 0.0008449000000000, -0.0000047600000000 ] - [ -0.0009429300000000, -0.0003800000000000, -0.0033471600000000 ] - [ 0.0013780000000000, 0.0008709900000000, 0.0001724300000000 ] - [ 0.0002390500000000, -0.0013637800000000, 0.0004413100000000 ] - [ -0.0002678000000000, -0.0012219600000000, 0.0000949000000000 ] - [ 0.0001121800000000, -0.0017370200000000, -0.0005380500000000 ] - [ 0.0007120200000000, -0.0016042600000000, -0.0001991900000000 ] - [ 0.0015394100000000, -0.0008509700000000, 0.0029444900000000 ] - [ -0.0007559900000000, 0.0003099100000000, -0.0002575500000000 ] - [ -0.0035685800000000, -0.0018359000000000, 0.0114333200000000 ] - [ 0.0009600800000000, 0.0005378400000000, 0.0000393200000000 ] - [ -0.0005055300000000, -0.0026045700000000, -0.0000221200000000 ] - [ -0.0008411200000000, -0.0017712200000000, 0.0000586500000000 ] - [ 0.0026799900000000, 0.0007618000000000, -0.0030010700000000 ] - [ -0.0009239700000000, 0.0018889200000000, 0.0004033000000000 ] - [ -0.0002685300000000, -0.0009161100000000, 0.0007755300000000 ] - [ 0.0009626900000000, -0.0007874000000000, 0.0001353900000000 ] - [ -0.0009246400000000, -0.0006166800000000, -0.0000993500000000 ] - [ 0.0000308400000000, -0.0023515400000000, 0.0014754900000000 ] - [ 0.0006237700000000, 0.0014082600000000, 0.0000759700000000 ] - [ -0.0084617700000000, -0.0013368400000000, -0.0094590700000000 ] - [ -0.0027305500000000, 0.0009847000000000, 0.0006984900000000 ] - [ 0.0031745500000000, 0.0015124200000000, 0.0017210900000000 ] - [ 0.0025764900000000, 0.0016135200000000, -0.0005531000000000 ] - [ -0.0025710900000000, 0.0021484300000000, -0.0014187600000000 ] - [ 0.0000460200000000, -0.0192863600000000, -0.0007260600000000 ] - [ -0.0000881400000000, -0.0023945000000000, -0.0000875000000000 ] - [ 0.0002806300000000, 0.0051618000000000, -0.0001771300000000 ] - [ 0.0000072300000000, 0.0024166500000000, 0.0000183500000000 ] - [ -0.0009758100000000, 0.0046197400000000, 0.0010361200000000 ] - [ 0.0005558700000000, -0.0000030000000000, 0.0000427200000000 ] - [ 0.0015304100000000, 0.0087525700000000, -0.0004323900000000 ] - [ 0.0004219100000000, 0.0002196600000000, 0.0004219300000000 ] - [ 0.0004577500000000, -0.0025017500000000, 0.0004204200000000 ] - [ 0.0005013400000000, -0.0022050500000000, 0.0001917000000000 ] - [ 0.0005348800000000, 0.0009911100000000, 0.0002632000000000 ] - [ 0.0004817200000000, 0.0010372800000000, 0.0002265300000000 ] - [ -0.0003520500000000, 0.0016154000000000, -0.0002573900000000 ] - [ -0.0006023200000000, 0.0014944400000000, -0.0002433700000000 ] - [ -0.0004542400000000, -0.0051313800000000, -0.0002846400000000 ] - [ -0.0001954700000000, -0.0031222600000000, -0.0002657600000000 ] - [ -0.0005420900000000, -0.0000021000000000, 0.0004697000000000 ] - [ -0.0007311200000000, 0.0006517300000000, -0.0013081500000000 ] - [ -0.0004899800000000, 0.0000513300000000, -0.0008367300000000 ] - [ -0.0004258800000000, 0.0008070900000000, 0.0007768500000000 ] - [ 0.0031457300000000, 0.0018814000000000, -0.0005227100000000 ] - [ -0.0025802000000000, 0.0014091700000000, -0.0005803200000000 ] - [ -0.0026623200000000, 0.0024340600000000, 0.0003915700000000 ] - [ 0.0026781600000000, 0.0018012400000000, 0.0004572600000000 ] - [ -0.0000266100000000, -0.0065354900000000, 0.0004737000000000 ] - [ -0.0000421500000000, -0.0018353300000000, 0.0001345400000000 ] - [ 0.0000438700000000, 0.0029810300000000, 0.0001696900000000 ] - [ -0.0000250100000000, 0.0018233000000000, -0.0000811600000000 ]- atom: 1 displacement: [ -0.0057723504201522, 0.0000000000000000, 0.0081657804664936 ] forces: - [ 0.0198399000000000, -0.0014094300000000, -0.1385245300000000 ] - [ -0.0020245000000000, -0.0001845200000000, 0.0042681600000000 ] - [ -0.0002214200000000, -0.0001564800000000, -0.0015396600000000 ] - [ -0.0006124200000000, -0.0001964500000000, -0.0007469600000000 ] - [ 0.0010088300000000, -0.0006654300000000, -0.0019474900000000 ] - [ -0.0005367100000000, 0.0003693800000000, -0.0011479800000000 ] - [ 0.0008205900000000, 0.0004392700000000, -0.0020779900000000 ] - [ -0.0005271500000000, -0.0007627700000000, -0.0011398300000000 ] - [ 0.0003606700000000, 0.0002697700000000, 0.0010987600000000 ] - [ 0.0005493800000000, 0.0000760100000000, 0.0004141800000000 ] - [ -0.0037743000000000, -0.0001687100000000, 0.0239828000000000 ] - [ 0.0042209000000000, 0.0007881300000000, 0.0261072300000000 ] - [ -0.0019765500000000, 0.0003400000000000, 0.0030892500000000 ] - [ 0.0015135900000000, 0.0001060700000000, 0.0012758800000000 ] - [ -0.0019583000000000, 0.0000575000000000, 0.0029181100000000 ] - [ 0.0014255900000000, 0.0002304300000000, 0.0011735500000000 ] - [ -0.0026173600000000, 0.0013602000000000, 0.0014344000000000 ] - [ 0.0113860000000000, -0.0070157800000000, -0.0041496800000000 ] - [ -0.0006909000000000, 0.0011488100000000, -0.0001234200000000 ] - [ 0.0007540300000000, 0.0002434400000000, -0.0005965300000000 ] - [ -0.0007815900000000, 0.0011123300000000, 0.0001693200000000 ] - [ 0.0005459700000000, 0.0005719700000000, -0.0000483400000000 ] - [ -0.0110935000000000, -0.0103532600000000, 0.0030528900000000 ] - [ 0.0012540200000000, 0.0021733100000000, -0.0003537400000000 ] - [ -0.0002542000000000, -0.0012900100000000, -0.0002988400000000 ] - [ -0.0001523700000000, -0.0002734100000000, 0.0002271700000000 ] - [ -0.0119393700000000, 0.0152888500000000, 0.0146517900000000 ] - [ 0.0009150400000000, -0.0008820000000000, 0.0006435300000000 ] - [ 0.0095938900000000, 0.0080791800000000, 0.0026674800000000 ] - [ -0.0025600300000000, -0.0016064600000000, 0.0017053400000000 ] - [ 0.0011764100000000, -0.0005013700000000, -0.0000698400000000 ] - [ -0.0013675100000000, -0.0008878300000000, 0.0009673000000000 ] - [ 0.0005507100000000, -0.0000309400000000, -0.0001333300000000 ] - [ -0.0017720000000000, 0.0005307800000000, 0.0007300200000000 ] - [ 0.0093399300000000, -0.0078386700000000, 0.0021725700000000 ] - [ -0.0029830000000000, 0.0010491400000000, 0.0015754500000000 ] - [ -0.0097079700000000, -0.0173922800000000, 0.0148035200000000 ] - [ 0.0013792000000000, 0.0002482200000000, 0.0009159600000000 ] - [ 0.0004179700000000, 0.0008500000000000, -0.0002764200000000 ] - [ 0.0006200100000000, -0.0004248800000000, 0.0004739300000000 ] - [ -0.0115648100000000, 0.0105607900000000, 0.0038090000000000 ] - [ 0.0018543300000000, -0.0017083300000000, -0.0002937200000000 ] - [ -0.0001862600000000, -0.0003712400000000, 0.0002448100000000 ] - [ 0.0008505200000000, 0.0000772300000000, -0.0000198700000000 ] - [ -0.0013691600000000, -0.0003453800000000, -0.0002647400000000 ] - [ 0.0000109900000000, 0.0006582300000000, -0.0011021700000000 ] - [ -0.0029151500000000, -0.0008379800000000, 0.0013397700000000 ] - [ 0.0102638000000000, 0.0086755600000000, -0.0037381300000000 ] - [ 0.0082995700000000, -0.0059928500000000, -0.0032531700000000 ] - [ -0.0073786400000000, -0.0032400700000000, 0.0014907900000000 ] - [ 0.0086720400000000, 0.0050074900000000, -0.0030359700000000 ] - [ -0.0066442800000000, 0.0035690600000000, 0.0016369900000000 ] - [ -0.0070251100000000, 0.0007431500000000, 0.0308077000000000 ] - [ 0.0001205700000000, -0.0001443100000000, -0.0109810300000000 ] - [ -0.0013261400000000, -0.0002908100000000, 0.0017261500000000 ] - [ 0.0008407800000000, -0.0000190500000000, -0.0004594800000000 ] - [ -0.0011234600000000, -0.0025856900000000, 0.0062966500000000 ] - [ 0.0009857700000000, 0.0002403700000000, 0.0002391400000000 ] - [ -0.0009285200000000, 0.0029612800000000, 0.0053838400000000 ] - [ 0.0009881100000000, 0.0000085600000000, 0.0001963600000000 ] - [ 0.0072757200000000, 0.0002400600000000, -0.0043511700000000 ] - [ -0.0049969700000000, -0.0001670000000000, -0.0018630500000000 ] - [ 0.0008466300000000, -0.0001687300000000, -0.0004679000000000 ] - [ 0.0001744900000000, -0.0001920300000000, -0.0000560800000000 ] - [ -0.0005685500000000, 0.0000842300000000, 0.0002618200000000 ] - [ -0.0004149200000000, 0.0000690400000000, 0.0002461400000000 ] - [ -0.0089925600000000, 0.0006109300000000, 0.0053480600000000 ] - [ 0.0063868300000000, 0.0004534400000000, 0.0034684900000000 ] - [ -0.0002862800000000, -0.0020294200000000, -0.0018825300000000 ] - [ -0.0014417700000000, 0.0030285300000000, -0.0023683500000000 ] - [ -0.0005862700000000, 0.0020458300000000, -0.0019068800000000 ] - [ -0.0011908200000000, -0.0034221700000000, -0.0023319900000000 ] - [ 0.0062200100000000, 0.0048826100000000, 0.0009401400000000 ] - [ -0.0029105100000000, 0.0020607700000000, 0.0001675700000000 ] - [ 0.0058185700000000, -0.0054947900000000, 0.0008303400000000 ] - [ -0.0032685800000000, -0.0017763500000000, 0.0001552200000000 ] - [ -0.0063415100000000, -0.0005113500000000, 0.0234899500000000 ] - [ 0.0017345300000000, 0.0001993800000000, -0.0064316600000000 ] - [ -0.0003590800000000, -0.0001546800000000, -0.0001230100000000 ] - [ 0.0003546300000000, -0.0000164000000000, -0.0004920300000000 ]- atom: 1 displacement: [ 0.0057723504201522, 0.0000000000000000, -0.0081657804664936 ] forces: - [ -0.0197032700000000, 0.0011441500000000, 0.1380773300000000 ] - [ 0.0012623600000000, -0.0002077200000000, -0.0049640100000000 ] - [ -0.0005343300000000, -0.0002346600000000, 0.0008294600000000 ] - [ -0.0001421400000000, -0.0001956400000000, 0.0000251900000000 ] - [ -0.0002770300000000, 0.0002571700000000, 0.0026504000000000 ] - [ 0.0012932500000000, -0.0007574500000000, 0.0018373400000000 ] - [ -0.0000840900000000, -0.0008155700000000, 0.0027914700000000 ] - [ 0.0012783900000000, 0.0003645500000000, 0.0018263100000000 ] - [ 0.0004008700000000, 0.0001235300000000, -0.0003726800000000 ] - [ 0.0002035000000000, 0.0003181900000000, 0.0003195500000000 ] - [ 0.0044712300000000, 0.0005573900000000, -0.0230212700000000 ] - [ -0.0034072000000000, -0.0003928900000000, -0.0255479400000000 ] - [ 0.0012210000000000, 0.0000639000000000, -0.0037911800000000 ] - [ -0.0022639600000000, 0.0002851500000000, -0.0019810200000000 ] - [ 0.0011995200000000, 0.0003245400000000, -0.0036281400000000 ] - [ -0.0021766800000000, 0.0001636300000000, -0.0018834900000000 ] - [ 0.0036452300000000, -0.0011899700000000, -0.0013329100000000 ] - [ -0.0102557500000000, 0.0071283000000000, 0.0043756500000000 ] - [ 0.0017473600000000, -0.0009933000000000, 0.0002000700000000 ] - [ 0.0003012100000000, -0.0000754400000000, 0.0006772500000000 ] - [ -0.0002503900000000, -0.0009382900000000, -0.0002587400000000 ] - [ -0.0016078100000000, -0.0004160200000000, -0.0000283900000000 ] - [ 0.0099533500000000, 0.0104025000000000, -0.0031216600000000 ] - [ -0.0023143500000000, -0.0020083100000000, 0.0002715000000000 ] - [ -0.0008123400000000, 0.0011381200000000, 0.0002364000000000 ] - [ -0.0008900600000000, 0.0001087600000000, -0.0002991400000000 ] - [ 0.0109778700000000, -0.0156455100000000, -0.0148538500000000 ] - [ -0.0019430500000000, 0.0007038700000000, -0.0007111200000000 ] - [ -0.0084620300000000, -0.0081682200000000, -0.0026227100000000 ] - [ 0.0035963700000000, 0.0014439500000000, -0.0016331400000000 ] - [ -0.0001270900000000, 0.0003344600000000, 0.0001408400000000 ] - [ 0.0023984000000000, 0.0007071200000000, -0.0008868700000000 ] - [ -0.0006759300000000, -0.0010480100000000, -0.0000903500000000 ] - [ 0.0016320300000000, -0.0015971400000000, -0.0009451400000000 ] - [ -0.0093901200000000, 0.0067001700000000, -0.0024178500000000 ] - [ 0.0028461300000000, -0.0021334400000000, -0.0018004100000000 ] - [ 0.0099039100000000, 0.0165102800000000, -0.0146977100000000 ] - [ -0.0012333900000000, -0.0013154200000000, -0.0006888200000000 ] - [ -0.0003012700000000, -0.0019355500000000, 0.0005033700000000 ] - [ -0.0004779300000000, -0.0006479500000000, -0.0002533200000000 ] - [ 0.0115815800000000, -0.0093663500000000, -0.0035766000000000 ] - [ -0.0017326400000000, 0.0027751600000000, 0.0004960200000000 ] - [ 0.0003283800000000, 0.0014374100000000, -0.0000376100000000 ] - [ -0.0007230100000000, 0.0009985500000000, 0.0002337800000000 ] - [ 0.0012439300000000, 0.0014280600000000, 0.0000502900000000 ] - [ -0.0001389500000000, 0.0004055700000000, 0.0008968700000000 ] - [ 0.0027744700000000, 0.0019150700000000, -0.0015342000000000 ] - [ -0.0103210600000000, -0.0075272400000000, 0.0036626100000000 ] - [ -0.0082531600000000, 0.0059269700000000, 0.0032492200000000 ] - [ 0.0073507200000000, 0.0032337800000000, -0.0014599600000000 ] - [ -0.0086156000000000, -0.0049277000000000, 0.0030566500000000 ] - [ 0.0066278400000000, -0.0035439300000000, -0.0016217200000000 ] - [ 0.0058861000000000, -0.0008516200000000, -0.0334567500000000 ] - [ -0.0001260800000000, 0.0001383300000000, 0.0108853600000000 ] - [ 0.0013490900000000, 0.0002898600000000, -0.0017584300000000 ] - [ -0.0008580900000000, 0.0000171400000000, 0.0004489200000000 ] - [ 0.0020726100000000, 0.0029365500000000, -0.0057440000000000 ] - [ 0.0000077600000000, 0.0000174500000000, 0.0002592300000000 ] - [ 0.0018933500000000, -0.0027857100000000, -0.0048467700000000 ] - [ -0.0000141200000000, 0.0002521600000000, 0.0002989400000000 ] - [ -0.0062778800000000, -0.0005092000000000, 0.0048429800000000 ] - [ 0.0059583200000000, -0.0000948800000000, 0.0023452500000000 ] - [ 0.0001399600000000, -0.0000890200000000, 0.0009683200000000 ] - [ 0.0008074500000000, -0.0000716700000000, 0.0005576300000000 ] - [ -0.0004058500000000, 0.0001707800000000, -0.0007638300000000 ] - [ -0.0005745200000000, 0.0001842400000000, -0.0007415000000000 ] - [ 0.0083836600000000, -0.0003865500000000, -0.0057717900000000 ] - [ -0.0074149900000000, -0.0002011100000000, -0.0039035100000000 ] - [ -0.0006910100000000, 0.0017594000000000, 0.0013745200000000 ] - [ 0.0004778200000000, -0.0032731100000000, 0.0018583600000000 ] - [ -0.0004187200000000, -0.0022766500000000, 0.0013966600000000 ] - [ 0.0002163100000000, 0.0031778600000000, 0.0018280400000000 ] - [ -0.0062210700000000, -0.0048938400000000, -0.0009714000000000 ] - [ 0.0028633200000000, -0.0020334900000000, -0.0001718500000000 ] - [ -0.0058213300000000, 0.0055116400000000, -0.0008603300000000 ] - [ 0.0032233500000000, 0.0017524400000000, -0.0001623500000000 ] - [ 0.0061239900000000, 0.0004593800000000, -0.0213178800000000 ] - [ -0.0017130000000000, -0.0001958600000000, 0.0064354500000000 ] - [ 0.0003528500000000, 0.0001578000000000, 0.0001351300000000 ] - [ -0.0003435400000000, 0.0000191000000000, 0.0004900300000000 ]- atom: 17 displacement: [ 0.0099999881357280, 0.0000000000000000, 0.0000154040676181 ] forces: - [ 0.0026174500000000, 0.0004780700000000, -0.0020586200000000 ] - [ 0.0080157800000000, -0.0077700300000000, 0.0189257700000000 ] - [ 0.0002299000000000, -0.0009814600000000, -0.0014156800000000 ] - [ -0.0008396400000000, -0.0005179800000000, -0.0004004500000000 ] - [ 0.0025054400000000, -0.0031834800000000, -0.0110097100000000 ] - [ 0.0017450000000000, 0.0006280800000000, 0.0035190000000000 ] - [ -0.0000591200000000, 0.0009073000000000, -0.0002912200000000 ] - [ 0.0010703700000000, -0.0011435500000000, 0.0021605400000000 ] - [ -0.0002048200000000, -0.0001943900000000, 0.0002877200000000 ] - [ 0.0013656500000000, -0.0005783700000000, 0.0015001400000000 ] - [ -0.0030733500000000, -0.0041954700000000, -0.0160757700000000 ] - [ 0.0021562500000000, 0.0009422200000000, 0.0033554900000000 ] - [ -0.0010862900000000, -0.0012881500000000, 0.0101960200000000 ] - [ 0.0004796600000000, 0.0010701600000000, -0.0035247400000000 ] - [ -0.0011334800000000, -0.0000861500000000, -0.0000847100000000 ] - [ 0.0003557300000000, -0.0005863500000000, -0.0021371900000000 ] - [ -0.1142810700000000, 0.0759214200000000, 0.0088026300000000 ] - [ 0.0053698500000000, -0.0004851700000000, -0.0001562600000000 ] - [ -0.0001766500000000, -0.0011974300000000, 0.0000813300000000 ] - [ 0.0044625800000000, -0.0034898200000000, -0.0000253900000000 ] - [ -0.0006594600000000, -0.0002117600000000, 0.0003437000000000 ] - [ -0.0019666600000000, -0.0001929800000000, -0.0000704000000000 ] - [ -0.0006529600000000, -0.0004124700000000, -0.0001021400000000 ] - [ -0.0019673200000000, 0.0006102600000000, -0.0007251800000000 ] - [ 0.0128564500000000, -0.0129991400000000, 0.0018151500000000 ] - [ -0.0015856100000000, 0.0017349100000000, -0.0001317300000000 ] - [ 0.0002960100000000, 0.0020100900000000, 0.0002507100000000 ] - [ 0.0220892400000000, -0.0168873900000000, -0.0044421900000000 ] - [ 0.0019234300000000, 0.0013686800000000, -0.0022252900000000 ] - [ 0.0018556000000000, 0.0009683400000000, 0.0019572200000000 ] - [ 0.0006729700000000, -0.0006701700000000, -0.0005969500000000 ] - [ 0.0000590800000000, -0.0008448300000000, 0.0004823300000000 ] - [ 0.0007442900000000, -0.0013107200000000, -0.0016247400000000 ] - [ 0.0005609800000000, -0.0008827900000000, 0.0011860200000000 ] - [ 0.0010869400000000, -0.0003824200000000, -0.0027879600000000 ] - [ 0.0008819200000000, 0.0000747100000000, 0.0019478200000000 ] - [ 0.0132451100000000, 0.0045946900000000, 0.0019660700000000 ] - [ 0.0258110300000000, 0.0069679100000000, -0.0062967900000000 ] - [ -0.0006685500000000, -0.0023566100000000, 0.0001227400000000 ] - [ -0.0009613200000000, -0.0028860000000000, 0.0002347800000000 ] - [ -0.0006885700000000, 0.0023362400000000, 0.0010468700000000 ] - [ -0.0025551100000000, 0.0010949800000000, -0.0014701500000000 ] - [ 0.0005405700000000, -0.0003018700000000, 0.0001319900000000 ] - [ 0.0000388100000000, -0.0001678800000000, -0.0000295100000000 ] - [ -0.0075417500000000, -0.0042109700000000, -0.0010895500000000 ] - [ 0.0030333100000000, 0.0018863500000000, -0.0000949500000000 ] - [ -0.0121805000000000, -0.0062554000000000, 0.0018235300000000 ] - [ 0.0036549500000000, 0.0024492400000000, -0.0002861500000000 ] - [ -0.0016597200000000, -0.0011162000000000, -0.0083472900000000 ] - [ 0.0015338100000000, -0.0004658500000000, 0.0098716900000000 ] - [ 0.0003515100000000, 0.0011264600000000, -0.0016974600000000 ] - [ -0.0000383000000000, 0.0002536200000000, 0.0026261300000000 ] - [ -0.0109321600000000, -0.0071559800000000, 0.0002490200000000 ] - [ 0.0379336000000000, -0.0185075200000000, -0.0037663400000000 ] - [ -0.0074018600000000, 0.0060884400000000, 0.0011883400000000 ] - [ 0.0048119700000000, 0.0035996100000000, -0.0007646500000000 ] - [ -0.0020146300000000, 0.0001474200000000, 0.0014134500000000 ] - [ 0.0075253500000000, -0.0023499200000000, 0.0001344600000000 ] - [ -0.0001564700000000, 0.0002466400000000, 0.0007212400000000 ] - [ 0.0014247500000000, 0.0027211700000000, -0.0013963700000000 ] - [ 0.0013039000000000, -0.0050270900000000, -0.0062262700000000 ] - [ -0.0029718000000000, -0.0005671500000000, 0.0037846200000000 ] - [ 0.0013779500000000, 0.0016799400000000, -0.0009007400000000 ] - [ -0.0000326900000000, 0.0002543200000000, 0.0006240600000000 ] - [ 0.0002721400000000, 0.0020298400000000, 0.0007259300000000 ] - [ -0.0009853500000000, 0.0003796500000000, -0.0004665100000000 ] - [ 0.0039401500000000, -0.0031304300000000, 0.0013339800000000 ] - [ -0.0048359200000000, -0.0002351900000000, -0.0025015400000000 ] - [ 0.0027892600000000, -0.0039257400000000, 0.0032575800000000 ] - [ -0.0024108900000000, -0.0000559300000000, -0.0020587700000000 ] - [ 0.0002949500000000, 0.0026226400000000, 0.0015766700000000 ] - [ -0.0009073900000000, 0.0000296600000000, -0.0007068900000000 ] - [ 0.0130452000000000, -0.0082413300000000, 0.0010352800000000 ] - [ -0.0079063600000000, -0.0059732700000000, -0.0008955800000000 ] - [ 0.0037224800000000, 0.0008885400000000, -0.0001570200000000 ] - [ -0.0057116900000000, 0.0052049800000000, -0.0006949800000000 ] - [ -0.0015525100000000, -0.0009203500000000, 0.0063819300000000 ] - [ 0.0019532800000000, -0.0006721500000000, -0.0071042200000000 ] - [ -0.0003485400000000, 0.0009864600000000, 0.0009197700000000 ] - [ 0.0001438600000000, 0.0007122200000000, -0.0011436700000000 ]- atom: 17 displacement: [ -0.0099999881357280, 0.0000000000000000, -0.0000154040676181 ] forces: - [ -0.0033607200000000, -0.0008765000000000, 0.0013851300000000 ] - [ -0.0087636000000000, 0.0073268800000000, -0.0194310400000000 ] - [ -0.0009752100000000, 0.0005919800000000, 0.0007263800000000 ] - [ 0.0000856000000000, 0.0001183500000000, -0.0003008700000000 ] - [ -0.0017397400000000, 0.0027989500000000, 0.0117496000000000 ] - [ -0.0010109600000000, -0.0010141500000000, -0.0028003100000000 ] - [ 0.0008115800000000, -0.0012987000000000, 0.0009824200000000 ] - [ -0.0003218900000000, 0.0007480800000000, -0.0014570200000000 ] - [ 0.0009570300000000, 0.0005801900000000, 0.0004246100000000 ] - [ -0.0006148400000000, 0.0009725500000000, -0.0008052800000000 ] - [ 0.0037187400000000, 0.0046356000000000, 0.0167425600000000 ] - [ -0.0014026500000000, -0.0005564100000000, -0.0026629200000000 ] - [ 0.0003724800000000, 0.0016580300000000, -0.0108942600000000 ] - [ -0.0012319500000000, -0.0006710800000000, 0.0028031700000000 ] - [ 0.0003861600000000, 0.0004779700000000, -0.0006069400000000 ] - [ -0.0011042500000000, 0.0009729500000000, 0.0014364400000000 ] - [ 0.1137753200000000, -0.0742532700000000, -0.0081568300000000 ] - [ -0.0043225300000000, 0.0006529100000000, 0.0002375700000000 ] - [ 0.0012273900000000, 0.0013569600000000, -0.0000091100000000 ] - [ -0.0034198000000000, 0.0036599700000000, 0.0001023900000000 ] - [ -0.0003948000000000, 0.0003737200000000, -0.0004156000000000 ] - [ 0.0009189700000000, 0.0003502300000000, -0.0000168700000000 ] - [ -0.0003920600000000, 0.0005779000000000, 0.0000320700000000 ] - [ 0.0009187900000000, -0.0004485000000000, 0.0006449000000000 ] - [ -0.0139655300000000, 0.0128651400000000, -0.0018994900000000 ] - [ 0.0005176200000000, -0.0018916100000000, 0.0000529100000000 ] - [ -0.0013361200000000, -0.0021874300000000, -0.0003240300000000 ] - [ -0.0229057300000000, 0.0166489300000000, 0.0043513300000000 ] - [ -0.0008722600000000, -0.0015216100000000, 0.0022976500000000 ] - [ -0.0008093500000000, -0.0011300400000000, -0.0018869300000000 ] - [ 0.0003675100000000, 0.0004965600000000, 0.0006728000000000 ] - [ 0.0009790700000000, 0.0006681400000000, -0.0004044300000000 ] - [ -0.0008873000000000, 0.0002424700000000, 0.0014161800000000 ] - [ -0.0006985500000000, -0.0001864400000000, -0.0014030000000000 ] - [ -0.0012334200000000, -0.0006839500000000, 0.0025719400000000 ] - [ -0.0010151100000000, -0.0011440100000000, -0.0021585200000000 ] - [ -0.0132030500000000, -0.0056834800000000, -0.0017743000000000 ] - [ -0.0253217900000000, -0.0079020100000000, 0.0064030000000000 ] - [ 0.0008161800000000, 0.0012971100000000, 0.0000890500000000 ] - [ 0.0010928900000000, 0.0018135100000000, -0.0000236400000000 ] - [ 0.0008248500000000, -0.0012608700000000, -0.0008276800000000 ] - [ 0.0027078000000000, -0.0000291700000000, 0.0016527600000000 ] - [ -0.0004003800000000, 0.0013666400000000, 0.0000826600000000 ] - [ 0.0001026100000000, 0.0012293800000000, 0.0002391700000000 ] - [ 0.0074334600000000, 0.0052176200000000, 0.0008849000000000 ] - [ -0.0031698600000000, -0.0008175400000000, -0.0001164000000000 ] - [ 0.0119699100000000, 0.0073997100000000, -0.0020288300000000 ] - [ -0.0037870400000000, -0.0013860700000000, 0.0000697400000000 ] - [ 0.0016591000000000, 0.0011047800000000, 0.0083343500000000 ] - [ -0.0015499100000000, 0.0004621200000000, -0.0098546500000000 ] - [ -0.0003545500000000, -0.0011170000000000, 0.0016824600000000 ] - [ 0.0000439900000000, -0.0002474400000000, -0.0026201600000000 ] - [ 0.0109489200000000, 0.0072048900000000, -0.0002676200000000 ] - [ -0.0359611200000000, 0.0159010800000000, 0.0031581100000000 ] - [ 0.0074043500000000, -0.0061026600000000, -0.0011890300000000 ] - [ -0.0047794700000000, -0.0035720500000000, 0.0007462200000000 ] - [ 0.0030185000000000, 0.0001129100000000, -0.0009089300000000 ] - [ -0.0063885100000000, 0.0027494800000000, 0.0005298200000000 ] - [ 0.0011596600000000, 0.0000288900000000, -0.0002230000000000 ] - [ -0.0004391500000000, -0.0024500400000000, 0.0019007800000000 ] - [ -0.0003898600000000, 0.0047238500000000, 0.0066884500000000 ] - [ 0.0039747100000000, 0.0003068400000000, -0.0032637400000000 ] - [ -0.0003798600000000, -0.0019488900000000, 0.0014144900000000 ] - [ 0.0010375500000000, -0.0005227300000000, -0.0001165300000000 ] - [ -0.0012688800000000, -0.0017729500000000, -0.0012367800000000 ] - [ -0.0000026700000000, -0.0001216700000000, -0.0000375500000000 ] - [ -0.0050962100000000, 0.0032435500000000, -0.0016727000000000 ] - [ 0.0038322300000000, 0.0004951300000000, 0.0019892900000000 ] - [ -0.0037069600000000, 0.0037102200000000, -0.0038274800000000 ] - [ 0.0014247100000000, -0.0001978800000000, 0.0015715700000000 ] - [ -0.0013018800000000, -0.0028877400000000, -0.0020845800000000 ] - [ -0.0000949600000000, -0.0002734900000000, 0.0002153300000000 ] - [ -0.0137589900000000, 0.0092703900000000, -0.0012274300000000 ] - [ 0.0078781700000000, 0.0059254600000000, 0.0008813400000000 ] - [ -0.0037498300000000, -0.0008910300000000, 0.0001521300000000 ] - [ 0.0057040300000000, -0.0051839400000000, 0.0006915300000000 ] - [ 0.0015546600000000, 0.0009149700000000, -0.0064039200000000 ] - [ -0.0019457100000000, 0.0006608900000000, 0.0071059300000000 ] - [ 0.0003491800000000, -0.0009805700000000, -0.0009276200000000 ] - [ -0.0001447100000000, -0.0007009600000000, 0.0011529300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003647700000000, -0.0013533300000000, 0.0017443100000000 ] - [ -0.0094964400000000, -0.0008013800000000, -0.0154303100000000 ] - [ -0.0009436800000000, 0.0010240200000000, 0.0005977300000000 ] - [ 0.0003105100000000, 0.0021954900000000, 0.0003523200000000 ] - [ -0.0028515900000000, 0.0004647000000000, 0.0107985000000000 ] - [ 0.0023156200000000, -0.0010786100000000, -0.0008565400000000 ] - [ 0.0010395900000000, 0.0012145600000000, -0.0004406400000000 ] - [ -0.0004264500000000, 0.0009164100000000, -0.0008302000000000 ] - [ 0.0008730900000000, 0.0019649800000000, -0.0008076800000000 ] - [ -0.0004750700000000, 0.0012837000000000, -0.0005151700000000 ] - [ -0.0025087200000000, 0.0014212800000000, 0.0172353500000000 ] - [ -0.0001274900000000, -0.0007316300000000, -0.0009853500000000 ] - [ -0.0014645600000000, 0.0004661400000000, -0.0110757500000000 ] - [ -0.0004754200000000, -0.0007758900000000, 0.0014548700000000 ] - [ 0.0004411300000000, 0.0014772600000000, 0.0007416200000000 ] - [ -0.0010393200000000, 0.0013292200000000, 0.0001717200000000 ] - [ 0.0751016100000000, -0.1113271000000000, -0.0036513400000000 ] - [ -0.0000520100000000, -0.0015775900000000, 0.0001958600000000 ] - [ -0.0007672300000000, 0.0060453600000000, 0.0001241000000000 ] - [ -0.0030819400000000, 0.0044328100000000, 0.0001032600000000 ] - [ -0.0000249500000000, 0.0007065900000000, -0.0005363200000000 ] - [ -0.0010637600000000, 0.0008281600000000, 0.0015750300000000 ] - [ -0.0002295500000000, 0.0007100400000000, 0.0002858700000000 ] - [ -0.0002483500000000, 0.0008470600000000, -0.0012517200000000 ] - [ -0.0134599600000000, 0.0146354200000000, -0.0019737200000000 ] - [ 0.0013160700000000, 0.0004242000000000, -0.0003591500000000 ] - [ 0.0015678600000000, -0.0013412800000000, 0.0001550100000000 ] - [ -0.0172927800000000, 0.0182985200000000, 0.0038477000000000 ] - [ -0.0009187900000000, -0.0034452700000000, 0.0007702500000000 ] - [ -0.0005371700000000, -0.0031964700000000, -0.0001752900000000 ] - [ 0.0010969900000000, 0.0020926600000000, 0.0002965900000000 ] - [ 0.0012725100000000, 0.0019109900000000, -0.0003458100000000 ] - [ -0.0002712700000000, 0.0004730000000000, 0.0003794300000000 ] - [ -0.0002168700000000, 0.0002187300000000, -0.0004852600000000 ] - [ -0.0007144900000000, 0.0006553300000000, 0.0004178300000000 ] - [ -0.0002721100000000, 0.0001211500000000, -0.0004919800000000 ] - [ -0.0061956500000000, -0.0082026300000000, -0.0005633900000000 ] - [ -0.0036647900000000, -0.0128263600000000, 0.0008645600000000 ] - [ 0.0020355400000000, 0.0033136400000000, 0.0002192100000000 ] - [ 0.0020986600000000, 0.0042977100000000, -0.0004010600000000 ] - [ 0.0018131400000000, -0.0030297300000000, -0.0005337300000000 ] - [ 0.0008323600000000, -0.0033467000000000, 0.0009373800000000 ] - [ -0.0007577100000000, 0.0024715600000000, 0.0002546600000000 ] - [ -0.0006622000000000, 0.0029990400000000, 0.0001395400000000 ] - [ 0.0060082000000000, 0.0160763000000000, 0.0002217600000000 ] - [ -0.0015413000000000, 0.0002591200000000, -0.0000732900000000 ] - [ 0.0029370200000000, 0.0282005900000000, -0.0011418600000000 ] - [ -0.0017749200000000, -0.0004925600000000, 0.0000657300000000 ] - [ 0.0003691800000000, 0.0031124500000000, 0.0058965200000000 ] - [ -0.0003992200000000, 0.0035361600000000, -0.0079458500000000 ] - [ -0.0000284400000000, -0.0030253300000000, 0.0001586200000000 ] - [ 0.0004964700000000, -0.0039354100000000, 0.0002096000000000 ] - [ 0.0025252600000000, 0.0064578700000000, -0.0012687700000000 ] - [ -0.0138484700000000, 0.0324519800000000, 0.0035638500000000 ] - [ 0.0064303900000000, -0.0082540200000000, -0.0010453700000000 ] - [ -0.0067133500000000, -0.0126949900000000, 0.0019801100000000 ] - [ 0.0021738100000000, 0.0013084100000000, -0.0002135700000000 ] - [ -0.0036607300000000, 0.0045917400000000, -0.0025787200000000 ] - [ 0.0003600500000000, -0.0009288300000000, -0.0001426400000000 ] - [ 0.0012723100000000, -0.0040167200000000, 0.0027606200000000 ] - [ -0.0034537200000000, 0.0037031400000000, -0.0015393000000000 ] - [ 0.0028539600000000, 0.0020630900000000, -0.0013469600000000 ] - [ 0.0001939500000000, -0.0029915900000000, 0.0016563200000000 ] - [ 0.0005733700000000, -0.0015319700000000, 0.0002892100000000 ] - [ -0.0002570700000000, -0.0030677700000000, -0.0017814200000000 ] - [ -0.0007607200000000, -0.0012059400000000, -0.0003037300000000 ] - [ -0.0010751700000000, 0.0086892100000000, -0.0007887800000000 ] - [ 0.0019847300000000, 0.0017494800000000, 0.0009471200000000 ] - [ -0.0056773600000000, 0.0004432100000000, 0.0043232000000000 ] - [ 0.0009848700000000, 0.0008996300000000, 0.0004566500000000 ] - [ -0.0004668000000000, -0.0040447000000000, -0.0025403300000000 ] - [ -0.0003605400000000, -0.0010642100000000, 0.0001095100000000 ] - [ -0.0098376800000000, 0.0175095800000000, -0.0018888700000000 ] - [ 0.0010430800000000, 0.0032371400000000, 0.0007600500000000 ] - [ -0.0066981900000000, -0.0075055600000000, -0.0013758400000000 ] - [ 0.0043189900000000, -0.0056473300000000, 0.0006284500000000 ] - [ 0.0002953500000000, 0.0026851600000000, -0.0047750400000000 ] - [ -0.0007521800000000, 0.0030812600000000, 0.0050064800000000 ] - [ 0.0001189300000000, -0.0026182000000000, -0.0000256500000000 ] - [ 0.0001268400000000, -0.0032361700000000, -0.0002101200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010901500000000, 0.0009624000000000, -0.0024175800000000 ] - [ 0.0087382400000000, 0.0004843000000000, 0.0147879200000000 ] - [ 0.0002043700000000, -0.0014091300000000, -0.0012472800000000 ] - [ -0.0010460200000000, -0.0025817000000000, -0.0010150000000000 ] - [ 0.0035983100000000, -0.0008770800000000, -0.0100560800000000 ] - [ -0.0015648000000000, 0.0006819600000000, 0.0015345900000000 ] - [ -0.0002989600000000, -0.0015921100000000, 0.0011325900000000 ] - [ 0.0011721700000000, -0.0013022000000000, 0.0015176200000000 ] - [ -0.0001209100000000, -0.0015740500000000, 0.0014770800000000 ] - [ 0.0012138100000000, -0.0008930500000000, 0.0011746400000000 ] - [ 0.0032381300000000, -0.0009483100000000, -0.0165909900000000 ] - [ 0.0008754800000000, 0.0011239800000000, 0.0016697300000000 ] - [ 0.0007347400000000, -0.0001071400000000, 0.0103646700000000 ] - [ -0.0002719700000000, 0.0011582600000000, -0.0021408200000000 ] - [ -0.0011923900000000, -0.0010814800000000, -0.0014406400000000 ] - [ 0.0002969700000000, -0.0009372600000000, -0.0008524600000000 ] - [ -0.0750939100000000, 0.1121406400000000, 0.0041751200000000 ] - [ 0.0010849200000000, 0.0017518100000000, -0.0001140500000000 ] - [ 0.0017951000000000, -0.0058600300000000, -0.0000408700000000 ] - [ 0.0040917900000000, -0.0042330500000000, -0.0000166800000000 ] - [ -0.0010167200000000, -0.0005372400000000, 0.0004546800000000 ] - [ 0.0000079400000000, -0.0006713900000000, -0.0016500200000000 ] - [ -0.0008035200000000, -0.0005271500000000, -0.0003630600000000 ] - [ -0.0007921800000000, -0.0006537700000000, 0.0011666900000000 ] - [ 0.0123875300000000, -0.0147339100000000, 0.0018789300000000 ] - [ -0.0023231700000000, -0.0006240500000000, 0.0002701800000000 ] - [ -0.0026170100000000, 0.0011868600000000, -0.0002337400000000 ] - [ 0.0162732500000000, -0.0186226200000000, -0.0039351900000000 ] - [ 0.0019686500000000, 0.0032700900000000, -0.0006937900000000 ] - [ 0.0015650400000000, 0.0030034600000000, 0.0002603600000000 ] - [ -0.0000637800000000, -0.0022699800000000, -0.0002156800000000 ] - [ -0.0002388500000000, -0.0020857800000000, 0.0004319300000000 ] - [ 0.0001367300000000, -0.0015431900000000, -0.0005917300000000 ] - [ 0.0000720200000000, -0.0012773100000000, 0.0002762600000000 ] - [ 0.0005623500000000, -0.0016956400000000, -0.0006318900000000 ] - [ 0.0001271900000000, -0.0011615100000000, 0.0002887000000000 ] - [ 0.0063484400000000, 0.0070919100000000, 0.0007719800000000 ] - [ 0.0036888500000000, 0.0117824700000000, -0.0006343100000000 ] - [ -0.0018814900000000, -0.0043521800000000, -0.0000170800000000 ] - [ -0.0019279200000000, -0.0053320200000000, 0.0006023300000000 ] - [ -0.0016625800000000, 0.0040761600000000, 0.0007441000000000 ] - [ -0.0006812700000000, 0.0043796400000000, -0.0007565700000000 ] - [ 0.0009023900000000, -0.0014080300000000, -0.0000465900000000 ] - [ 0.0008072300000000, -0.0019397700000000, 0.0000727700000000 ] - [ -0.0061130800000000, -0.0148697400000000, -0.0004203500000000 ] - [ 0.0013628800000000, 0.0007639600000000, -0.0001313000000000 ] - [ -0.0031274100000000, -0.0275665500000000, 0.0009344100000000 ] - [ 0.0016410900000000, 0.0015655500000000, -0.0002814700000000 ] - [ -0.0003624400000000, -0.0030897000000000, -0.0058966500000000 ] - [ 0.0003771500000000, -0.0034974400000000, 0.0079343600000000 ] - [ 0.0000357900000000, 0.0030072800000000, -0.0001544500000000 ] - [ -0.0004894400000000, 0.0039129600000000, -0.0002227200000000 ] - [ -0.0025292100000000, -0.0064838000000000, 0.0012525700000000 ] - [ 0.0161732900000000, -0.0337241400000000, -0.0040487800000000 ] - [ -0.0063960000000000, 0.0082333000000000, 0.0010318400000000 ] - [ 0.0066333300000000, 0.0126473200000000, -0.0019761200000000 ] - [ -0.0011712800000000, -0.0010333500000000, 0.0007278800000000 ] - [ 0.0047601800000000, -0.0041632300000000, 0.0031980000000000 ] - [ 0.0006420300000000, 0.0011951200000000, 0.0006454300000000 ] - [ -0.0003056000000000, 0.0042779300000000, -0.0022828600000000 ] - [ 0.0043883300000000, -0.0040310700000000, 0.0019764800000000 ] - [ -0.0018482500000000, -0.0023345900000000, 0.0018520700000000 ] - [ 0.0008109000000000, 0.0027237200000000, -0.0011312000000000 ] - [ 0.0004254400000000, 0.0012621400000000, 0.0002223500000000 ] - [ -0.0007233700000000, 0.0033232100000000, 0.0012589800000000 ] - [ -0.0002374600000000, 0.0014628500000000, -0.0002031700000000 ] - [ -0.0000843900000000, -0.0085718500000000, 0.0004816800000000 ] - [ -0.0029683900000000, -0.0014909000000000, -0.0014404200000000 ] - [ 0.0047025600000000, -0.0006381000000000, -0.0048571000000000 ] - [ -0.0019646300000000, -0.0011408700000000, -0.0009527700000000 ] - [ -0.0005494200000000, 0.0037731900000000, 0.0020530400000000 ] - [ -0.0006368300000000, 0.0008067200000000, -0.0006026000000000 ] - [ 0.0087414700000000, -0.0166160300000000, 0.0016676600000000 ] - [ -0.0010283700000000, -0.0031974000000000, -0.0007528300000000 ] - [ 0.0067527000000000, 0.0075176200000000, 0.0013859000000000 ] - [ -0.0043267900000000, 0.0056343100000000, -0.0006299400000000 ] - [ -0.0003002400000000, -0.0026879200000000, 0.0047629800000000 ] - [ 0.0007589100000000, -0.0030890000000000, -0.0049893900000000 ] - [ -0.0001196900000000, 0.0026180100000000, 0.0000318300000000 ] - [ -0.0001278500000000, 0.0032386900000000, 0.0002058800000000 ]- atom: 17 displacement: [ -0.0057723504201522, 0.0000000000000000, 0.0081657804664936 ] forces: - [ -0.0041713700000000, -0.0003564400000000, 0.0005777600000000 ] - [ 0.0038060700000000, -0.0025689600000000, -0.0093072400000000 ] - [ -0.0008628100000000, 0.0002429700000000, 0.0000327600000000 ] - [ -0.0000458800000000, 0.0006332700000000, -0.0009004400000000 ] - [ -0.0034267900000000, 0.0042029500000000, 0.0081992400000000 ] - [ 0.0017767600000000, -0.0008460900000000, -0.0002290900000000 ] - [ 0.0005160300000000, -0.0020250000000000, 0.0008241800000000 ] - [ 0.0001192400000000, 0.0003034000000000, -0.0006167300000000 ] - [ 0.0006134600000000, 0.0002608700000000, 0.0000497700000000 ] - [ 0.0000434900000000, 0.0006181700000000, 0.0000931400000000 ] - [ -0.0042843000000000, 0.0112336400000000, 0.0197695600000000 ] - [ -0.0006556600000000, -0.0002669000000000, -0.0007303200000000 ] - [ 0.0025843400000000, -0.0017346700000000, -0.0019719800000000 ] - [ -0.0010817800000000, -0.0001967400000000, 0.0030081800000000 ] - [ 0.0003660800000000, 0.0006816200000000, -0.0003758100000000 ] - [ -0.0009411900000000, 0.0006821900000000, 0.0015408000000000 ] - [ 0.0728297700000000, -0.0456734500000000, -0.0377649200000000 ] - [ -0.0024384200000000, 0.0005509400000000, -0.0001353500000000 ] - [ 0.0009609200000000, 0.0008924800000000, -0.0002512000000000 ] - [ -0.0018251600000000, 0.0022151600000000, 0.0001207800000000 ] - [ -0.0005168500000000, -0.0000176500000000, 0.0003309700000000 ] - [ -0.0002486500000000, 0.0012352700000000, 0.0009701200000000 ] - [ -0.0001411300000000, 0.0007749900000000, 0.0005858000000000 ] - [ 0.0003059700000000, -0.0015334800000000, 0.0013558300000000 ] - [ -0.0067037800000000, 0.0057587300000000, -0.0000902900000000 ] - [ 0.0000079600000000, -0.0013892400000000, -0.0004310700000000 ] - [ -0.0007571000000000, -0.0011419300000000, -0.0010878400000000 ] - [ -0.0170928400000000, 0.0127919300000000, 0.0061072100000000 ] - [ -0.0021281600000000, -0.0015094500000000, 0.0025178300000000 ] - [ 0.0013276700000000, -0.0005104700000000, 0.0000631700000000 ] - [ -0.0001034200000000, 0.0000214100000000, 0.0007100700000000 ] - [ 0.0011384300000000, 0.0006576800000000, -0.0001590300000000 ] - [ -0.0020870100000000, 0.0007167400000000, 0.0018886700000000 ] - [ 0.0007567000000000, -0.0007895200000000, -0.0000511900000000 ] - [ -0.0021602700000000, -0.0006171500000000, 0.0030420800000000 ] - [ 0.0006778500000000, -0.0006147500000000, -0.0000871600000000 ] - [ -0.0060012400000000, -0.0030290700000000, -0.0017916300000000 ] - [ -0.0197342300000000, -0.0059371400000000, 0.0013056100000000 ] - [ 0.0005431700000000, 0.0003894500000000, 0.0000011200000000 ] - [ 0.0007327100000000, 0.0012437500000000, -0.0002105700000000 ] - [ 0.0009294900000000, -0.0008666900000000, 0.0008245000000000 ] - [ 0.0008088100000000, 0.0012357500000000, 0.0041493200000000 ] - [ -0.0002918000000000, 0.0011760000000000, 0.0002185200000000 ] - [ 0.0002071800000000, 0.0007883100000000, 0.0003549900000000 ] - [ 0.0034701300000000, 0.0031426300000000, -0.0013319800000000 ] - [ -0.0019246600000000, -0.0002742400000000, -0.0002164300000000 ] - [ 0.0083621900000000, 0.0054701300000000, -0.0056645300000000 ] - [ -0.0023714800000000, -0.0007240300000000, -0.0001947000000000 ] - [ -0.0015157100000000, 0.0013083700000000, 0.0000016000000000 ] - [ 0.0021179200000000, -0.0016678800000000, -0.0101396100000000 ] - [ -0.0007422300000000, -0.0011731200000000, 0.0004746200000000 ] - [ 0.0009739800000000, 0.0008627600000000, -0.0031010600000000 ] - [ 0.0059632600000000, 0.0035919200000000, 0.0009071500000000 ] - [ -0.0264850700000000, 0.0140129800000000, 0.0181669100000000 ] - [ 0.0035467600000000, -0.0028904400000000, -0.0005258700000000 ] - [ -0.0028499600000000, -0.0022727100000000, 0.0016890000000000 ] - [ 0.0025897400000000, 0.0000419200000000, -0.0002884400000000 ] - [ -0.0052655300000000, 0.0001191400000000, 0.0025831200000000 ] - [ 0.0012804600000000, 0.0002090700000000, -0.0000231200000000 ] - [ -0.0003170900000000, -0.0007490400000000, 0.0015906800000000 ] - [ -0.0048036100000000, -0.0000211400000000, 0.0013520800000000 ] - [ 0.0038611800000000, 0.0004396900000000, -0.0028900200000000 ] - [ 0.0000050000000000, -0.0008671200000000, 0.0009170100000000 ] - [ 0.0009018300000000, -0.0005326700000000, -0.0002731700000000 ] - [ -0.0007805100000000, -0.0013131700000000, -0.0003946900000000 ] - [ -0.0004352800000000, -0.0001816300000000, -0.0001324000000000 ] - [ -0.0028095200000000, 0.0020280600000000, 0.0023343200000000 ] - [ 0.0011416400000000, 0.0003692900000000, 0.0011320100000000 ] - [ 0.0007658500000000, 0.0057202500000000, -0.0051235000000000 ] - [ -0.0001514800000000, -0.0002604100000000, 0.0001750100000000 ] - [ -0.0008097700000000, -0.0030624600000000, -0.0015373200000000 ] - [ -0.0005138600000000, -0.0001184900000000, -0.0001359100000000 ] - [ -0.0037442600000000, 0.0011530800000000, 0.0044823600000000 ] - [ 0.0052971600000000, 0.0041501600000000, 0.0008215900000000 ] - [ -0.0025580500000000, -0.0005511500000000, 0.0011743600000000 ] - [ 0.0042274700000000, -0.0037749400000000, 0.0004494200000000 ] - [ 0.0029121300000000, 0.0005162400000000, -0.0083712700000000 ] - [ -0.0027093500000000, 0.0013970300000000, 0.0003112800000000 ] - [ 0.0008291600000000, -0.0005831700000000, -0.0006706200000000 ] - [ -0.0008106800000000, -0.0011977800000000, 0.0000020000000000 ]- atom: 17 displacement: [ 0.0057723504201522, 0.0000000000000000, -0.0081657804664936 ] forces: - [ 0.0033992300000000, -0.0000353000000000, -0.0012851800000000 ] - [ -0.0045970200000000, 0.0022251300000000, 0.0085786000000000 ] - [ 0.0001254300000000, -0.0006362600000000, -0.0007019600000000 ] - [ -0.0007004800000000, -0.0010294000000000, 0.0002128200000000 ] - [ 0.0041464500000000, -0.0045411900000000, -0.0074881700000000 ] - [ -0.0010320100000000, 0.0004529600000000, 0.0009381100000000 ] - [ 0.0002297300000000, 0.0016027600000000, -0.0001633600000000 ] - [ 0.0006188200000000, -0.0006981300000000, 0.0012887200000000 ] - [ 0.0001316600000000, 0.0001318000000000, 0.0006562800000000 ] - [ 0.0007059300000000, -0.0002248600000000, 0.0005840100000000 ] - [ 0.0050727400000000, -0.0110066800000000, -0.0193264800000000 ] - [ 0.0014074400000000, 0.0006600600000000, 0.0014098300000000 ] - [ -0.0033326900000000, 0.0021200300000000, 0.0013162400000000 ] - [ 0.0003393600000000, 0.0005999300000000, -0.0036900700000000 ] - [ -0.0011134400000000, -0.0002878400000000, -0.0003025100000000 ] - [ 0.0002064600000000, -0.0002957000000000, -0.0021911200000000 ] - [ -0.0727832200000000, 0.0473887300000000, 0.0375590200000000 ] - [ 0.0034790100000000, -0.0003742100000000, 0.0002071400000000 ] - [ 0.0000778000000000, -0.0007275200000000, 0.0003192300000000 ] - [ 0.0028461300000000, -0.0020300200000000, -0.0000487600000000 ] - [ -0.0005459100000000, 0.0001732300000000, -0.0003987700000000 ] - [ -0.0007882400000000, -0.0010625300000000, -0.0010472900000000 ] - [ -0.0009083400000000, -0.0006134300000000, -0.0006560500000000 ] - [ -0.0013205600000000, 0.0016973400000000, -0.0014203300000000 ] - [ 0.0057320500000000, -0.0060043100000000, 0.0000352400000000 ] - [ -0.0010618300000000, 0.0012286000000000, 0.0003609900000000 ] - [ -0.0002853800000000, 0.0009715100000000, 0.0010075100000000 ] - [ 0.0160867800000000, -0.0129230800000000, -0.0062756000000000 ] - [ 0.0031818900000000, 0.0013649700000000, -0.0024497200000000 ] - [ -0.0002825800000000, 0.0003457300000000, 0.0000067200000000 ] - [ 0.0011190800000000, -0.0002169000000000, -0.0006357700000000 ] - [ -0.0001134300000000, -0.0008407700000000, 0.0002358700000000 ] - [ 0.0019387700000000, -0.0017631700000000, -0.0021022500000000 ] - [ -0.0008956900000000, -0.0002752400000000, -0.0001655400000000 ] - [ 0.0020039300000000, -0.0004542300000000, -0.0032436200000000 ] - [ -0.0008216000000000, -0.0004363100000000, -0.0001254500000000 ] - [ 0.0061815500000000, 0.0019970500000000, 0.0019898900000000 ] - [ 0.0200706700000000, 0.0049287100000000, -0.0010577700000000 ] - [ -0.0003776500000000, -0.0014362900000000, 0.0002055600000000 ] - [ -0.0005828600000000, -0.0022998800000000, 0.0004255500000000 ] - [ -0.0008070500000000, 0.0019476300000000, -0.0006083300000000 ] - [ -0.0006431300000000, -0.0001612700000000, -0.0039114900000000 ] - [ 0.0004437500000000, -0.0001234900000000, -0.0000065200000000 ] - [ -0.0000354000000000, 0.0002449300000000, -0.0001472600000000 ] - [ -0.0036403900000000, -0.0021521000000000, 0.0011164000000000 ] - [ 0.0017746100000000, 0.0013232400000000, 0.0000018000000000 ] - [ -0.0085249400000000, -0.0043163300000000, 0.0054422800000000 ] - [ 0.0022283200000000, 0.0017850500000000, -0.0000297000000000 ] - [ 0.0015256700000000, -0.0013208600000000, -0.0000263500000000 ] - [ -0.0021225800000000, 0.0016197500000000, 0.0101123400000000 ] - [ 0.0007478600000000, 0.0011818200000000, -0.0004850300000000 ] - [ -0.0009863200000000, -0.0008209000000000, 0.0030853000000000 ] - [ -0.0059775100000000, -0.0036052900000000, -0.0008692500000000 ] - [ 0.0275814200000000, -0.0154003000000000, -0.0178794800000000 ] - [ -0.0035731000000000, 0.0029036000000000, 0.0005385300000000 ] - [ 0.0028783700000000, 0.0023069100000000, -0.0017135300000000 ] - [ -0.0015782400000000, 0.0002258300000000, 0.0008221300000000 ] - [ 0.0062983000000000, 0.0001884700000000, -0.0020147000000000 ] - [ -0.0002613400000000, 0.0000890200000000, 0.0005320400000000 ] - [ 0.0012926700000000, 0.0010209600000000, -0.0010784600000000 ] - [ 0.0057705600000000, -0.0003116000000000, -0.0009004200000000 ] - [ -0.0028593000000000, -0.0007060400000000, 0.0033891100000000 ] - [ 0.0010147100000000, 0.0005959500000000, -0.0004079700000000 ] - [ 0.0001084200000000, 0.0002492800000000, 0.0007763800000000 ] - [ -0.0002155000000000, 0.0015784700000000, -0.0001014500000000 ] - [ -0.0005625100000000, 0.0004355100000000, -0.0003706700000000 ] - [ 0.0015213600000000, -0.0020454800000000, -0.0025026600000000 ] - [ -0.0021281200000000, -0.0001043300000000, -0.0016367100000000 ] - [ -0.0017055600000000, -0.0059811500000000, 0.0045712900000000 ] - [ -0.0008556800000000, 0.0000126900000000, -0.0006829800000000 ] - [ -0.0002139200000000, 0.0028105400000000, 0.0010156600000000 ] - [ -0.0005003600000000, -0.0001190000000000, -0.0003609300000000 ] - [ 0.0036909300000000, -0.0010523400000000, -0.0045648600000000 ] - [ -0.0053133000000000, -0.0041707900000000, -0.0008321900000000 ] - [ 0.0025340100000000, 0.0005549600000000, -0.0011600200000000 ] - [ -0.0042195000000000, 0.0037836600000000, -0.0004578100000000 ] - [ -0.0028919300000000, -0.0005215500000000, 0.0084024800000000 ] - [ 0.0026730200000000, -0.0014022500000000, -0.0002984400000000 ] - [ -0.0008209400000000, 0.0005810300000000, 0.0006790600000000 ] - [ 0.0007946700000000, 0.0012004800000000, 0.0000008700000000 ]- atom: 33 displacement: [ 0.0099999881357280, 0.0000000000000000, 0.0000154040676181 ] forces: - [ -0.0010163400000000, -0.0003688400000000, -0.0000483700000000 ] - [ 0.0004152600000000, -0.0009796300000000, -0.0018720900000000 ] - [ -0.0011600000000000, -0.0018171600000000, 0.0105389900000000 ] - [ 0.0003379700000000, 0.0004847300000000, -0.0034171900000000 ] - [ -0.0035832300000000, -0.0037884400000000, -0.0143801200000000 ] - [ 0.0021375100000000, 0.0006998400000000, 0.0031900200000000 ] - [ -0.0002758200000000, -0.0007764700000000, 0.0003297900000000 ] - [ 0.0013086300000000, -0.0011050600000000, 0.0016795200000000 ] - [ 0.0032212700000000, -0.0024139300000000, -0.0117702500000000 ] - [ 0.0018059300000000, 0.0011992300000000, 0.0035671100000000 ] - [ -0.0000194200000000, 0.0005225200000000, -0.0002493600000000 ] - [ 0.0010805400000000, -0.0006957900000000, 0.0018132400000000 ] - [ 0.0023322700000000, 0.0008820700000000, -0.0019038700000000 ] - [ 0.0056030000000000, -0.0082051800000000, 0.0165449100000000 ] - [ 0.0001718600000000, -0.0006586800000000, -0.0015572700000000 ] - [ -0.0009097500000000, 0.0002994500000000, -0.0006354600000000 ] - [ 0.0013325000000000, -0.0001134800000000, -0.0018369200000000 ] - [ 0.0011527300000000, -0.0000537400000000, 0.0014995200000000 ] - [ 0.0016750200000000, -0.0005490500000000, -0.0016650900000000 ] - [ 0.0014702400000000, -0.0001155200000000, 0.0016330800000000 ] - [ 0.0126375100000000, 0.0063382800000000, 0.0018260500000000 ] - [ 0.0252144600000000, 0.0037850000000000, -0.0063908000000000 ] - [ -0.0012588200000000, -0.0018534500000000, -0.0000149700000000 ] - [ -0.0015532100000000, -0.0019192800000000, 0.0000316800000000 ] - [ -0.0012782600000000, 0.0016449800000000, 0.0004919800000000 ] - [ -0.0031494500000000, 0.0006724300000000, -0.0010232800000000 ] - [ -0.0000536700000000, -0.0009207500000000, -0.0001634500000000 ] - [ -0.0005530000000000, -0.0008287100000000, 0.0000723700000000 ] - [ -0.0115631900000000, -0.0030525000000000, 0.0018340600000000 ] - [ 0.0042366400000000, 0.0016151900000000, -0.0001358400000000 ] - [ -0.0069377100000000, -0.0061652800000000, -0.0008867100000000 ] - [ 0.0036207400000000, 0.0013555800000000, -0.0000155500000000 ] - [ -0.1056466500000000, 0.0722044400000000, 0.0031040300000000 ] - [ 0.0043022000000000, -0.0010226100000000, -0.0002080000000000 ] - [ -0.0007188400000000, -0.0019255600000000, -0.0002072900000000 ] - [ 0.0037391200000000, -0.0040550400000000, -0.0001785400000000 ] - [ 0.0000369300000000, -0.0010162200000000, 0.0002368700000000 ] - [ -0.0013366800000000, 0.0001861800000000, -0.0009472600000000 ] - [ 0.0000373500000000, -0.0007844600000000, 0.0006666700000000 ] - [ -0.0013340200000000, -0.0009613700000000, -0.0001180400000000 ] - [ 0.0002805500000000, 0.0023333900000000, 0.0003753500000000 ] - [ 0.0179629000000000, -0.0159443900000000, -0.0037699800000000 ] - [ 0.0152127600000000, -0.0122071400000000, 0.0021478600000000 ] - [ -0.0009637700000000, 0.0027194000000000, 0.0000559900000000 ] - [ 0.0013240200000000, 0.0019843200000000, -0.0025286300000000 ] - [ 0.0010851600000000, 0.0017289400000000, 0.0016085100000000 ] - [ -0.0001144700000000, -0.0001349100000000, -0.0005751500000000 ] - [ -0.0004964400000000, -0.0004108300000000, 0.0003520500000000 ] - [ -0.0106416600000000, -0.0066574600000000, 0.0002238000000000 ] - [ 0.0313356700000000, -0.0152758400000000, -0.0030007900000000 ] - [ -0.0071843600000000, 0.0071716400000000, 0.0012623700000000 ] - [ 0.0055626400000000, 0.0031622900000000, -0.0006542700000000 ] - [ -0.0000263000000000, 0.0014463400000000, -0.0014402900000000 ] - [ -0.0002111800000000, 0.0005411900000000, 0.0021916600000000 ] - [ -0.0017615500000000, -0.0014697300000000, -0.0084480900000000 ] - [ 0.0016938100000000, -0.0001275800000000, 0.0101535600000000 ] - [ 0.0011964000000000, -0.0045991500000000, -0.0054830300000000 ] - [ -0.0026890200000000, 0.0002830600000000, 0.0034743600000000 ] - [ 0.0011863500000000, 0.0021054000000000, -0.0010561300000000 ] - [ -0.0000960800000000, 0.0004799000000000, 0.0005323600000000 ] - [ -0.0000245700000000, -0.0000565800000000, 0.0007362500000000 ] - [ 0.0017167200000000, 0.0024230200000000, -0.0011636800000000 ] - [ -0.0021057700000000, -0.0003457200000000, 0.0014009000000000 ] - [ 0.0085341100000000, -0.0000751800000000, 0.0028245300000000 ] - [ 0.0032434200000000, -0.0036203700000000, 0.0030236400000000 ] - [ -0.0024124700000000, -0.0002076400000000, -0.0021660100000000 ] - [ 0.0005287400000000, 0.0026931200000000, 0.0013907200000000 ] - [ -0.0008131200000000, 0.0004068500000000, -0.0007560000000000 ] - [ 0.0023860500000000, -0.0046152700000000, 0.0029980500000000 ] - [ -0.0046692100000000, -0.0003174800000000, -0.0024322100000000 ] - [ 0.0000477800000000, 0.0016518300000000, 0.0007871000000000 ] - [ -0.0010463000000000, 0.0002265100000000, -0.0004011200000000 ] - [ -0.0014792000000000, -0.0007888300000000, 0.0058428200000000 ] - [ 0.0018734400000000, -0.0010252900000000, -0.0063686800000000 ] - [ -0.0002534800000000, 0.0010524900000000, 0.0009350700000000 ] - [ 0.0001900800000000, 0.0005503000000000, -0.0012539200000000 ] - [ 0.0028275400000000, 0.0012286200000000, -0.0000524300000000 ] - [ -0.0053482900000000, 0.0042406900000000, -0.0006616100000000 ] - [ 0.0160196800000000, -0.0096206800000000, 0.0013255500000000 ] - [ -0.0073921800000000, -0.0066729700000000, -0.0008646100000000 ]- atom: 33 displacement: [ -0.0099999881357280, 0.0000000000000000, -0.0000154040676181 ] forces: - [ 0.0002699900000000, -0.0000203400000000, -0.0006551800000000 ] - [ -0.0011708700000000, 0.0005856600000000, 0.0011593000000000 ] - [ 0.0004458000000000, 0.0014137900000000, -0.0112824000000000 ] - [ -0.0010917200000000, -0.0008708300000000, 0.0026912700000000 ] - [ 0.0042370400000000, 0.0034626500000000, 0.0151244900000000 ] - [ -0.0013853600000000, -0.0010966600000000, -0.0024924400000000 ] - [ 0.0010273500000000, 0.0003817500000000, 0.0003824700000000 ] - [ -0.0005622800000000, 0.0007170600000000, -0.0009814400000000 ] - [ -0.0024607500000000, 0.0028120500000000, 0.0125550400000000 ] - [ -0.0010737300000000, -0.0008012900000000, -0.0028488700000000 ] - [ 0.0007756000000000, -0.0001320600000000, 0.0009546700000000 ] - [ -0.0003303900000000, 0.0010866900000000, -0.0011004500000000 ] - [ -0.0030841700000000, -0.0004976900000000, 0.0012211500000000 ] - [ -0.0063785200000000, 0.0085541600000000, -0.0171383100000000 ] - [ -0.0009233300000000, 0.0010521800000000, 0.0008601900000000 ] - [ 0.0001579400000000, 0.0000779100000000, -0.0000720100000000 ] - [ -0.0002928600000000, 0.0002791500000000, 0.0019186600000000 ] - [ -0.0000989100000000, 0.0002156300000000, -0.0014237400000000 ] - [ -0.0006354100000000, 0.0007080500000000, 0.0017546700000000 ] - [ -0.0004229300000000, 0.0002750600000000, -0.0015651000000000 ] - [ -0.0138094500000000, -0.0062231000000000, -0.0019230600000000 ] - [ -0.0259214500000000, -0.0035704700000000, 0.0062123000000000 ] - [ 0.0002223400000000, 0.0020302800000000, -0.0000611000000000 ] - [ 0.0004961500000000, 0.0020804200000000, -0.0001069800000000 ] - [ 0.0002296400000000, -0.0018093700000000, -0.0005602900000000 ] - [ 0.0021126300000000, -0.0008299600000000, 0.0009207200000000 ] - [ -0.0009982400000000, 0.0007583600000000, 0.0000920100000000 ] - [ -0.0004942300000000, 0.0006609700000000, -0.0001516200000000 ] - [ 0.0125895100000000, 0.0030122300000000, -0.0017616100000000 ] - [ -0.0031971600000000, -0.0017910100000000, 0.0002157900000000 ] - [ 0.0080444100000000, 0.0059799200000000, 0.0009746900000000 ] - [ -0.0025752100000000, -0.0015142700000000, 0.0000983000000000 ] - [ 0.1050664200000000, -0.0723783000000000, -0.0028498900000000 ] - [ -0.0044351200000000, -0.0000535800000000, 0.0000000200000000 ] - [ 0.0005907200000000, 0.0008508100000000, -0.0000091800000000 ] - [ -0.0038783700000000, 0.0029846200000000, -0.0000383400000000 ] - [ 0.0000912100000000, -0.0000642100000000, -0.0000143800000000 ] - [ 0.0014690400000000, -0.0012707400000000, 0.0011612400000000 ] - [ 0.0000913900000000, -0.0002930800000000, -0.0004474100000000 ] - [ 0.0014729400000000, -0.0001169000000000, 0.0003273600000000 ] - [ -0.0001351200000000, -0.0012741300000000, -0.0001591300000000 ] - [ -0.0176896500000000, 0.0169998000000000, 0.0039824100000000 ] - [ -0.0151899000000000, 0.0133447300000000, -0.0019462000000000 ] - [ 0.0010778100000000, -0.0016425900000000, 0.0001607400000000 ] - [ -0.0014603200000000, -0.0009041400000000, 0.0023190000000000 ] - [ -0.0012155000000000, -0.0006507900000000, -0.0018290700000000 ] - [ -0.0000136200000000, 0.0012137900000000, 0.0003598000000000 ] - [ 0.0003693700000000, 0.0014913300000000, -0.0005720800000000 ] - [ 0.0106889500000000, 0.0067250300000000, -0.0002476400000000 ] - [ -0.0301429200000000, 0.0130517700000000, 0.0025379800000000 ] - [ 0.0072126700000000, -0.0071935700000000, -0.0012554600000000 ] - [ -0.0055498200000000, -0.0031505700000000, 0.0006351600000000 ] - [ 0.0000290600000000, -0.0014620400000000, 0.0014260500000000 ] - [ 0.0002192100000000, -0.0005360500000000, -0.0021863600000000 ] - [ 0.0017724500000000, 0.0014633600000000, 0.0084488400000000 ] - [ -0.0017165600000000, 0.0001280300000000, -0.0101746700000000 ] - [ -0.0002538000000000, 0.0048583200000000, 0.0059819900000000 ] - [ 0.0036995900000000, -0.0000098000000000, -0.0029568600000000 ] - [ -0.0001855800000000, -0.0018461900000000, 0.0015725200000000 ] - [ 0.0010926100000000, -0.0002118700000000, -0.0000256600000000 ] - [ 0.0010233500000000, -0.0002143500000000, -0.0002312900000000 ] - [ -0.0007026100000000, -0.0026935300000000, 0.0016832100000000 ] - [ 0.0031167100000000, 0.0000774300000000, -0.0009067500000000 ] - [ -0.0074310100000000, -0.0000241500000000, -0.0021242800000000 ] - [ -0.0041788100000000, 0.0039352000000000, -0.0036163600000000 ] - [ 0.0014211000000000, 0.0004653500000000, 0.0016788000000000 ] - [ -0.0015275700000000, -0.0024450600000000, -0.0019067300000000 ] - [ -0.0001901600000000, -0.0001394100000000, 0.0002572900000000 ] - [ -0.0035376000000000, 0.0042714800000000, -0.0033801000000000 ] - [ 0.0036716600000000, 0.0000597800000000, 0.0019122400000000 ] - [ -0.0010626700000000, -0.0019237300000000, -0.0012986600000000 ] - [ 0.0000473700000000, -0.0004841400000000, -0.0001034700000000 ] - [ 0.0014898800000000, 0.0007829900000000, -0.0058777200000000 ] - [ -0.0018674500000000, 0.0010162000000000, 0.0063845100000000 ] - [ 0.0002515500000000, -0.0010502400000000, -0.0009449400000000 ] - [ -0.0001930100000000, -0.0005485200000000, 0.0012641300000000 ] - [ -0.0028651800000000, -0.0012470600000000, 0.0000435000000000 ] - [ 0.0053587300000000, -0.0042298300000000, 0.0006624100000000 ] - [ -0.0169855400000000, 0.0107248200000000, -0.0015580500000000 ] - [ 0.0073826700000000, 0.0066267900000000, 0.0008503500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004234900000000, 0.0010116100000000, 0.0008373600000000 ] - [ -0.0011276700000000, 0.0008798600000000, 0.0004239800000000 ] - [ -0.0013263600000000, 0.0001244800000000, -0.0099220200000000 ] - [ -0.0004253700000000, -0.0010282300000000, 0.0015634700000000 ] - [ -0.0021487500000000, 0.0011262800000000, 0.0192789000000000 ] - [ -0.0001870900000000, -0.0012682300000000, -0.0010082800000000 ] - [ 0.0008992900000000, 0.0018841000000000, -0.0010023700000000 ] - [ -0.0002964200000000, 0.0010499900000000, -0.0002703100000000 ] - [ -0.0030899800000000, -0.0000631700000000, 0.0101018600000000 ] - [ 0.0026678800000000, -0.0011795300000000, -0.0007819300000000 ] - [ 0.0009505900000000, 0.0016460400000000, -0.0003481300000000 ] - [ -0.0004991200000000, 0.0015110600000000, -0.0008385200000000 ] - [ 0.0001159400000000, -0.0006749200000000, 0.0016830100000000 ] - [ -0.0099381100000000, 0.0021183100000000, -0.0169776800000000 ] - [ -0.0008974900000000, 0.0013350600000000, 0.0003772800000000 ] - [ 0.0004144600000000, 0.0030756000000000, 0.0000682400000000 ] - [ -0.0002574700000000, 0.0011018000000000, 0.0010066300000000 ] - [ 0.0001734300000000, 0.0008367000000000, -0.0005135500000000 ] - [ 0.0006744600000000, 0.0012526900000000, 0.0000387300000000 ] - [ 0.0011324800000000, 0.0007249500000000, 0.0003607200000000 ] - [ -0.0056336200000000, -0.0075746500000000, -0.0005865800000000 ] - [ -0.0079911400000000, -0.0121779000000000, 0.0013552600000000 ] - [ 0.0013036500000000, 0.0039048400000000, 0.0001410300000000 ] - [ 0.0018384200000000, 0.0048991300000000, -0.0005488400000000 ] - [ 0.0012783700000000, -0.0036371900000000, -0.0004913300000000 ] - [ 0.0000399600000000, -0.0039532900000000, 0.0011961100000000 ] - [ -0.0013572500000000, 0.0018562100000000, 0.0001703900000000 ] - [ -0.0012201200000000, 0.0023842700000000, -0.0001929300000000 ] - [ 0.0072825400000000, 0.0275707700000000, -0.0011172100000000 ] - [ -0.0013912400000000, -0.0011104200000000, 0.0002184200000000 ] - [ 0.0052424700000000, 0.0154509100000000, 0.0001301700000000 ] - [ -0.0008377400000000, -0.0003348300000000, 0.0000561000000000 ] - [ 0.0714600800000000, -0.1169784800000000, -0.0107669800000000 ] - [ -0.0005584000000000, -0.0023244400000000, -0.0000550300000000 ] - [ -0.0014678500000000, 0.0061203000000000, 0.0000711700000000 ] - [ -0.0035974700000000, 0.0038320900000000, -0.0000327900000000 ] - [ 0.0003230700000000, 0.0001265600000000, 0.0003587600000000 ] - [ 0.0004970300000000, 0.0002785500000000, -0.0009779400000000 ] - [ 0.0005530800000000, 0.0001212300000000, -0.0004773800000000 ] - [ -0.0006553400000000, 0.0002665600000000, 0.0017970000000000 ] - [ 0.0018720700000000, -0.0006547700000000, 0.0002421600000000 ] - [ -0.0163643500000000, 0.0228112300000000, 0.0044861300000000 ] - [ -0.0127057400000000, 0.0131528000000000, -0.0016332800000000 ] - [ 0.0022695600000000, 0.0014829200000000, -0.0003752800000000 ] - [ -0.0015216300000000, -0.0032937800000000, 0.0006433200000000 ] - [ -0.0012695700000000, -0.0028754400000000, -0.0003286400000000 ] - [ 0.0006004700000000, 0.0028351700000000, 0.0000582300000000 ] - [ 0.0008779400000000, 0.0028662600000000, -0.0004594200000000 ] - [ 0.0029505100000000, 0.0058015100000000, -0.0011045000000000 ] - [ -0.0138600500000000, 0.0363598600000000, 0.0034450400000000 ] - [ 0.0053192300000000, -0.0083047300000000, -0.0010182200000000 ] - [ -0.0072721300000000, -0.0131267500000000, 0.0025336300000000 ] - [ 0.0000317700000000, -0.0033380500000000, 0.0001535100000000 ] - [ 0.0002972100000000, -0.0038528100000000, -0.0000951300000000 ] - [ -0.0002760500000000, 0.0039235800000000, 0.0053556300000000 ] - [ -0.0002104400000000, 0.0035511700000000, -0.0076300700000000 ] - [ -0.0037853600000000, 0.0029272500000000, -0.0019483200000000 ] - [ 0.0029511900000000, 0.0019170000000000, -0.0015690200000000 ] - [ 0.0005989100000000, -0.0028104600000000, 0.0016105200000000 ] - [ 0.0005198400000000, -0.0012585500000000, 0.0002611200000000 ] - [ 0.0003595300000000, -0.0011389000000000, -0.0000706600000000 ] - [ 0.0008116300000000, -0.0046344500000000, 0.0028219400000000 ] - [ 0.0022129300000000, 0.0009664400000000, -0.0000787200000000 ] - [ -0.0017260900000000, 0.0057199300000000, -0.0004691100000000 ] - [ -0.0056175900000000, 0.0020868400000000, 0.0043764200000000 ] - [ 0.0009303100000000, 0.0015397900000000, 0.0001922900000000 ] - [ -0.0009440700000000, -0.0040497800000000, -0.0025515600000000 ] - [ -0.0004272600000000, -0.0009356400000000, 0.0000737600000000 ] - [ -0.0028399900000000, 0.0076355500000000, 0.0013074000000000 ] - [ 0.0022365500000000, 0.0017405000000000, 0.0010845400000000 ] - [ 0.0001841900000000, -0.0032735900000000, -0.0016945400000000 ] - [ -0.0008603500000000, -0.0016489500000000, -0.0002895000000000 ] - [ 0.0006895000000000, 0.0026498000000000, -0.0052655500000000 ] - [ -0.0009567600000000, 0.0034547800000000, 0.0055133700000000 ] - [ 0.0001018200000000, -0.0028081100000000, 0.0000856000000000 ] - [ 0.0001305500000000, -0.0037290300000000, -0.0007375400000000 ] - [ -0.0060095800000000, -0.0081420500000000, -0.0012124100000000 ] - [ 0.0050603900000000, -0.0058958300000000, 0.0006493700000000 ] - [ -0.0074884800000000, 0.0139900200000000, -0.0015119400000000 ] - [ 0.0007627100000000, 0.0041745700000000, 0.0008246500000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011782400000000, -0.0013937100000000, -0.0015414400000000 ] - [ 0.0003775200000000, -0.0012636000000000, -0.0011205200000000 ] - [ 0.0005951900000000, -0.0005408100000000, 0.0092326900000000 ] - [ -0.0003249000000000, 0.0006358700000000, -0.0022671000000000 ] - [ 0.0028746200000000, -0.0014270100000000, -0.0186850100000000 ] - [ 0.0009436400000000, 0.0008851800000000, 0.0017081400000000 ] - [ -0.0001477600000000, -0.0022744100000000, 0.0016791400000000 ] - [ 0.0010420200000000, -0.0014397600000000, 0.0009583600000000 ] - [ 0.0038538700000000, 0.0004210500000000, -0.0093858200000000 ] - [ -0.0019155700000000, 0.0015638400000000, 0.0014766200000000 ] - [ -0.0002046900000000, -0.0012519900000000, 0.0010516700000000 ] - [ 0.0012570200000000, -0.0011226500000000, 0.0015388000000000 ] - [ -0.0008429700000000, 0.0010645200000000, -0.0023701100000000 ] - [ 0.0092129100000000, -0.0016683900000000, 0.0164055600000000 ] - [ 0.0001452500000000, -0.0009507900000000, -0.0010651000000000 ] - [ -0.0011574600000000, -0.0026940600000000, -0.0007413800000000 ] - [ 0.0012966100000000, -0.0009136700000000, -0.0009265100000000 ] - [ 0.0008667500000000, -0.0006473100000000, 0.0006061500000000 ] - [ 0.0003724100000000, -0.0010915400000000, 0.0000456100000000 ] - [ -0.0000836100000000, -0.0005581300000000, -0.0002721900000000 ] - [ 0.0046394300000000, 0.0077250900000000, 0.0005083300000000 ] - [ 0.0068822700000000, 0.0124230300000000, -0.0014344400000000 ] - [ -0.0023518700000000, -0.0037386900000000, -0.0002280000000000 ] - [ -0.0028679300000000, -0.0047191900000000, 0.0004602200000000 ] - [ -0.0023208200000000, 0.0034609500000000, 0.0004116100000000 ] - [ -0.0010833600000000, 0.0037679400000000, -0.0013098000000000 ] - [ 0.0003113700000000, -0.0020288600000000, -0.0002542100000000 ] - [ 0.0001772000000000, -0.0025617700000000, 0.0001113100000000 ] - [ -0.0063770700000000, -0.0281916100000000, 0.0012100800000000 ] - [ 0.0024430800000000, 0.0009466400000000, -0.0001321800000000 ] - [ -0.0041864300000000, -0.0155036100000000, -0.0000396800000000 ] - [ 0.0018684800000000, 0.0001456700000000, 0.0000337900000000 ] - [ -0.0731466600000000, 0.1175537300000000, 0.0111062600000000 ] - [ 0.0004237300000000, 0.0012623300000000, -0.0001515600000000 ] - [ 0.0013251500000000, -0.0071844400000000, -0.0002741900000000 ] - [ 0.0034561500000000, -0.0048936700000000, -0.0001739400000000 ] - [ -0.0001828600000000, -0.0011825000000000, -0.0001508600000000 ] - [ -0.0003651000000000, -0.0013231000000000, 0.0011799000000000 ] - [ -0.0004159600000000, -0.0011901200000000, 0.0006865600000000 ] - [ 0.0007909900000000, -0.0013380700000000, -0.0015885000000000 ] - [ -0.0017454200000000, 0.0017395800000000, -0.0000348500000000 ] - [ 0.0165776700000000, -0.0219881000000000, -0.0043012900000000 ] - [ 0.0128257500000000, -0.0120459600000000, 0.0018344700000000 ] - [ -0.0021113200000000, -0.0004424600000000, 0.0005780700000000 ] - [ 0.0013857500000000, 0.0043509300000000, -0.0008522100000000 ] - [ 0.0011277900000000, 0.0039297200000000, 0.0001271200000000 ] - [ -0.0007351300000000, -0.0017690100000000, -0.0002667300000000 ] - [ -0.0010130400000000, -0.0017975300000000, 0.0002481800000000 ] - [ -0.0029714900000000, -0.0058368900000000, 0.0010869900000000 ] - [ 0.0164223900000000, -0.0383554200000000, -0.0040657400000000 ] - [ -0.0053041600000000, 0.0083199400000000, 0.0010231500000000 ] - [ 0.0072153300000000, 0.0131090600000000, -0.0025294900000000 ] - [ -0.0000308600000000, 0.0033096600000000, -0.0001588600000000 ] - [ -0.0002981200000000, 0.0038339400000000, 0.0000934700000000 ] - [ 0.0002741600000000, -0.0039115900000000, -0.0053772800000000 ] - [ 0.0001958700000000, -0.0035191400000000, 0.0076367000000000 ] - [ 0.0047418500000000, -0.0027254000000000, 0.0024043900000000 ] - [ -0.0019605200000000, -0.0016684600000000, 0.0020735400000000 ] - [ 0.0004024600000000, 0.0030761100000000, -0.0010968500000000 ] - [ 0.0004553100000000, 0.0015250100000000, 0.0002429300000000 ] - [ 0.0006256500000000, 0.0008651900000000, 0.0005733500000000 ] - [ 0.0001744900000000, 0.0043747000000000, -0.0023426400000000 ] - [ -0.0012206700000000, -0.0012188900000000, 0.0005788100000000 ] - [ 0.0028625400000000, -0.0057847900000000, 0.0011656800000000 ] - [ 0.0046649300000000, -0.0017515200000000, -0.0049387900000000 ] - [ -0.0019112900000000, -0.0012717600000000, -0.0006923200000000 ] - [ -0.0000513900000000, 0.0043005200000000, 0.0020668700000000 ] - [ -0.0005599800000000, 0.0011931300000000, -0.0005693700000000 ] - [ 0.0017301900000000, -0.0080148300000000, -0.0016606900000000 ] - [ -0.0032227400000000, -0.0020018800000000, -0.0015844200000000 ] - [ -0.0011715400000000, 0.0030137000000000, 0.0011779300000000 ] - [ -0.0001400500000000, 0.0013992300000000, -0.0002115800000000 ] - [ -0.0006957400000000, -0.0026582700000000, 0.0052717300000000 ] - [ 0.0009704700000000, -0.0034662900000000, -0.0055139000000000 ] - [ -0.0001066400000000, 0.0028170900000000, -0.0000798500000000 ] - [ -0.0001304400000000, 0.0037308100000000, 0.0007271200000000 ] - [ 0.0060697300000000, 0.0081734800000000, 0.0012199400000000 ] - [ -0.0050885500000000, 0.0059054200000000, -0.0006509500000000 ] - [ 0.0065053200000000, -0.0133523700000000, 0.0013204800000000 ] - [ -0.0007609500000000, -0.0041490700000000, -0.0008213600000000 ]- atom: 33 displacement: [ -0.0057723504201522, 0.0000000000000000, 0.0081657804664936 ] forces: - [ 0.0003081800000000, 0.0002636800000000, -0.0003240900000000 ] - [ -0.0010784600000000, 0.0003338800000000, 0.0011969700000000 ] - [ 0.0027452400000000, -0.0017497000000000, -0.0024562800000000 ] - [ -0.0011036700000000, -0.0004542900000000, 0.0028823200000000 ] - [ -0.0033320900000000, 0.0111074700000000, 0.0192989600000000 ] - [ -0.0007042100000000, -0.0007671600000000, -0.0005354100000000 ] - [ 0.0006513800000000, 0.0000403700000000, -0.0000912600000000 ] - [ 0.0000386800000000, 0.0002939100000000, 0.0000918300000000 ] - [ -0.0043444500000000, 0.0042815600000000, 0.0089204600000000 ] - [ 0.0018814800000000, -0.0006265300000000, -0.0002396600000000 ] - [ 0.0004975800000000, -0.0005456500000000, 0.0007578800000000 ] - [ 0.0002025400000000, 0.0006844700000000, -0.0004550200000000 ] - [ -0.0038456400000000, -0.0000566200000000, 0.0006400500000000 ] - [ 0.0039284200000000, -0.0025568400000000, -0.0083024400000000 ] - [ -0.0008012800000000, 0.0006905900000000, 0.0001099300000000 ] - [ -0.0000276000000000, 0.0014287200000000, -0.0011602500000000 ] - [ -0.0011874200000000, 0.0005873600000000, 0.0022472400000000 ] - [ 0.0012232500000000, -0.0001478500000000, 0.0000031100000000 ] - [ -0.0023363700000000, 0.0008880700000000, 0.0026227600000000 ] - [ 0.0016534600000000, -0.0001213200000000, 0.0003223400000000 ] - [ -0.0066150800000000, -0.0029836900000000, -0.0019387700000000 ] - [ -0.0203727100000000, -0.0026374900000000, 0.0011306500000000 ] - [ -0.0000798700000000, 0.0011071800000000, -0.0001449900000000 ] - [ 0.0001719700000000, 0.0016498700000000, -0.0003220700000000 ] - [ 0.0006660900000000, -0.0015979600000000, 0.0009146500000000 ] - [ -0.0002789100000000, 0.0001828700000000, 0.0036614900000000 ] - [ -0.0007797700000000, 0.0005227200000000, 0.0001629700000000 ] - [ -0.0006112600000000, 0.0003663800000000, 0.0000675500000000 ] - [ 0.0090780500000000, 0.0025598500000000, -0.0054454600000000 ] - [ -0.0017694700000000, -0.0012151700000000, -0.0000433700000000 ] - [ 0.0040397200000000, 0.0031287200000000, -0.0012167300000000 ] - [ -0.0012508500000000, -0.0009329000000000, -0.0000281900000000 ] - [ 0.0628849600000000, -0.0505945800000000, -0.0353470900000000 ] - [ -0.0026741200000000, -0.0002148600000000, -0.0002904300000000 ] - [ 0.0002267700000000, 0.0004057700000000, -0.0003675700000000 ] - [ -0.0023283200000000, 0.0015536700000000, -0.0000314300000000 ] - [ 0.0005322700000000, 0.0002082100000000, 0.0005940900000000 ] - [ 0.0007050500000000, -0.0023484700000000, 0.0017390500000000 ] - [ 0.0001846700000000, -0.0006025100000000, 0.0003465000000000 ] - [ 0.0000276300000000, 0.0005976900000000, 0.0012506400000000 ] - [ 0.0001738500000000, -0.0003950900000000, -0.0005169200000000 ] - [ -0.0133851700000000, 0.0136676700000000, 0.0057992500000000 ] - [ -0.0070049100000000, 0.0064656400000000, -0.0000108800000000 ] - [ 0.0006132900000000, -0.0011081900000000, -0.0008445300000000 ] - [ -0.0028564900000000, -0.0009039100000000, 0.0026608000000000 ] - [ 0.0006688500000000, 0.0000351700000000, -0.0000658600000000 ] - [ -0.0004254600000000, 0.0007889100000000, 0.0003753500000000 ] - [ 0.0005579000000000, 0.0013734200000000, -0.0002619200000000 ] - [ 0.0057484100000000, 0.0034461500000000, 0.0006080100000000 ] - [ -0.0227876400000000, 0.0128877600000000, 0.0179363600000000 ] - [ 0.0034608400000000, -0.0034955300000000, -0.0006271700000000 ] - [ -0.0031366400000000, -0.0020162000000000, 0.0022101000000000 ] - [ -0.0008811200000000, -0.0012186900000000, 0.0003767200000000 ] - [ 0.0014252800000000, 0.0003707600000000, -0.0024939600000000 ] - [ -0.0020061700000000, 0.0015139300000000, 0.0001125400000000 ] - [ 0.0027269000000000, -0.0017537900000000, -0.0106064000000000 ] - [ -0.0040443700000000, 0.0003249200000000, 0.0010477400000000 ] - [ 0.0037640000000000, 0.0002212800000000, -0.0026001600000000 ] - [ 0.0000145400000000, -0.0006523700000000, 0.0009695700000000 ] - [ 0.0009695800000000, -0.0002382500000000, -0.0001694600000000 ] - [ 0.0010660900000000, -0.0000911100000000, -0.0000567000000000 ] - [ -0.0002837800000000, -0.0009644100000000, 0.0015045500000000 ] - [ 0.0025450200000000, -0.0000464400000000, -0.0003183000000000 ] - [ -0.0039327300000000, 0.0002545900000000, 0.0034235700000000 ] - [ 0.0008411600000000, 0.0063725600000000, -0.0049455600000000 ] - [ -0.0000892900000000, 0.0001852700000000, 0.0001218000000000 ] - [ -0.0011311400000000, -0.0026115900000000, -0.0013785100000000 ] - [ -0.0004566500000000, 0.0000451200000000, -0.0001420200000000 ] - [ 0.0000352600000000, 0.0038287300000000, -0.0005304700000000 ] - [ 0.0008888500000000, -0.0000097900000000, 0.0011589700000000 ] - [ -0.0005417200000000, -0.0015511200000000, -0.0005195800000000 ] - [ -0.0005103800000000, -0.0005250800000000, -0.0001429100000000 ] - [ 0.0025606300000000, 0.0003019700000000, -0.0081162300000000 ] - [ -0.0022915300000000, 0.0016908300000000, 0.0000255300000000 ] - [ 0.0005610400000000, -0.0005945300000000, -0.0007043600000000 ] - [ -0.0006213600000000, -0.0013707600000000, -0.0002009600000000 ] - [ -0.0019775000000000, -0.0009248400000000, 0.0007795500000000 ] - [ 0.0040204200000000, -0.0032062000000000, 0.0005467400000000 ] - [ -0.0053217100000000, 0.0024036400000000, 0.0043603200000000 ] - [ 0.0049180100000000, 0.0047701100000000, 0.0010145000000000 ]- atom: 33 displacement: [ 0.0057723504201522, 0.0000000000000000, -0.0081657804664936 ] forces: - [ -0.0010541700000000, -0.0006554000000000, -0.0003625500000000 ] - [ 0.0003317600000000, -0.0007305400000000, -0.0018727600000000 ] - [ -0.0034922200000000, 0.0013523600000000, 0.0018042300000000 ] - [ 0.0003598900000000, 0.0000718900000000, -0.0035723300000000 ] - [ 0.0040962300000000, -0.0116682700000000, -0.0188345200000000 ] - [ 0.0014645200000000, 0.0003747100000000, 0.0012425000000000 ] - [ 0.0000897400000000, -0.0004332800000000, 0.0007811800000000 ] - [ 0.0007124800000000, -0.0006886700000000, 0.0006104000000000 ] - [ 0.0050592900000000, -0.0038331800000000, -0.0081789900000000 ] - [ -0.0011430800000000, 0.0010207200000000, 0.0009344200000000 ] - [ 0.0002547600000000, 0.0009208700000000, -0.0000736600000000 ] - [ 0.0005427300000000, -0.0002918300000000, 0.0011469900000000 ] - [ 0.0030679700000000, 0.0004485200000000, -0.0013712400000000 ] - [ -0.0047008500000000, 0.0029961300000000, 0.0075769200000000 ] - [ 0.0000499300000000, -0.0002988000000000, -0.0008195900000000 ] - [ -0.0007185000000000, -0.0010426800000000, 0.0004820100000000 ] - [ 0.0022297100000000, -0.0004349700000000, -0.0021636000000000 ] - [ -0.0001794700000000, 0.0003214400000000, 0.0000727000000000 ] - [ 0.0033824900000000, -0.0007051800000000, -0.0025473900000000 ] - [ -0.0006211700000000, 0.0002948200000000, -0.0002471300000000 ] - [ 0.0055832600000000, 0.0031623900000000, 0.0018538100000000 ] - [ 0.0195282400000000, 0.0028350200000000, -0.0011723500000000 ] - [ -0.0009612700000000, -0.0009446200000000, 0.0000698600000000 ] - [ -0.0012056400000000, -0.0014670800000000, 0.0002465500000000 ] - [ -0.0017212700000000, 0.0014366500000000, -0.0009888200000000 ] - [ -0.0007534800000000, -0.0003286100000000, -0.0037125800000000 ] - [ -0.0002692200000000, -0.0006902200000000, -0.0002358300000000 ] - [ -0.0004191500000000, -0.0005481200000000, -0.0001469900000000 ] - [ -0.0080354600000000, -0.0026359400000000, 0.0055041700000000 ] - [ 0.0028127800000000, 0.0010463100000000, 0.0001152400000000 ] - [ -0.0030215500000000, -0.0033667300000000, 0.0012927400000000 ] - [ 0.0022976000000000, 0.0007687400000000, 0.0001063100000000 ] - [ -0.0637158800000000, 0.0507365800000000, 0.0350616900000000 ] - [ 0.0025466600000000, -0.0008538800000000, 0.0000744300000000 ] - [ -0.0003805000000000, -0.0014593000000000, 0.0001567400000000 ] - [ 0.0021862300000000, -0.0026228300000000, -0.0001899500000000 ] - [ -0.0004060100000000, -0.0012817300000000, -0.0003821300000000 ] - [ -0.0005502200000000, 0.0012637700000000, -0.0015128400000000 ] - [ -0.0000446000000000, -0.0004539900000000, -0.0001334900000000 ] - [ 0.0001294600000000, -0.0016528900000000, -0.0010411700000000 ] - [ -0.0000339500000000, 0.0014648500000000, 0.0007264100000000 ] - [ 0.0135471800000000, -0.0125486300000000, -0.0056683500000000 ] - [ 0.0071979700000000, -0.0054513500000000, 0.0002422200000000 ] - [ -0.0004708800000000, 0.0021675800000000, 0.0010638600000000 ] - [ 0.0027213300000000, 0.0019827700000000, -0.0028683400000000 ] - [ -0.0008158400000000, 0.0010216500000000, -0.0001459600000000 ] - [ 0.0002797100000000, 0.0002669400000000, -0.0005865200000000 ] - [ -0.0006948200000000, -0.0003044000000000, 0.0000429900000000 ] - [ -0.0057501600000000, -0.0034459500000000, -0.0005883800000000 ] - [ 0.0234693200000000, -0.0141098300000000, -0.0176628900000000 ] - [ -0.0034849400000000, 0.0035308600000000, 0.0006402500000000 ] - [ 0.0031734700000000, 0.0020357200000000, -0.0022356500000000 ] - [ 0.0008892300000000, 0.0012056800000000, -0.0003847700000000 ] - [ -0.0014308300000000, -0.0003404700000000, 0.0024834100000000 ] - [ 0.0020226300000000, -0.0015325300000000, -0.0001415700000000 ] - [ -0.0027511100000000, 0.0017151100000000, 0.0105569800000000 ] - [ 0.0050280400000000, -0.0000824600000000, -0.0005693200000000 ] - [ -0.0027610100000000, 0.0000563100000000, 0.0030987100000000 ] - [ 0.0009932800000000, 0.0009309100000000, -0.0004692500000000 ] - [ 0.0000193400000000, 0.0005040600000000, 0.0006677600000000 ] - [ -0.0000580800000000, -0.0001792000000000, 0.0005683400000000 ] - [ 0.0012834200000000, 0.0006905600000000, -0.0009807100000000 ] - [ -0.0015296400000000, -0.0002287500000000, 0.0008366600000000 ] - [ 0.0049537700000000, -0.0004929100000000, -0.0028564300000000 ] - [ -0.0017702900000000, -0.0060834900000000, 0.0043397500000000 ] - [ -0.0009180700000000, 0.0000698000000000, -0.0006360600000000 ] - [ 0.0001285800000000, 0.0028743700000000, 0.0008545900000000 ] - [ -0.0005456200000000, 0.0002255900000000, -0.0003638500000000 ] - [ -0.0012165100000000, -0.0042417300000000, 0.0002503300000000 ] - [ -0.0018748500000000, -0.0002424900000000, -0.0016692600000000 ] - [ -0.0004730100000000, 0.0012843100000000, 0.0000223000000000 ] - [ -0.0004968200000000, 0.0002701400000000, -0.0003566700000000 ] - [ -0.0025453600000000, -0.0002986500000000, 0.0081469100000000 ] - [ 0.0022604400000000, -0.0016827300000000, -0.0000148400000000 ] - [ -0.0005532600000000, 0.0005893200000000, 0.0007089900000000 ] - [ 0.0006150900000000, 0.0013702900000000, 0.0001987600000000 ] - [ 0.0019580700000000, 0.0009221600000000, -0.0007728200000000 ] - [ -0.0040125700000000, 0.0032075800000000, -0.0005522400000000 ] - [ 0.0052459300000000, -0.0022865900000000, -0.0044668000000000 ] - [ -0.0049311600000000, -0.0047965800000000, -0.0010315200000000 ]- atom: 49 displacement: [ 0.0099999881357280, 0.0000000000000000, 0.0000154040676181 ] forces: - [ -0.0025670500000000, 0.0025578200000000, 0.0082283300000000 ] - [ -0.0011551300000000, -0.0033886500000000, -0.0099292500000000 ] - [ -0.0023948800000000, -0.0027601700000000, 0.0087992000000000 ] - [ -0.0009597600000000, 0.0023596200000000, -0.0088943500000000 ] - [ -0.0045016800000000, -0.0002919400000000, -0.0029511300000000 ] - [ 0.0214916700000000, -0.0001927100000000, 0.0075974400000000 ] - [ -0.0010700500000000, -0.0001873600000000, 0.0003816500000000 ] - [ 0.0017766800000000, 0.0000856000000000, -0.0002829000000000 ] - [ -0.0003938300000000, -0.0030050600000000, -0.0092024500000000 ] - [ -0.0018071600000000, 0.0029381300000000, 0.0089425100000000 ] - [ -0.0001966500000000, 0.0027627300000000, -0.0081693400000000 ] - [ -0.0016377500000000, -0.0023521200000000, 0.0095200500000000 ] - [ 0.0204007100000000, 0.0002156100000000, 0.0062990200000000 ] - [ -0.0052493000000000, 0.0001040400000000, -0.0036701200000000 ] - [ 0.0010243700000000, 0.0004811100000000, -0.0010031200000000 ] - [ -0.0018269700000000, 0.0002072500000000, -0.0003522300000000 ] - [ -0.0011356400000000, 0.0004564400000000, -0.0030061000000000 ] - [ 0.0020817100000000, -0.0003200700000000, 0.0037066300000000 ] - [ 0.0008885800000000, 0.0000446600000000, -0.0006260900000000 ] - [ 0.0004941000000000, 0.0005692300000000, 0.0011972100000000 ] - [ 0.0374981100000000, 0.0162779000000000, -0.0072858100000000 ] - [ -0.0114618000000000, -0.0024571300000000, -0.0004528400000000 ] - [ 0.0042716600000000, 0.0067489500000000, -0.0001452500000000 ] - [ -0.0079217900000000, -0.0063282500000000, -0.0009086200000000 ] - [ 0.0010146500000000, -0.0004781000000000, 0.0036449300000000 ] - [ -0.0021991500000000, 0.0002922700000000, -0.0030780600000000 ] - [ -0.0005709700000000, 0.0004161600000000, 0.0011338800000000 ] - [ -0.0001778500000000, -0.0001035800000000, -0.0007015100000000 ] - [ -0.0104081700000000, -0.0025931600000000, -0.0003846900000000 ] - [ 0.0364113600000000, 0.0137515700000000, -0.0066443900000000 ] - [ -0.0068684200000000, -0.0064846200000000, -0.0008389000000000 ] - [ 0.0053133800000000, 0.0065917900000000, -0.0000760300000000 ] - [ -0.0107268300000000, 0.0024039600000000, -0.0006114600000000 ] - [ 0.0300712400000000, -0.0147349800000000, -0.0064772400000000 ] - [ -0.0072627800000000, 0.0047687800000000, -0.0009505300000000 ] - [ 0.0054903300000000, -0.0077860000000000, -0.0000472800000000 ] - [ 0.0017656000000000, -0.0003315000000000, 0.0046622000000000 ] - [ -0.0017191100000000, -0.0002730900000000, -0.0036116600000000 ] - [ -0.0001594800000000, -0.0008464700000000, 0.0017076800000000 ] - [ 0.0000272900000000, -0.0005822100000000, -0.0009952800000000 ] - [ 0.0314360100000000, -0.0155293100000000, -0.0066442500000000 ] - [ -0.0106006600000000, 0.0035158100000000, -0.0003832900000000 ] - [ 0.0056235200000000, -0.0066921700000000, 0.0001786100000000 ] - [ -0.0071279400000000, 0.0058468100000000, -0.0007233700000000 ] - [ -0.0018317800000000, 0.0008070800000000, -0.0038326200000000 ] - [ 0.0016607400000000, 0.0007594600000000, 0.0044272900000000 ] - [ -0.0000843500000000, 0.0005180400000000, -0.0012167000000000 ] - [ -0.0002717000000000, 0.0002480600000000, 0.0014779600000000 ] - [ -0.2364429100000000, -0.0026975300000000, 0.0047831000000000 ] - [ 0.0221537100000000, -0.0008976200000000, 0.0012468900000000 ] - [ -0.0155287700000000, 0.0006507400000000, 0.0044717900000000 ] - [ 0.0119546600000000, -0.0000152100000000, -0.0018038500000000 ] - [ -0.0013575300000000, -0.0002010500000000, -0.0139829100000000 ] - [ 0.0020967500000000, 0.0002568400000000, 0.0117469900000000 ] - [ -0.0013602800000000, -0.0002016100000000, -0.0139764100000000 ] - [ 0.0020993900000000, 0.0002746600000000, 0.0117489000000000 ] - [ 0.0171534100000000, -0.0015129500000000, -0.0203273600000000 ] - [ 0.0169768600000000, -0.0002719300000000, 0.0164760000000000 ] - [ 0.0009043900000000, 0.0002376500000000, -0.0013027600000000 ] - [ 0.0002022800000000, 0.0000926400000000, 0.0016063500000000 ] - [ -0.0126729700000000, -0.0009132900000000, -0.0014532800000000 ] - [ 0.0032006100000000, 0.0002080000000000, 0.0004253000000000 ] - [ -0.0113575700000000, -0.0001562000000000, -0.0020048400000000 ] - [ 0.0032442900000000, -0.0002303600000000, 0.0006323300000000 ] - [ 0.0021905300000000, 0.0004870700000000, -0.0000913500000000 ] - [ -0.0136837200000000, -0.0006562300000000, -0.0019512600000000 ] - [ 0.0022350000000000, 0.0000332300000000, 0.0001139100000000 ] - [ -0.0123723600000000, 0.0001198100000000, -0.0025112100000000 ] - [ 0.0161797600000000, -0.0005399900000000, 0.0161302800000000 ] - [ 0.0159534300000000, -0.0017750900000000, -0.0206082700000000 ] - [ -0.0008150700000000, -0.0001815200000000, 0.0010942600000000 ] - [ -0.0000998400000000, -0.0000323900000000, -0.0018147300000000 ] - [ -0.0023808300000000, 0.0002600800000000, 0.0078890800000000 ] - [ -0.0023831700000000, 0.0002609100000000, 0.0079466400000000 ] - [ 0.0004133100000000, -0.0002456800000000, -0.0004293300000000 ] - [ 0.0004147600000000, -0.0002462400000000, -0.0004144400000000 ] - [ 0.0218488700000000, -0.0207623700000000, 0.0045017500000000 ] - [ 0.0224543600000000, 0.0256374400000000, 0.0047720600000000 ] - [ 0.0224861900000000, 0.0257147400000000, 0.0047774100000000 ] - [ 0.0218393500000000, -0.0207067800000000, 0.0045012200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0024411600000000, -0.0011706300000000, -0.0056526000000000 ] - [ -0.0036984400000000, -0.0016975000000000, -0.0066638200000000 ] - [ -0.0026954600000000, -0.0018123200000000, 0.0040959700000000 ] - [ 0.0030357000000000, -0.0023547900000000, 0.0064085600000000 ] - [ 0.0004949300000000, 0.0021998200000000, 0.0005955700000000 ] - [ 0.0005448700000000, 0.0190816300000000, -0.0000962200000000 ] - [ 0.0003510900000000, -0.0026099200000000, 0.0003606800000000 ] - [ 0.0002774700000000, -0.0053608900000000, 0.0006515400000000 ] - [ -0.0029546400000000, -0.0012989800000000, -0.0059522100000000 ] - [ 0.0032018800000000, -0.0007692600000000, -0.0049384400000000 ] - [ 0.0037735100000000, -0.0019660800000000, 0.0071185700000000 ] - [ -0.0019335200000000, -0.0014268200000000, 0.0048041700000000 ] - [ -0.0004678000000000, 0.0195370500000000, -0.0017757300000000 ] - [ -0.0002662600000000, 0.0025918700000000, -0.0000852500000000 ] - [ -0.0004766600000000, -0.0049695200000000, -0.0000722200000000 ] - [ -0.0004012200000000, -0.0022177600000000, -0.0003512000000000 ] - [ -0.0005887200000000, 0.0031812500000000, 0.0008580600000000 ] - [ 0.0000637900000000, 0.0035897200000000, -0.0023030600000000 ] - [ 0.0016481700000000, -0.0029327200000000, -0.0006118600000000 ] - [ 0.0007682000000000, -0.0038411100000000, 0.0012466800000000 ] - [ 0.0177088900000000, 0.0338477500000000, -0.0060999700000000 ] - [ 0.0066514700000000, 0.0065549800000000, 0.0006263200000000 ] - [ -0.0041161100000000, -0.0125779400000000, 0.0002302900000000 ] - [ -0.0066118200000000, -0.0081515600000000, -0.0008024000000000 ] - [ -0.0009859700000000, 0.0034467300000000, -0.0023726600000000 ] - [ -0.0016359100000000, 0.0030272900000000, 0.0007869600000000 ] - [ -0.0002725400000000, -0.0040076200000000, 0.0011618500000000 ] - [ 0.0005993100000000, -0.0031013700000000, -0.0006881800000000 ] - [ 0.0077107100000000, 0.0063843400000000, 0.0007010300000000 ] - [ 0.0167180400000000, 0.0323409400000000, -0.0056162000000000 ] - [ -0.0055766800000000, -0.0083318700000000, -0.0007262100000000 ] - [ -0.0030595900000000, -0.0127644200000000, 0.0003076300000000 ] - [ -0.0067507400000000, 0.0052831100000000, -0.0006215000000000 ] - [ -0.0154399000000000, 0.0379203600000000, 0.0067041300000000 ] - [ 0.0071122900000000, -0.0088457100000000, 0.0006668500000000 ] - [ 0.0030973600000000, -0.0136493800000000, -0.0003578100000000 ] - [ 0.0001912100000000, 0.0029839600000000, 0.0023207900000000 ] - [ 0.0015327400000000, 0.0033721200000000, -0.0007148500000000 ] - [ -0.0004691400000000, -0.0043806900000000, -0.0007111200000000 ] - [ -0.0013913600000000, -0.0038599600000000, 0.0005648100000000 ] - [ -0.0129255400000000, 0.0368072100000000, 0.0063348700000000 ] - [ -0.0066254400000000, 0.0063517700000000, -0.0004045300000000 ] - [ 0.0032170500000000, -0.0125833800000000, -0.0001418800000000 ] - [ 0.0072438200000000, -0.0077723300000000, 0.0008855400000000 ] - [ 0.0014038100000000, 0.0044625900000000, -0.0009368200000000 ] - [ 0.0000589200000000, 0.0040851500000000, 0.0021002900000000 ] - [ -0.0015223700000000, -0.0027850800000000, 0.0003473500000000 ] - [ -0.0006026900000000, -0.0033056600000000, -0.0009248300000000 ] - [ -0.0026868800000000, -0.2374621400000000, 0.0058916700000000 ] - [ -0.0008966000000000, -0.0176393800000000, -0.0001635800000000 ] - [ 0.0006577100000000, 0.0259556800000000, -0.0007139300000000 ] - [ -0.0000146800000000, 0.0147128600000000, 0.0001005300000000 ] - [ 0.0002052000000000, 0.0006436200000000, 0.0004868800000000 ] - [ -0.0002630400000000, -0.0005418400000000, -0.0003278200000000 ] - [ 0.0002041900000000, 0.0006059300000000, 0.0004829600000000 ] - [ -0.0002647900000000, -0.0005638200000000, -0.0003307600000000 ] - [ 0.0002375300000000, -0.0159023800000000, 0.0000470700000000 ] - [ 0.0007499500000000, -0.0103224500000000, 0.0009203200000000 ] - [ 0.0003342900000000, 0.0050810700000000, 0.0002871800000000 ] - [ 0.0003643800000000, 0.0049292300000000, 0.0001938700000000 ] - [ -0.0002313400000000, 0.0171930300000000, -0.0190520700000000 ] - [ 0.0007164700000000, -0.0002088100000000, 0.0001504100000000 ] - [ 0.0031350900000000, 0.0158257100000000, 0.0175206100000000 ] - [ 0.0001603600000000, 0.0001511600000000, 0.0002563900000000 ] - [ -0.0002754600000000, 0.0000451600000000, -0.0003524300000000 ] - [ -0.0012227100000000, 0.0176738800000000, -0.0197845000000000 ] - [ -0.0008318800000000, 0.0004156300000000, -0.0002473500000000 ] - [ 0.0021263900000000, 0.0159133200000000, 0.0168315200000000 ] - [ -0.0002479700000000, -0.0105832800000000, 0.0003994000000000 ] - [ -0.0007391800000000, -0.0161611900000000, -0.0004522400000000 ] - [ -0.0006235800000000, 0.0046672200000000, -0.0003073000000000 ] - [ -0.0006655400000000, 0.0048231800000000, -0.0002113700000000 ] - [ 0.0001416700000000, -0.0072887900000000, -0.0008785300000000 ] - [ 0.0001347200000000, -0.0072879100000000, -0.0008229100000000 ] - [ -0.0000031200000000, 0.0071910200000000, 0.0002335500000000 ] - [ -0.0000053800000000, 0.0071904900000000, 0.0002293700000000 ] - [ -0.0263425000000000, 0.0209446000000000, -0.0041539600000000 ] - [ 0.0220700000000000, 0.0212508200000000, 0.0038342700000000 ] - [ 0.0221217200000000, 0.0212610000000000, 0.0038348400000000 ] - [ -0.0264228800000000, 0.0209830700000000, -0.0041590400000000 ]- atom: 49 displacement: [ -0.0057723504201522, 0.0000000000000000, 0.0081657804664936 ] forces: - [ 0.0026334300000000, -0.0023535400000000, -0.0073309100000000 ] - [ -0.0027010400000000, 0.0002220500000000, 0.0046858700000000 ] - [ 0.0024965200000000, 0.0017179900000000, -0.0074764600000000 ] - [ -0.0030499600000000, -0.0005255600000000, 0.0040690100000000 ] - [ 0.0055361700000000, -0.0002255800000000, -0.0070195600000000 ] - [ -0.0028039900000000, -0.0009204100000000, 0.0338993800000000 ] - [ 0.0014365400000000, -0.0001780400000000, 0.0000483100000000 ] - [ -0.0008299700000000, -0.0005177400000000, 0.0021888200000000 ] - [ -0.0019390100000000, 0.0006277600000000, 0.0054016700000000 ] - [ 0.0033994700000000, -0.0019795200000000, -0.0066195700000000 ] - [ -0.0022881000000000, -0.0001437500000000, 0.0047849400000000 ] - [ 0.0032599900000000, 0.0021294200000000, -0.0067633200000000 ] - [ -0.0027137900000000, -0.0005903400000000, 0.0356061000000000 ] - [ 0.0048034900000000, 0.0001690500000000, -0.0077115300000000 ] - [ -0.0015858500000000, -0.0001242600000000, 0.0014749900000000 ] - [ 0.0006826900000000, 0.0002151700000000, -0.0006678200000000 ] - [ -0.0053304900000000, 0.0046817800000000, -0.0030092600000000 ] - [ 0.0077001400000000, -0.0061723000000000, -0.0065092900000000 ] - [ -0.0010580400000000, 0.0002281600000000, -0.0000719500000000 ] - [ 0.0026983200000000, -0.0000310800000000, -0.0022178400000000 ] - [ -0.0242349900000000, -0.0111598600000000, 0.0200413300000000 ] - [ 0.0059888500000000, 0.0025662200000000, 0.0012472200000000 ] - [ -0.0039107200000000, -0.0053861200000000, 0.0012919100000000 ] - [ 0.0047152600000000, 0.0046301600000000, 0.0006210100000000 ] - [ 0.0066434100000000, -0.0063480800000000, -0.0065946400000000 ] - [ -0.0063723200000000, 0.0045231400000000, -0.0030773700000000 ] - [ 0.0016352000000000, -0.0001850300000000, -0.0022853300000000 ] - [ -0.0021040600000000, 0.0000616700000000, -0.0001487100000000 ] - [ 0.0070480400000000, 0.0024098700000000, 0.0013111600000000 ] - [ -0.0241208800000000, -0.0123848700000000, 0.0200486100000000 ] - [ 0.0057623600000000, 0.0044635900000000, 0.0006973400000000 ] - [ -0.0028669400000000, -0.0055499300000000, 0.0013684300000000 ] - [ 0.0062878100000000, -0.0031512900000000, 0.0009035400000000 ] - [ -0.0203810500000000, 0.0116866400000000, 0.0198291800000000 ] - [ 0.0051147500000000, -0.0044379500000000, 0.0004628800000000 ] - [ -0.0038040800000000, 0.0057057200000000, 0.0017042600000000 ] - [ 0.0073886300000000, 0.0055812800000000, -0.0072348000000000 ] - [ -0.0058041000000000, -0.0050833900000000, -0.0024855200000000 ] - [ 0.0019741200000000, -0.0002961600000000, -0.0020319300000000 ] - [ -0.0010876700000000, -0.0006502200000000, 0.0003019100000000 ] - [ -0.0196937000000000, 0.0119106900000000, 0.0201475200000000 ] - [ 0.0064061300000000, -0.0020587700000000, 0.0011366600000000 ] - [ -0.0036719300000000, 0.0067902900000000, 0.0019223500000000 ] - [ 0.0052506800000000, -0.0033636400000000, 0.0006833000000000 ] - [ -0.0059408600000000, -0.0039957400000000, -0.0027128600000000 ] - [ 0.0072678700000000, 0.0066514800000000, -0.0074432800000000 ] - [ -0.0012198400000000, 0.0004297300000000, 0.0000822000000000 ] - [ 0.0018588000000000, 0.0007963800000000, -0.0022586400000000 ] - [ 0.1406474800000000, 0.0063759100000000, -0.1950941400000000 ] - [ -0.0117768600000000, 0.0003836900000000, 0.0048448400000000 ] - [ 0.0126259800000000, -0.0009606400000000, -0.0071804300000000 ] - [ -0.0083763900000000, 0.0000914900000000, 0.0016453200000000 ] - [ -0.0106547600000000, -0.0002948400000000, 0.0138159000000000 ] - [ 0.0083879800000000, 0.0001226700000000, -0.0042855000000000 ] - [ -0.0106558800000000, -0.0002643400000000, 0.0138172500000000 ] - [ 0.0083890500000000, 0.0001097100000000, -0.0042880200000000 ] - [ -0.0252713000000000, 0.0017243800000000, 0.0172576000000000 ] - [ 0.0091417300000000, 0.0009212400000000, -0.0076985300000000 ] - [ -0.0003276700000000, 0.0000045100000000, 0.0014627300000000 ] - [ 0.0011009400000000, 0.0001090300000000, -0.0008042200000000 ] - [ 0.0080413400000000, -0.0164798100000000, 0.0038786200000000 ] - [ -0.0011452500000000, 0.0004697300000000, 0.0011773800000000 ] - [ 0.0079957900000000, 0.0137467300000000, 0.0034729500000000 ] - [ -0.0013042800000000, -0.0007882000000000, 0.0010855600000000 ] - [ -0.0021394000000000, 0.0007391700000000, 0.0006680800000000 ] - [ 0.0069969500000000, -0.0161194500000000, 0.0033539200000000 ] - [ -0.0022972300000000, -0.0005248500000000, 0.0005740700000000 ] - [ 0.0069538300000000, 0.0139440300000000, 0.0029563700000000 ] - [ 0.0081439000000000, 0.0006560200000000, -0.0081954500000000 ] - [ -0.0266214900000000, 0.0014742900000000, 0.0169766900000000 ] - [ 0.0000957000000000, -0.0001592700000000, -0.0013063800000000 ] - [ -0.0013293100000000, -0.0002602300000000, 0.0009508000000000 ] - [ -0.0036306600000000, 0.0003942400000000, 0.0333435500000000 ] - [ -0.0036732200000000, 0.0003966500000000, 0.0332973600000000 ] - [ -0.0000743600000000, 0.0000065500000000, 0.0011648000000000 ] - [ -0.0000865200000000, 0.0000060200000000, 0.0011692000000000 ] - [ -0.0168396400000000, 0.0150440600000000, -0.0055181400000000 ] - [ -0.0169827400000000, -0.0181688200000000, -0.0056568100000000 ] - [ -0.0169738700000000, -0.0181445400000000, -0.0056349600000000 ] - [ -0.0168351500000000, 0.0150597800000000, -0.0055397400000000 ]- atom: 57 displacement: [ 0.0099999881357280, 0.0000000000000000, 0.0000154040676181 ] forces: - [ 0.0043643700000000, 0.0012336300000000, 0.0010354600000000 ] - [ -0.0016614600000000, -0.0002539800000000, -0.0006558600000000 ] - [ 0.0036993200000000, -0.0012054400000000, 0.0008034200000000 ] - [ -0.0017104900000000, -0.0001325500000000, -0.0006874400000000 ] - [ 0.0110591200000000, -0.0001148100000000, -0.0030313200000000 ] - [ -0.0084767900000000, 0.0001058000000000, 0.0025164000000000 ] - [ 0.0004969400000000, -0.0000516700000000, 0.0003333000000000 ] - [ 0.0002567200000000, -0.0003134100000000, 0.0003555300000000 ] - [ 0.0007370500000000, 0.0002498100000000, 0.0008724700000000 ] - [ 0.0008819000000000, 0.0004416600000000, -0.0004847000000000 ] - [ 0.0007596600000000, 0.0001919900000000, 0.0005221500000000 ] - [ 0.0010532200000000, 0.0001227900000000, -0.0000472500000000 ] - [ -0.0009219100000000, 0.0001619200000000, 0.0075723300000000 ] - [ -0.0019951400000000, 0.0002122900000000, -0.0082309100000000 ] - [ -0.0003067900000000, 0.0002354300000000, 0.0001393200000000 ] - [ -0.0004011800000000, 0.0001824200000000, -0.0007598000000000 ] - [ -0.0020113200000000, 0.0017625400000000, 0.0008098500000000 ] - [ 0.0074152600000000, -0.0042137900000000, -0.0022013800000000 ] - [ -0.0001322900000000, -0.0000759500000000, 0.0005061700000000 ] - [ 0.0014404500000000, 0.0008832900000000, -0.0002946100000000 ] - [ 0.0039164700000000, 0.0006190200000000, 0.0006064100000000 ] - [ -0.0048729800000000, -0.0024105400000000, -0.0010921100000000 ] - [ 0.0002611600000000, -0.0001458500000000, 0.0001717000000000 ] - [ -0.0010098700000000, 0.0003377200000000, -0.0003034600000000 ] - [ 0.0027633700000000, -0.0052748000000000, 0.0037650500000000 ] - [ -0.0024406900000000, 0.0013946000000000, -0.0009563500000000 ] - [ 0.0002916500000000, -0.0000453900000000, 0.0001629000000000 ] - [ -0.0009231900000000, 0.0000548300000000, -0.0003289200000000 ] - [ 0.0014056600000000, 0.0038702100000000, -0.0058626300000000 ] - [ -0.0029577700000000, -0.0024302400000000, 0.0016831700000000 ] - [ 0.0013892800000000, 0.0002231200000000, 0.0000345100000000 ] - [ -0.0000346700000000, -0.0001668100000000, 0.0001442300000000 ] - [ 0.0006821400000000, -0.0048219100000000, -0.0051657600000000 ] - [ -0.0032662000000000, 0.0019257600000000, 0.0016283600000000 ] - [ 0.0006123600000000, -0.0004289500000000, -0.0002200100000000 ] - [ -0.0006724600000000, -0.0004887500000000, 0.0000565100000000 ] - [ 0.0038159800000000, 0.0046021200000000, 0.0043070900000000 ] - [ -0.0018510600000000, -0.0019488400000000, -0.0007369100000000 ] - [ 0.0011108400000000, -0.0000712600000000, 0.0000532300000000 ] - [ -0.0002474400000000, -0.0005995500000000, -0.0000606000000000 ] - [ 0.0029449300000000, -0.0017786600000000, 0.0030376200000000 ] - [ -0.0041179200000000, 0.0032750000000000, -0.0011544700000000 ] - [ 0.0006327600000000, 0.0011998400000000, 0.0004526400000000 ] - [ -0.0004762600000000, 0.0001693200000000, -0.0002926800000000 ] - [ -0.0026895200000000, -0.0011910600000000, 0.0005495500000000 ] - [ 0.0078657500000000, 0.0029145100000000, 0.0000136200000000 ] - [ -0.0005925100000000, 0.0006712100000000, 0.0002143800000000 ] - [ 0.0011385200000000, 0.0002071900000000, -0.0002143100000000 ] - [ 0.0165070100000000, -0.0002529500000000, -0.0199397200000000 ] - [ 0.0166459800000000, 0.0002431900000000, 0.0224020900000000 ] - [ 0.0004005900000000, -0.0001580200000000, -0.0007335000000000 ] - [ -0.0003086400000000, -0.0001206600000000, 0.0005200000000000 ] - [ -0.0132038000000000, 0.0007897900000000, -0.0000545700000000 ] - [ 0.0027097600000000, -0.0002265600000000, -0.0001150000000000 ] - [ -0.0118954100000000, -0.0026980700000000, 0.0008073900000000 ] - [ 0.0027431600000000, 0.0003482500000000, -0.0002743500000000 ] - [ -0.0625581000000000, 0.0036665700000000, -0.0006502900000000 ] - [ 0.0050451400000000, 0.0000800700000000, 0.0002729600000000 ] - [ -0.0000882800000000, -0.0000285800000000, 0.0002570400000000 ] - [ 0.0010261400000000, 0.0001025600000000, 0.0002496300000000 ] - [ 0.0012520000000000, 0.0003327600000000, -0.0016636300000000 ] - [ 0.0012503200000000, -0.0007821800000000, 0.0021131400000000 ] - [ 0.0010582100000000, -0.0005792400000000, -0.0014712400000000 ] - [ 0.0011112000000000, 0.0004962700000000, 0.0019209100000000 ] - [ 0.0022587200000000, 0.0054690300000000, -0.0007928200000000 ] - [ 0.0028805900000000, -0.0052187900000000, 0.0001924800000000 ] - [ 0.0022473100000000, -0.0048948900000000, -0.0007049200000000 ] - [ 0.0028786600000000, 0.0054908600000000, 0.0001789000000000 ] - [ -0.0033284700000000, 0.0001647100000000, 0.0000767500000000 ] - [ -0.0009225800000000, 0.0001469200000000, -0.0002901100000000 ] - [ -0.0007787300000000, -0.0001707100000000, -0.0003208400000000 ] - [ -0.0002544500000000, -0.0002134100000000, -0.0001771200000000 ] - [ 0.0131455000000000, 0.0004518600000000, -0.0166946100000000 ] - [ 0.0129955100000000, -0.0002114300000000, 0.0151363700000000 ] - [ -0.0001111500000000, -0.0001222300000000, -0.0007181800000000 ] - [ 0.0002751300000000, -0.0000981400000000, 0.0008745000000000 ] - [ -0.0086202800000000, -0.0003731300000000, -0.0000635100000000 ] - [ 0.0031205300000000, -0.0001120900000000, 0.0003322800000000 ] - [ -0.0077726700000000, -0.0008714800000000, -0.0007022000000000 ] - [ 0.0030661600000000, 0.0002659400000000, 0.0004662500000000 ]- atom: 57 displacement: [ -0.0099999881357280, 0.0000000000000000, -0.0000154040676181 ] forces: - [ -0.0050925500000000, -0.0016730300000000, -0.0017597000000000 ] - [ 0.0009072900000000, -0.0001353600000000, -0.0000539800000000 ] - [ -0.0044282400000000, 0.0008568900000000, -0.0015131300000000 ] - [ 0.0009567600000000, -0.0002650100000000, -0.0000355500000000 ] - [ -0.0092986900000000, -0.0002386000000000, 0.0038416500000000 ] - [ 0.0092842300000000, -0.0005041700000000, -0.0018327100000000 ] - [ 0.0002610900000000, -0.0003434100000000, 0.0003799000000000 ] - [ 0.0004859500000000, -0.0000819500000000, 0.0003404700000000 ] - [ 0.0000196800000000, 0.0001427500000000, -0.0001321800000000 ] - [ -0.0001261700000000, -0.0000427700000000, 0.0011691700000000 ] - [ -0.0000078400000000, 0.0002072300000000, 0.0002013800000000 ] - [ -0.0002988300000000, 0.0002706900000000, 0.0007370300000000 ] - [ 0.0001684900000000, 0.0002324900000000, -0.0082480900000000 ] - [ 0.0012296000000000, 0.0001855700000000, 0.0074767900000000 ] - [ -0.0004409600000000, 0.0001583300000000, -0.0008392100000000 ] - [ -0.0003489200000000, 0.0002102800000000, 0.0000462900000000 ] - [ 0.0030421200000000, -0.0015819900000000, -0.0007331500000000 ] - [ -0.0064884600000000, 0.0042275400000000, 0.0021164900000000 ] - [ 0.0011938300000000, 0.0002177600000000, -0.0004378400000000 ] - [ -0.0004047100000000, -0.0007085400000000, 0.0003664000000000 ] - [ -0.0051408900000000, -0.0003739600000000, -0.0004980200000000 ] - [ 0.0037919600000000, 0.0025498300000000, 0.0010201700000000 ] - [ -0.0013042000000000, 0.0003117100000000, -0.0002386100000000 ] - [ -0.0000420800000000, -0.0001770200000000, 0.0002299900000000 ] - [ -0.0037540100000000, 0.0050984000000000, -0.0038363500000000 ] - [ 0.0013858500000000, -0.0015591100000000, 0.0008873700000000 ] - [ -0.0013321700000000, -0.0001241900000000, -0.0002374500000000 ] - [ -0.0001329700000000, -0.0002120400000000, 0.0002596500000000 ] - [ -0.0002768500000000, -0.0039832400000000, 0.0058960200000000 ] - [ 0.0039978000000000, 0.0022705900000000, -0.0016231700000000 ] - [ -0.0003391900000000, -0.0003872600000000, 0.0000368100000000 ] - [ 0.0010682000000000, -0.0000091700000000, -0.0000719800000000 ] - [ -0.0007597600000000, 0.0036996900000000, 0.0049095500000000 ] - [ 0.0031283800000000, -0.0030028600000000, -0.0018579300000000 ] - [ -0.0007420600000000, -0.0006467100000000, -0.0000003000000000 ] - [ 0.0005297700000000, -0.0005785000000000, -0.0002778500000000 ] - [ -0.0036139000000000, -0.0056799900000000, -0.0041041700000000 ] - [ 0.0019809400000000, 0.0008807000000000, 0.0009613000000000 ] - [ -0.0009637100000000, -0.0009909900000000, 0.0001586200000000 ] - [ 0.0003692900000000, -0.0004843900000000, 0.0002811700000000 ] - [ -0.0029861300000000, 0.0028006200000000, -0.0026816200000000 ] - [ 0.0042220100000000, -0.0021749800000000, 0.0013647500000000 ] - [ -0.0004956600000000, -0.0001314300000000, -0.0002332100000000 ] - [ 0.0006093500000000, 0.0009023700000000, 0.0005085000000000 ] - [ 0.0025426100000000, 0.0022540500000000, -0.0007654900000000 ] - [ -0.0080990900000000, -0.0016603700000000, -0.0004176000000000 ] - [ 0.0004640500000000, 0.0004166000000000, -0.0004334800000000 ] - [ -0.0012754500000000, 0.0008631500000000, -0.0000109400000000 ] - [ -0.0165901600000000, 0.0002536600000000, 0.0201420100000000 ] - [ -0.0164911800000000, -0.0002460900000000, -0.0221540200000000 ] - [ -0.0003973400000000, 0.0001669400000000, 0.0007299500000000 ] - [ 0.0002987600000000, 0.0001259800000000, -0.0005193400000000 ] - [ 0.0131593900000000, -0.0007162100000000, 0.0001469800000000 ] - [ -0.0026926600000000, 0.0002046200000000, 0.0001025500000000 ] - [ 0.0118471700000000, 0.0026145300000000, -0.0007342700000000 ] - [ -0.0027419200000000, -0.0003210800000000, 0.0002581300000000 ] - [ 0.0628256000000000, -0.0035234600000000, 0.0011142400000000 ] - [ -0.0040426100000000, 0.0001866500000000, 0.0002315100000000 ] - [ 0.0010954800000000, 0.0003032100000000, 0.0002419400000000 ] - [ -0.0000444700000000, 0.0001654400000000, 0.0002526500000000 ] - [ -0.0002540000000000, -0.0006139700000000, 0.0021703600000000 ] - [ -0.0002237500000000, 0.0005157400000000, -0.0015919800000000 ] - [ -0.0000476500000000, 0.0003162500000000, 0.0019798400000000 ] - [ -0.0000862500000000, -0.0007640900000000, -0.0014021100000000 ] - [ -0.0032362800000000, -0.0051406500000000, 0.0002778600000000 ] - [ -0.0038755400000000, 0.0055223400000000, -0.0007020000000000 ] - [ -0.0032404600000000, 0.0050880700000000, 0.0001872700000000 ] - [ -0.0038772500000000, -0.0052645100000000, -0.0006832700000000 ] - [ 0.0023269800000000, -0.0004255900000000, -0.0006056500000000 ] - [ -0.0000842600000000, -0.0003999000000000, -0.0001793600000000 ] - [ -0.0002450100000000, -0.0000947600000000, -0.0001886800000000 ] - [ -0.0007543400000000, -0.0000384800000000, -0.0003174300000000 ] - [ -0.0130346000000000, -0.0004459500000000, 0.0164757300000000 ] - [ -0.0130563800000000, 0.0002134800000000, -0.0152635700000000 ] - [ 0.0000966900000000, 0.0001227900000000, 0.0007122300000000 ] - [ -0.0002534500000000, 0.0000958200000000, -0.0008723600000000 ] - [ 0.0085961300000000, 0.0004162200000000, -0.0000065800000000 ] - [ -0.0031139200000000, 0.0000999400000000, -0.0003155600000000 ] - [ 0.0077530300000000, 0.0008313300000000, 0.0006465900000000 ] - [ -0.0030614900000000, -0.0002544900000000, -0.0004494100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004262700000000, -0.0047063600000000, -0.0031823800000000 ] - [ -0.0008490000000000, -0.0000629300000000, -0.0005478000000000 ] - [ -0.0015502800000000, -0.0088111300000000, 0.0023464300000000 ] - [ 0.0001902800000000, -0.0002869600000000, -0.0001031900000000 ] - [ 0.0010033500000000, 0.0050637500000000, 0.0001893200000000 ] - [ 0.0008954500000000, 0.0030563800000000, 0.0003190900000000 ] - [ 0.0003433900000000, -0.0016822200000000, 0.0003824100000000 ] - [ 0.0003242000000000, -0.0015620100000000, 0.0003826100000000 ] - [ 0.0003492600000000, 0.0000796900000000, -0.0019915500000000 ] - [ 0.0008802700000000, -0.0005662500000000, 0.0045720700000000 ] - [ 0.0003394700000000, 0.0000028700000000, 0.0029572900000000 ] - [ -0.0002208600000000, -0.0007519900000000, -0.0041056500000000 ] - [ -0.0002398900000000, 0.0025640100000000, -0.0007088300000000 ] - [ -0.0002371000000000, 0.0022727300000000, -0.0001973600000000 ] - [ -0.0004017600000000, -0.0009248000000000, -0.0003202100000000 ] - [ -0.0003936700000000, -0.0009734000000000, -0.0002862600000000 ] - [ 0.0005343200000000, 0.0012500200000000, -0.0000632500000000 ] - [ -0.0020616800000000, 0.0043893300000000, -0.0018555900000000 ] - [ 0.0006226300000000, -0.0009785600000000, 0.0001871900000000 ] - [ 0.0031015900000000, -0.0040672100000000, 0.0007878600000000 ] - [ 0.0025963400000000, 0.0087750200000000, -0.0002000600000000 ] - [ -0.0001525100000000, 0.0017107800000000, -0.0000669500000000 ] - [ -0.0024161100000000, -0.0031065200000000, 0.0003887100000000 ] - [ -0.0007748800000000, -0.0012501800000000, 0.0001599400000000 ] - [ -0.0043595900000000, 0.0004831100000000, 0.0044301700000000 ] - [ -0.0004529500000000, 0.0009395700000000, -0.0001553800000000 ] - [ 0.0022319500000000, -0.0039914900000000, -0.0016759600000000 ] - [ -0.0003683700000000, -0.0010252200000000, 0.0000693900000000 ] - [ 0.0053937900000000, 0.0037582300000000, 0.0033140200000000 ] - [ 0.0009449000000000, 0.0021097400000000, -0.0003505100000000 ] - [ -0.0013065200000000, -0.0029459400000000, -0.0003500200000000 ] - [ 0.0001264800000000, -0.0014779200000000, 0.0002448700000000 ] - [ -0.0047902500000000, 0.0023145300000000, -0.0031898000000000 ] - [ 0.0000742400000000, 0.0012642400000000, 0.0001002700000000 ] - [ 0.0019008600000000, -0.0034734800000000, 0.0003208200000000 ] - [ 0.0002811800000000, -0.0019277400000000, -0.0003157700000000 ] - [ 0.0038409400000000, 0.0013458000000000, -0.0048479100000000 ] - [ 0.0004012500000000, 0.0008681100000000, 0.0002736200000000 ] - [ -0.0025064600000000, -0.0047099800000000, 0.0016507000000000 ] - [ -0.0002022900000000, -0.0015939600000000, 0.0000192000000000 ] - [ -0.0044284800000000, 0.0083066200000000, 0.0019563100000000 ] - [ -0.0001116400000000, 0.0023922300000000, 0.0001151700000000 ] - [ 0.0018609300000000, -0.0026126300000000, -0.0003717800000000 ] - [ 0.0004190600000000, -0.0009874500000000, -0.0001298200000000 ] - [ 0.0001498200000000, 0.0016325100000000, -0.0000670500000000 ] - [ -0.0000884400000000, 0.0063796200000000, -0.0006375000000000 ] - [ -0.0001464600000000, -0.0004685400000000, -0.0002113400000000 ] - [ -0.0026189900000000, -0.0039640800000000, -0.0008973400000000 ] - [ -0.0016062300000000, -0.0160288600000000, 0.0007709200000000 ] - [ -0.0004462700000000, -0.0104537800000000, 0.0006187600000000 ] - [ 0.0000957900000000, 0.0049509100000000, -0.0000798600000000 ] - [ -0.0000363400000000, 0.0047984200000000, -0.0000639600000000 ] - [ 0.0007490300000000, 0.0173577800000000, 0.0203628400000000 ] - [ -0.0003467100000000, -0.0000762900000000, -0.0009838500000000 ] - [ 0.0000389600000000, 0.0159225400000000, -0.0170239300000000 ] - [ 0.0000957000000000, 0.0002770100000000, 0.0008690300000000 ] - [ 0.0042863100000000, -0.0481743700000000, 0.0003652500000000 ] - [ 0.0004383500000000, -0.0008313100000000, 0.0002206700000000 ] - [ 0.0003267200000000, 0.0050760100000000, 0.0003141100000000 ] - [ 0.0004537400000000, 0.0010872400000000, 0.0002608100000000 ] - [ 0.0000136900000000, 0.0002583000000000, 0.0007622800000000 ] - [ 0.0011467300000000, 0.0003349000000000, 0.0007288200000000 ] - [ 0.0009428800000000, 0.0005354900000000, -0.0001903100000000 ] - [ -0.0001351600000000, 0.0005528600000000, -0.0002248800000000 ] - [ 0.0045180700000000, 0.0021239100000000, 0.0002637500000000 ] - [ -0.0058948200000000, 0.0036376000000000, 0.0003078200000000 ] - [ -0.0057744500000000, 0.0021183500000000, -0.0008148900000000 ] - [ 0.0048504900000000, 0.0036227800000000, -0.0008858200000000 ] - [ -0.0001914300000000, -0.0028057000000000, -0.0000197200000000 ] - [ -0.0002217600000000, -0.0040547000000000, -0.0005163300000000 ] - [ -0.0005370000000000, 0.0012501400000000, -0.0002804700000000 ] - [ -0.0005897100000000, 0.0021247800000000, -0.0002315600000000 ] - [ -0.0002493800000000, -0.0075138300000000, -0.0001502100000000 ] - [ -0.0008757200000000, -0.0095335700000000, -0.0005424800000000 ] - [ 0.0000420400000000, 0.0037709400000000, 0.0000374800000000 ] - [ 0.0001092500000000, 0.0038278800000000, 0.0000188100000000 ] - [ 0.0000784500000000, 0.0123240600000000, -0.0142777500000000 ] - [ -0.0002325800000000, -0.0000750600000000, 0.0011962300000000 ] - [ 0.0003759700000000, 0.0113229500000000, 0.0120113800000000 ] - [ 0.0000213500000000, 0.0002226700000000, -0.0011611200000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011567600000000, 0.0040031200000000, 0.0024478500000000 ] - [ 0.0001002800000000, -0.0003329500000000, -0.0001590800000000 ] - [ 0.0007819600000000, 0.0084871900000000, -0.0030512800000000 ] - [ -0.0009374000000000, -0.0000982100000000, -0.0006082500000000 ] - [ -0.0002112000000000, -0.0054519600000000, 0.0005508800000000 ] - [ -0.0001537800000000, -0.0034445100000000, 0.0003828700000000 ] - [ 0.0004049700000000, 0.0012912100000000, 0.0003228500000000 ] - [ 0.0004285300000000, 0.0011717500000000, 0.0003201300000000 ] - [ 0.0004097000000000, 0.0003183800000000, 0.0026914600000000 ] - [ -0.0001222600000000, 0.0009663900000000, -0.0038530100000000 ] - [ 0.0004163600000000, 0.0003810400000000, -0.0022714200000000 ] - [ 0.0009785600000000, 0.0011363300000000, 0.0048257200000000 ] - [ -0.0005119000000000, -0.0021753000000000, 0.0000075200000000 ] - [ -0.0005091000000000, -0.0018801100000000, -0.0004836900000000 ] - [ -0.0003496300000000, 0.0013153100000000, -0.0003872400000000 ] - [ -0.0003583600000000, 0.0013633900000000, -0.0004189900000000 ] - [ 0.0005164600000000, -0.0010944100000000, 0.0001419500000000 ] - [ 0.0030572600000000, -0.0043678400000000, 0.0018273500000000 ] - [ 0.0004210600000000, 0.0011501800000000, -0.0001081800000000 ] - [ -0.0020497200000000, 0.0042288600000000, -0.0006992000000000 ] - [ -0.0037760300000000, -0.0084918800000000, 0.0002793900000000 ] - [ -0.0008836600000000, -0.0015277800000000, -0.0000049300000000 ] - [ 0.0013846400000000, 0.0032831000000000, -0.0004704100000000 ] - [ -0.0002785600000000, 0.0014138900000000, -0.0002397200000000 ] - [ 0.0032859100000000, -0.0005981900000000, -0.0044977400000000 ] - [ -0.0005966500000000, -0.0010969400000000, 0.0000795200000000 ] - [ -0.0032836400000000, 0.0038260800000000, 0.0016069000000000 ] - [ -0.0006748100000000, 0.0008501300000000, -0.0001472600000000 ] - [ -0.0043289400000000, -0.0039822100000000, -0.0032116000000000 ] - [ 0.0000854600000000, -0.0022864100000000, 0.0004314400000000 ] - [ 0.0023406900000000, 0.0027704300000000, 0.0004260000000000 ] - [ 0.0009205700000000, 0.0013120800000000, -0.0001642600000000 ] - [ 0.0046566400000000, -0.0033436700000000, 0.0029831600000000 ] - [ -0.0002184300000000, -0.0023283200000000, -0.0003142300000000 ] - [ -0.0020479500000000, 0.0024063500000000, -0.0005417700000000 ] - [ -0.0004090100000000, 0.0008462500000000, 0.0000978000000000 ] - [ -0.0037312500000000, -0.0024988900000000, 0.0050626100000000 ] - [ -0.0002721200000000, -0.0019501200000000, -0.0000535000000000 ] - [ 0.0026357500000000, 0.0036354900000000, -0.0014280000000000 ] - [ 0.0003403800000000, 0.0005273900000000, 0.0001953600000000 ] - [ 0.0044614800000000, -0.0073386000000000, -0.0016323000000000 ] - [ 0.0002611800000000, -0.0013419900000000, 0.0001015900000000 ] - [ -0.0017192000000000, 0.0036813400000000, 0.0005828700000000 ] - [ -0.0002908300000000, 0.0020637600000000, 0.0003436500000000 ] - [ -0.0002732800000000, -0.0005450300000000, -0.0001498400000000 ] - [ -0.0001417800000000, -0.0051204900000000, 0.0002338500000000 ] - [ 0.0000144500000000, 0.0015435000000000, -0.0000028500000000 ] - [ 0.0024928800000000, 0.0050466700000000, 0.0006902300000000 ] - [ 0.0016847800000000, 0.0160263900000000, -0.0008213300000000 ] - [ 0.0003684700000000, 0.0104512300000000, -0.0007334300000000 ] - [ -0.0001083300000000, -0.0049469600000000, 0.0000930400000000 ] - [ 0.0000517000000000, -0.0047982700000000, 0.0000557700000000 ] - [ -0.0007622000000000, -0.0175118100000000, -0.0206161200000000 ] - [ 0.0003495400000000, 0.0000912900000000, 0.0009859700000000 ] - [ -0.0000510300000000, -0.0158098700000000, 0.0168243100000000 ] - [ -0.0000991900000000, -0.0002953400000000, -0.0008750000000000 ] - [ -0.0028935600000000, 0.0487373400000000, 0.0002755900000000 ] - [ 0.0005514400000000, 0.0010968100000000, 0.0002889500000000 ] - [ 0.0006747900000000, -0.0048054100000000, 0.0001897100000000 ] - [ 0.0005298000000000, -0.0008220100000000, 0.0002413200000000 ] - [ 0.0009792500000000, -0.0005194500000000, -0.0002613200000000 ] - [ -0.0001476100000000, -0.0005901100000000, -0.0002250400000000 ] - [ 0.0000558300000000, -0.0008093400000000, 0.0006932400000000 ] - [ 0.0011317200000000, -0.0008295400000000, 0.0007313200000000 ] - [ -0.0054675300000000, -0.0018655800000000, -0.0007648900000000 ] - [ 0.0048535700000000, -0.0033622900000000, -0.0008101400000000 ] - [ 0.0048230100000000, -0.0018671700000000, 0.0003129000000000 ] - [ -0.0058958700000000, -0.0033763200000000, 0.0003913800000000 ] - [ -0.0007924200000000, 0.0025459800000000, -0.0005126500000000 ] - [ -0.0007701300000000, 0.0037981500000000, 0.0000257100000000 ] - [ -0.0004657400000000, -0.0015151300000000, -0.0002202700000000 ] - [ -0.0004119600000000, -0.0023807500000000, -0.0002721300000000 ] - [ 0.0001933600000000, 0.0075114600000000, 0.0002172900000000 ] - [ 0.0009017700000000, 0.0095337600000000, 0.0005640200000000 ] - [ -0.0000376900000000, -0.0037717800000000, -0.0000376700000000 ] - [ -0.0001175900000000, -0.0038309500000000, -0.0000251900000000 ] - [ -0.0000773300000000, -0.0124087300000000, 0.0144576500000000 ] - [ 0.0002306300000000, 0.0000932400000000, -0.0011970400000000 ] - [ -0.0003677900000000, -0.0112543100000000, -0.0118709700000000 ] - [ -0.0000226000000000, -0.0002383100000000, 0.0011608000000000 ]- atom: 57 displacement: [ -0.0057723504201522, 0.0000000000000000, 0.0081657804664936 ] forces: - [ -0.0025907400000000, -0.0016965700000000, 0.0052173500000000 ] - [ 0.0003711500000000, 0.0000102800000000, -0.0001885700000000 ] - [ -0.0021950400000000, 0.0009850100000000, 0.0044649700000000 ] - [ 0.0003980500000000, -0.0003751600000000, -0.0002219100000000 ] - [ -0.0053511300000000, -0.0002537400000000, 0.0079194100000000 ] - [ 0.0065146300000000, -0.0003909200000000, 0.0035249700000000 ] - [ 0.0005099200000000, -0.0002868500000000, 0.0010234900000000 ] - [ 0.0004172400000000, -0.0001230100000000, 0.0008259800000000 ] - [ 0.0002557500000000, -0.0004291900000000, -0.0015024400000000 ] - [ -0.0003365800000000, 0.0009229700000000, -0.0015900100000000 ] - [ 0.0002956600000000, 0.0006797700000000, -0.0012915000000000 ] - [ -0.0005118100000000, -0.0005966300000000, -0.0018606300000000 ] - [ 0.0015554800000000, 0.0003581300000000, -0.0083901200000000 ] - [ -0.0013257200000000, 0.0001389100000000, 0.0007366900000000 ] - [ -0.0001426100000000, 0.0001821800000000, -0.0011623300000000 ] - [ -0.0007678800000000, 0.0001806400000000, -0.0007161300000000 ] - [ 0.0029223600000000, -0.0012649500000000, -0.0002998000000000 ] - [ -0.0036585200000000, 0.0001221500000000, 0.0034367200000000 ] - [ 0.0012962300000000, -0.0001613700000000, -0.0002463600000000 ] - [ -0.0013609600000000, 0.0016903600000000, 0.0006072700000000 ] - [ -0.0020786900000000, 0.0004167300000000, 0.0031180000000000 ] - [ 0.0001448400000000, 0.0005400900000000, 0.0006689600000000 ] - [ -0.0001686600000000, 0.0014613800000000, 0.0002677300000000 ] - [ -0.0004202200000000, -0.0000258900000000, 0.0001139200000000 ] - [ 0.0005143500000000, 0.0066441800000000, -0.0050356500000000 ] - [ -0.0009108100000000, -0.0003537900000000, -0.0001219400000000 ] - [ 0.0005122600000000, -0.0019830100000000, -0.0003721200000000 ] - [ -0.0006746600000000, 0.0001309900000000, -0.0000171700000000 ] - [ -0.0052375500000000, -0.0009144500000000, 0.0008440300000000 ] - [ 0.0054228700000000, 0.0025919000000000, -0.0020252600000000 ] - [ -0.0009302600000000, -0.0014000100000000, 0.0000288700000000 ] - [ 0.0011435400000000, -0.0000667600000000, -0.0003372700000000 ] - [ -0.0051683300000000, 0.0001470300000000, 0.0003138600000000 ] - [ 0.0044192100000000, -0.0034562800000000, -0.0021074500000000 ] - [ -0.0015367300000000, 0.0005092200000000, -0.0000848300000000 ] - [ 0.0005109600000000, -0.0005548900000000, -0.0004629800000000 ] - [ 0.0006725300000000, -0.0073203300000000, -0.0050850200000000 ] - [ -0.0004088600000000, -0.0000846600000000, -0.0001335100000000 ] - [ 0.0008213500000000, 0.0010871500000000, -0.0000301700000000 ] - [ -0.0001750700000000, -0.0007700100000000, 0.0000250400000000 ] - [ 0.0008414800000000, 0.0030278100000000, 0.0000251800000000 ] - [ 0.0006976700000000, 0.0000541300000000, 0.0009987900000000 ] - [ 0.0005939300000000, -0.0010262600000000, 0.0002397800000000 ] - [ 0.0002565600000000, 0.0007180700000000, 0.0003613300000000 ] - [ 0.0023827100000000, 0.0017965900000000, -0.0004037700000000 ] - [ -0.0026681800000000, -0.0000729600000000, 0.0043098100000000 ] - [ 0.0006372800000000, 0.0007305200000000, -0.0003306700000000 ] - [ -0.0019267200000000, -0.0013884700000000, 0.0003681200000000 ] - [ -0.0264708000000000, -0.0000167300000000, 0.0169554400000000 ] - [ 0.0037327200000000, 0.0003970700000000, -0.0114338200000000 ] - [ -0.0015083500000000, 0.0001302500000000, 0.0007320400000000 ] - [ 0.0012814000000000, 0.0000299700000000, -0.0005786000000000 ] - [ 0.0061663000000000, 0.0154072000000000, 0.0027262400000000 ] - [ -0.0014155800000000, 0.0002027600000000, 0.0010849500000000 ] - [ 0.0049567700000000, -0.0125021100000000, 0.0014882200000000 ] - [ -0.0012734100000000, -0.0001901500000000, 0.0012005800000000 ] - [ 0.0361624000000000, -0.0019387900000000, -0.0417600100000000 ] - [ -0.0021119500000000, 0.0001385300000000, -0.0002536200000000 ] - [ 0.0008560900000000, 0.0002864000000000, -0.0008127500000000 ] - [ 0.0001847800000000, 0.0001638500000000, 0.0001857000000000 ] - [ -0.0015053600000000, -0.0008390300000000, 0.0031877100000000 ] - [ 0.0015968900000000, -0.0001480800000000, 0.0008680400000000 ] - [ -0.0012297900000000, 0.0004892900000000, 0.0029237200000000 ] - [ 0.0015195800000000, -0.0001131400000000, 0.0008021700000000 ] - [ -0.0024507700000000, -0.0024654900000000, -0.0014366200000000 ] - [ -0.0020920400000000, 0.0037647600000000, -0.0031319000000000 ] - [ -0.0025251400000000, 0.0025923400000000, -0.0014883400000000 ] - [ -0.0020801100000000, -0.0034318800000000, -0.0031215900000000 ] - [ 0.0014196500000000, -0.0001024700000000, 0.0057580500000000 ] - [ -0.0003320600000000, -0.0005083400000000, 0.0070410100000000 ] - [ -0.0004087500000000, -0.0001383800000000, 0.0000843500000000 ] - [ -0.0005945400000000, -0.0000640800000000, 0.0005003400000000 ] - [ -0.0179287300000000, -0.0005920400000000, 0.0115268200000000 ] - [ 0.0047116200000000, -0.0000930200000000, -0.0049528500000000 ] - [ -0.0013870500000000, 0.0001547400000000, 0.0001992100000000 ] - [ 0.0014179500000000, 0.0000064200000000, -0.0002611500000000 ] - [ 0.0060203700000000, -0.0113060100000000, 0.0024128400000000 ] - [ -0.0019494500000000, -0.0008828300000000, 0.0010051500000000 ] - [ 0.0056879600000000, 0.0107366200000000, 0.0021981000000000 ] - [ -0.0020128700000000, 0.0007023200000000, 0.0009278800000000 ]- atom: 57 displacement: [ 0.0057723504201522, 0.0000000000000000, -0.0081657804664936 ] forces: - [ 0.0018419500000000, 0.0012453800000000, -0.0059378200000000 ] - [ -0.0011184600000000, -0.0004008500000000, -0.0005084000000000 ] - [ 0.0014499800000000, -0.0013305000000000, -0.0051618900000000 ] - [ -0.0011439600000000, -0.0000181900000000, -0.0004807000000000 ] - [ 0.0064537800000000, -0.0001241700000000, -0.0071555400000000 ] - [ -0.0057286800000000, -0.0000032500000000, -0.0027706200000000 ] - [ 0.0002382500000000, -0.0001079900000000, -0.0003411100000000 ] - [ 0.0003226400000000, -0.0002712400000000, -0.0001445300000000 ] - [ 0.0004924900000000, 0.0008171900000000, 0.0022006200000000 ] - [ 0.0010951900000000, -0.0005292800000000, 0.0022706200000000 ] - [ 0.0004508600000000, -0.0002811400000000, 0.0019863900000000 ] - [ 0.0012714200000000, 0.0009946600000000, 0.0025475100000000 ] - [ -0.0022905000000000, 0.0000350700000000, 0.0076949300000000 ] - [ 0.0005847200000000, 0.0002566600000000, -0.0014331100000000 ] - [ -0.0006024400000000, 0.0002095300000000, 0.0004779100000000 ] - [ 0.0000207800000000, 0.0002099000000000, 0.0000349900000000 ] - [ -0.0018906300000000, 0.0014474400000000, 0.0003637500000000 ] - [ 0.0046966000000000, -0.0000232300000000, -0.0034215200000000 ] - [ -0.0002460100000000, 0.0003212600000000, 0.0003142000000000 ] - [ 0.0023963400000000, -0.0015104900000000, -0.0005359800000000 ] - [ 0.0007072400000000, -0.0000417200000000, -0.0028262900000000 ] - [ -0.0011810200000000, -0.0003664200000000, -0.0007328800000000 ] - [ -0.0008691100000000, -0.0012823800000000, -0.0003351100000000 ] - [ -0.0006196800000000, 0.0001961400000000, -0.0001869800000000 ] - [ -0.0015247900000000, -0.0068569300000000, 0.0049519200000000 ] - [ -0.0001510500000000, 0.0001942100000000, 0.0000481300000000 ] - [ -0.0015483600000000, 0.0018173600000000, 0.0002949600000000 ] - [ -0.0003762800000000, -0.0002965000000000, -0.0000535800000000 ] - [ 0.0062820200000000, 0.0007385300000000, -0.0007372800000000 ] - [ -0.0043663100000000, -0.0027453200000000, 0.0020953800000000 ] - [ 0.0019546800000000, 0.0012160200000000, 0.0000458500000000 ] - [ -0.0001078300000000, -0.0001108200000000, 0.0004118700000000 ] - [ 0.0050208100000000, -0.0012064100000000, -0.0005084900000000 ] - [ -0.0045458900000000, 0.0023773700000000, 0.0018878500000000 ] - [ 0.0013800200000000, -0.0015657400000000, -0.0001309700000000 ] - [ -0.0006506500000000, -0.0005085000000000, 0.0002422200000000 ] - [ -0.0004691600000000, 0.0062340100000000, 0.0052230000000000 ] - [ 0.0005272500000000, -0.0009904500000000, 0.0003517800000000 ] - [ -0.0006687700000000, -0.0021504700000000, 0.0002399200000000 ] - [ 0.0003073100000000, -0.0003029300000000, 0.0001922900000000 ] - [ -0.0009313600000000, -0.0020524300000000, 0.0004277400000000 ] - [ -0.0005487700000000, 0.0010066700000000, -0.0007775700000000 ] - [ -0.0004473400000000, 0.0020786500000000, -0.0000222900000000 ] - [ -0.0001096500000000, 0.0003445400000000, -0.0001448300000000 ] - [ -0.0025303800000000, -0.0007391700000000, 0.0001762300000000 ] - [ 0.0025083900000000, 0.0012232300000000, -0.0045810700000000 ] - [ -0.0007692800000000, 0.0003448700000000, 0.0001102700000000 ] - [ 0.0017908500000000, 0.0024553700000000, -0.0005950300000000 ] - [ 0.0261197400000000, 0.0000234800000000, -0.0167772000000000 ] - [ -0.0037912700000000, -0.0004014000000000, 0.0113571500000000 ] - [ 0.0015038700000000, -0.0001196900000000, -0.0007329400000000 ] - [ -0.0012802400000000, -0.0000221200000000, 0.0005731300000000 ] - [ -0.0062622800000000, -0.0154587900000000, -0.0026550800000000 ] - [ 0.0014302500000000, -0.0002151000000000, -0.0010853100000000 ] - [ -0.0050503300000000, 0.0125039500000000, -0.0014342500000000 ] - [ 0.0012803900000000, 0.0002031100000000, -0.0012055800000000 ] - [ -0.0348984200000000, 0.0021411000000000, 0.0416661300000000 ] - [ 0.0031029800000000, 0.0001331200000000, 0.0007624000000000 ] - [ 0.0001551600000000, -0.0000067500000000, 0.0013108300000000 ] - [ 0.0008036800000000, 0.0001091600000000, 0.0003237300000000 ] - [ 0.0025023000000000, 0.0005427500000000, -0.0026743400000000 ] - [ -0.0005785200000000, -0.0001147300000000, -0.0003526800000000 ] - [ 0.0022385700000000, -0.0007465600000000, -0.0024075000000000 ] - [ -0.0005041800000000, -0.0001686100000000, -0.0002868400000000 ] - [ 0.0014420000000000, 0.0027344200000000, 0.0009373900000000 ] - [ 0.0010986400000000, -0.0034847800000000, 0.0025935300000000 ] - [ 0.0015097900000000, -0.0023350800000000, 0.0009884300000000 ] - [ 0.0010873700000000, 0.0036872100000000, 0.0025878100000000 ] - [ -0.0023768000000000, -0.0001628400000000, -0.0062123900000000 ] - [ -0.0007056400000000, 0.0002537200000000, -0.0075988200000000 ] - [ -0.0006068000000000, -0.0001305200000000, -0.0005926700000000 ] - [ -0.0004159700000000, -0.0001927100000000, -0.0009985300000000 ] - [ 0.0181203200000000, 0.0006031300000000, -0.0115957600000000 ] - [ -0.0046166900000000, 0.0000908200000000, 0.0049736100000000 ] - [ 0.0013750500000000, -0.0001538700000000, -0.0001960100000000 ] - [ -0.0014023000000000, -0.0000081000000000, 0.0002596000000000 ] - [ -0.0059442500000000, 0.0112432800000000, -0.0024472400000000 ] - [ 0.0019320300000000, 0.0008758800000000, -0.0010017700000000 ] - [ -0.0056198400000000, -0.0106750700000000, -0.0022226200000000 ] - [ 0.0019941300000000, -0.0006959500000000, -0.0009229700000000 ]- atom: 73 displacement: [ 0.0099999881357280, 0.0000000000000000, 0.0000154040676181 ] forces: - [ -0.0010551400000000, -0.0033388600000000, 0.0067821800000000 ] - [ -0.0035346000000000, 0.0023972800000000, -0.0061224700000000 ] - [ -0.0010067800000000, 0.0024547700000000, 0.0063290100000000 ] - [ -0.0034386600000000, -0.0028767000000000, -0.0064956000000000 ] - [ 0.0076634700000000, -0.0002365000000000, -0.0021404400000000 ] - [ -0.0023779700000000, -0.0002424100000000, 0.0005031400000000 ] - [ 0.0014611800000000, -0.0001504400000000, 0.0006895500000000 ] - [ -0.0008204500000000, -0.0002202100000000, -0.0000672000000000 ] - [ -0.0003047700000000, -0.0029656700000000, 0.0075002300000000 ] - [ -0.0027778100000000, 0.0027744000000000, -0.0054122200000000 ] - [ -0.0002533200000000, 0.0028565800000000, 0.0070393600000000 ] - [ -0.0026813400000000, -0.0024723400000000, -0.0057834400000000 ] - [ 0.0068151300000000, 0.0001534200000000, -0.0028045800000000 ] - [ -0.0031057100000000, 0.0001500200000000, -0.0001815700000000 ] - [ 0.0007088100000000, 0.0002407700000000, -0.0000246100000000 ] - [ -0.0015732200000000, 0.0001708000000000, -0.0007744600000000 ] - [ 0.0143028000000000, -0.0097257900000000, 0.0050679000000000 ] - [ -0.0073695000000000, 0.0011337000000000, 0.0009534800000000 ] - [ 0.0042621000000000, -0.0066494100000000, -0.0004371200000000 ] - [ -0.0051911700000000, 0.0044114800000000, 0.0011732500000000 ] - [ -0.0020588500000000, -0.0002054300000000, 0.0023901000000000 ] - [ 0.0014302900000000, 0.0008366100000000, -0.0019548500000000 ] - [ -0.0008705300000000, -0.0000367600000000, 0.0007230300000000 ] - [ -0.0003811400000000, -0.0000474800000000, -0.0009166600000000 ] - [ 0.0124876600000000, -0.0088497600000000, 0.0047885100000000 ] - [ -0.0084246000000000, 0.0009463200000000, 0.0008768700000000 ] - [ 0.0032113900000000, -0.0068029600000000, -0.0005082400000000 ] - [ -0.0062376900000000, 0.0042388600000000, 0.0010996300000000 ] - [ -0.0010356100000000, -0.0003745400000000, 0.0024931800000000 ] - [ 0.0024450700000000, 0.0006576400000000, -0.0018908700000000 ] - [ 0.0001740600000000, -0.0002054500000000, 0.0008013300000000 ] - [ 0.0006654400000000, -0.0002124300000000, -0.0008399300000000 ] - [ -0.0015549100000000, 0.0001499300000000, 0.0019663100000000 ] - [ 0.0017846600000000, -0.0014864800000000, -0.0015848000000000 ] - [ -0.0003176000000000, -0.0004339600000000, 0.0003918000000000 ] - [ 0.0001239300000000, -0.0004107500000000, -0.0007299700000000 ] - [ 0.0160144200000000, 0.0058913800000000, 0.0051792000000000 ] - [ -0.0073243100000000, -0.0012887600000000, 0.0009138000000000 ] - [ 0.0029142800000000, 0.0055069800000000, -0.0002845400000000 ] - [ -0.0052903100000000, -0.0056128500000000, 0.0012438000000000 ] - [ -0.0014011000000000, 0.0012193100000000, 0.0021580300000000 ] - [ 0.0019422500000000, -0.0004243200000000, -0.0013566100000000 ] - [ -0.0001855500000000, 0.0006431300000000, 0.0006101900000000 ] - [ 0.0002556700000000, 0.0006690700000000, -0.0005097700000000 ] - [ 0.0169828600000000, 0.0081122800000000, 0.0052187600000000 ] - [ -0.0074572300000000, -0.0002401600000000, 0.0006973400000000 ] - [ 0.0027819300000000, 0.0065785500000000, -0.0005045900000000 ] - [ -0.0054261900000000, -0.0045446100000000, 0.0010227300000000 ] - [ -0.0023391500000000, 0.0001355400000000, -0.0059839200000000 ] - [ -0.0023811200000000, 0.0001387900000000, -0.0061763600000000 ] - [ 0.0004122800000000, -0.0000040300000000, 0.0002003100000000 ] - [ 0.0004162700000000, -0.0000049900000000, 0.0001931500000000 ] - [ 0.0218405900000000, 0.0263490500000000, -0.0051779900000000 ] - [ 0.0224906200000000, -0.0221242700000000, -0.0049123800000000 ] - [ 0.0224876200000000, -0.0220820100000000, -0.0049107700000000 ] - [ 0.0218855900000000, 0.0264294200000000, -0.0051876700000000 ] - [ 0.0135421800000000, -0.0000885600000000, -0.0124855500000000 ] - [ 0.0135838700000000, -0.0007623100000000, 0.0152418200000000 ] - [ 0.0004012900000000, 0.0001729700000000, -0.0015066800000000 ] - [ 0.0007574700000000, 0.0002455400000000, 0.0021638500000000 ] - [ -0.0081094600000000, -0.0001529600000000, 0.0015200500000000 ] - [ 0.0036182400000000, 0.0000945200000000, 0.0000828000000000 ] - [ -0.0072703000000000, -0.0005523600000000, 0.0017103300000000 ] - [ 0.0035641800000000, -0.0001526600000000, -0.0000334200000000 ] - [ -0.0091147300000000, 0.0000384600000000, 0.0009710700000000 ] - [ 0.0026171900000000, 0.0003619100000000, -0.0004223300000000 ] - [ -0.0082645200000000, -0.0002316000000000, 0.0011698300000000 ] - [ 0.0025650400000000, 0.0001125100000000, -0.0005366300000000 ] - [ 0.0126305500000000, -0.0003525300000000, -0.0131214200000000 ] - [ 0.0124814800000000, -0.0010142300000000, 0.0145846000000000 ] - [ -0.0006039600000000, -0.0000938300000000, -0.0020164700000000 ] - [ -0.0002386800000000, -0.0000186900000000, 0.0016557900000000 ] - [ -0.1409911600000000, 0.0015733800000000, -0.0047388500000000 ] - [ 0.0102840200000000, -0.0005864700000000, 0.0002772500000000 ] - [ -0.0083540200000000, 0.0005291000000000, -0.0015619900000000 ] - [ 0.0067935900000000, -0.0000781100000000, 0.0008390900000000 ] - [ 0.0009132400000000, 0.0001515800000000, -0.0061152400000000 ] - [ -0.0007548200000000, -0.0001612700000000, 0.0065529100000000 ] - [ 0.0009179800000000, 0.0001529800000000, -0.0061163700000000 ] - [ -0.0007527100000000, -0.0001631200000000, 0.0065530100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0028046300000000, -0.0020724600000000, 0.0038922100000000 ] - [ 0.0028029800000000, -0.0015990300000000, 0.0043856500000000 ] - [ 0.0023394100000000, -0.0026433600000000, -0.0052017700000000 ] - [ -0.0030404800000000, -0.0020074600000000, -0.0044111100000000 ] - [ 0.0002724200000000, 0.0063338400000000, 0.0007779800000000 ] - [ 0.0004479400000000, 0.0016385800000000, 0.0001782200000000 ] - [ 0.0002901300000000, -0.0031841100000000, 0.0004998300000000 ] - [ 0.0004080300000000, -0.0020234600000000, 0.0004203800000000 ] - [ -0.0020668400000000, -0.0016730900000000, 0.0046395700000000 ] - [ 0.0035709900000000, -0.0011932100000000, 0.0051330200000000 ] - [ 0.0030755800000000, -0.0022445500000000, -0.0044513200000000 ] - [ -0.0022735000000000, -0.0016154300000000, -0.0036661900000000 ] - [ -0.0005434800000000, 0.0067463800000000, 0.0002190200000000 ] - [ -0.0003038600000000, 0.0020350200000000, -0.0005597900000000 ] - [ -0.0004697700000000, -0.0027883700000000, -0.0002416700000000 ] - [ -0.0003497700000000, -0.0016251400000000, -0.0003356100000000 ] - [ -0.0076461100000000, 0.0166376400000000, -0.0046832100000000 ] - [ -0.0054220100000000, 0.0032878100000000, 0.0009200800000000 ] - [ 0.0014075100000000, -0.0074333000000000, -0.0000130200000000 ] - [ 0.0057257400000000, -0.0055659200000000, -0.0009229300000000 ] - [ 0.0003932500000000, 0.0027708300000000, -0.0000254500000000 ] - [ 0.0001489300000000, 0.0031747700000000, -0.0012695700000000 ] - [ -0.0015176500000000, -0.0025469800000000, -0.0000111300000000 ] - [ -0.0012440500000000, -0.0031634800000000, 0.0009318700000000 ] - [ -0.0098547200000000, 0.0174862700000000, -0.0049801500000000 ] - [ -0.0064809300000000, 0.0031472500000000, 0.0008577600000000 ] - [ 0.0003731300000000, -0.0075883500000000, -0.0000807200000000 ] - [ 0.0046698400000000, -0.0057181800000000, -0.0009850900000000 ] - [ 0.0014433900000000, 0.0026002800000000, 0.0000513700000000 ] - [ 0.0011863600000000, 0.0029962300000000, -0.0012147200000000 ] - [ -0.0004478900000000, -0.0026868800000000, 0.0000481300000000 ] - [ -0.0001722900000000, -0.0033098100000000, 0.0010051800000000 ] - [ -0.0008481600000000, 0.0021154000000000, -0.0002974300000000 ] - [ -0.0010916800000000, 0.0029266200000000, 0.0012231500000000 ] - [ 0.0009981700000000, -0.0033677800000000, -0.0000992800000000 ] - [ 0.0005008800000000, -0.0042788400000000, -0.0013964200000000 ] - [ 0.0097199500000000, 0.0127912600000000, 0.0043337100000000 ] - [ 0.0067018600000000, 0.0036056800000000, -0.0010364400000000 ] - [ -0.0011709200000000, -0.0087103600000000, 0.0003698900000000 ] - [ -0.0041799300000000, -0.0064508100000000, 0.0010524200000000 ] - [ -0.0007240400000000, 0.0031915100000000, -0.0000762100000000 ] - [ -0.0009562600000000, 0.0039939600000000, 0.0014620400000000 ] - [ 0.0011035000000000, -0.0022575800000000, 0.0001382200000000 ] - [ 0.0006009800000000, -0.0031816700000000, -0.0011788500000000 ] - [ 0.0106098400000000, 0.0145582600000000, 0.0042866400000000 ] - [ 0.0066016500000000, 0.0047170700000000, -0.0012725700000000 ] - [ -0.0013044700000000, -0.0076040500000000, 0.0001398600000000 ] - [ -0.0042965200000000, -0.0053499700000000, 0.0008191600000000 ] - [ 0.0002866100000000, -0.0072879600000000, 0.0007519000000000 ] - [ 0.0002323300000000, -0.0072837500000000, 0.0005824400000000 ] - [ -0.0002379900000000, 0.0071914200000000, -0.0001693300000000 ] - [ -0.0002505600000000, 0.0071948000000000, -0.0001567800000000 ] - [ 0.0207244400000000, 0.0209722600000000, -0.0037759300000000 ] - [ -0.0256464800000000, 0.0212440900000000, 0.0040838700000000 ] - [ -0.0257220900000000, 0.0212684800000000, 0.0040836400000000 ] - [ 0.0207590200000000, 0.0209527900000000, -0.0037693700000000 ] - [ 0.0009851700000000, -0.0073777300000000, -0.0001655700000000 ] - [ 0.0002591300000000, -0.0093968600000000, -0.0000271700000000 ] - [ 0.0003795700000000, 0.0039058400000000, 0.0003577800000000 ] - [ 0.0004009000000000, 0.0039649000000000, 0.0001929500000000 ] - [ 0.0008695400000000, 0.0121964400000000, 0.0142590600000000 ] - [ 0.0006075400000000, -0.0002135300000000, 0.0014046000000000 ] - [ 0.0013731500000000, 0.0111889400000000, -0.0123030600000000 ] - [ 0.0002402100000000, 0.0000890000000000, -0.0007814400000000 ] - [ -0.0001249800000000, 0.0125340400000000, 0.0138861000000000 ] - [ -0.0004000100000000, 0.0000450900000000, 0.0008946700000000 ] - [ 0.0003652800000000, 0.0113851200000000, -0.0126903800000000 ] - [ -0.0007627800000000, 0.0003709300000000, -0.0012911000000000 ] - [ -0.0000848100000000, -0.0076460500000000, -0.0006592700000000 ] - [ -0.0006793300000000, -0.0096715800000000, -0.0004963800000000 ] - [ -0.0006271900000000, 0.0036350200000000, -0.0001519100000000 ] - [ -0.0006054900000000, 0.0036980200000000, -0.0003122800000000 ] - [ 0.0015867600000000, -0.1345381500000000, -0.0032969900000000 ] - [ -0.0005880500000000, -0.0083603300000000, 0.0000487700000000 ] - [ 0.0005287800000000, 0.0102770400000000, 0.0001621500000000 ] - [ -0.0000771200000000, 0.0069170300000000, -0.0000088400000000 ] - [ -0.0001534000000000, 0.0000091400000000, 0.0001935100000000 ] - [ 0.0001631900000000, -0.0000432400000000, -0.0002076200000000 ] - [ -0.0001505900000000, -0.0000188100000000, 0.0001957700000000 ] - [ 0.0001667400000000, -0.0000733700000000, -0.0002085100000000 ]- atom: 73 displacement: [ -0.0057723504201522, 0.0000000000000000, 0.0081657804664936 ] forces: - [ 0.0015279500000000, 0.0020600100000000, -0.0024328200000000 ] - [ 0.0001504900000000, -0.0012170500000000, 0.0022271200000000 ] - [ 0.0015526800000000, -0.0020477200000000, -0.0022422500000000 ] - [ 0.0001523900000000, 0.0009800100000000, 0.0024672700000000 ] - [ -0.0107849600000000, 0.0003479400000000, 0.0205932800000000 ] - [ -0.0007937500000000, -0.0000439400000000, -0.0081242900000000 ] - [ 0.0000377400000000, -0.0000748100000000, 0.0002503000000000 ] - [ 0.0008536000000000, -0.0002515300000000, -0.0000379300000000 ] - [ 0.0022840600000000, 0.0024457300000000, -0.0017513300000000 ] - [ 0.0008859800000000, -0.0008118700000000, 0.0029301000000000 ] - [ 0.0023096100000000, -0.0016516000000000, -0.0015658500000000 ] - [ 0.0008903200000000, 0.0013649600000000, 0.0031744500000000 ] - [ -0.0112252800000000, 0.0006877900000000, 0.0174756200000000 ] - [ -0.0015627100000000, 0.0003531400000000, -0.0088536500000000 ] - [ -0.0007183900000000, 0.0003187700000000, -0.0004849500000000 ] - [ 0.0000970700000000, 0.0001426400000000, -0.0007666600000000 ] - [ -0.0062757300000000, 0.0039538400000000, 0.0024041400000000 ] - [ 0.0043499800000000, 0.0001060900000000, -0.0001702600000000 ] - [ -0.0017560300000000, 0.0028386400000000, 0.0013860200000000 ] - [ 0.0032560700000000, -0.0019047700000000, -0.0005650500000000 ] - [ 0.0056049600000000, 0.0041341200000000, -0.0061341300000000 ] - [ -0.0074688600000000, -0.0044508000000000, -0.0027324300000000 ] - [ 0.0004293200000000, 0.0001737200000000, -0.0006142500000000 ] - [ -0.0015502600000000, 0.0003236700000000, -0.0001911300000000 ] - [ -0.0073530700000000, 0.0038594500000000, 0.0022626900000000 ] - [ 0.0033116700000000, -0.0000671300000000, -0.0002569300000000 ] - [ -0.0028107500000000, 0.0026699000000000, 0.0013157400000000 ] - [ 0.0022069800000000, -0.0020635400000000, -0.0006410300000000 ] - [ 0.0066489800000000, 0.0040031900000000, -0.0060810600000000 ] - [ -0.0063773000000000, -0.0045871600000000, -0.0026410700000000 ] - [ 0.0014833200000000, 0.0000123800000000, -0.0005460600000000 ] - [ -0.0004938300000000, 0.0001637800000000, -0.0001192300000000 ] - [ 0.0055844400000000, -0.0052593300000000, -0.0060603400000000 ] - [ -0.0063277800000000, 0.0045023900000000, -0.0029139800000000 ] - [ 0.0008515800000000, -0.0005363700000000, -0.0005660200000000 ] - [ -0.0011988800000000, -0.0012147100000000, -0.0006797300000000 ] - [ -0.0083275200000000, -0.0034831400000000, 0.0023103900000000 ] - [ 0.0036345900000000, -0.0007658500000000, 0.0001657700000000 ] - [ -0.0016213600000000, -0.0030303200000000, 0.0010900100000000 ] - [ 0.0026141500000000, 0.0018553600000000, -0.0003775200000000 ] - [ 0.0057193800000000, -0.0041463600000000, -0.0058189500000000 ] - [ -0.0062373600000000, 0.0056148700000000, -0.0027119400000000 ] - [ 0.0009766300000000, 0.0005485900000000, -0.0003394500000000 ] - [ -0.0010780800000000, -0.0001305500000000, -0.0004581300000000 ] - [ -0.0083731600000000, -0.0022742500000000, 0.0021830100000000 ] - [ 0.0034923100000000, 0.0003010100000000, -0.0000382900000000 ] - [ -0.0017452400000000, -0.0019577300000000, 0.0008655800000000 ] - [ 0.0024901000000000, 0.0029459300000000, -0.0005983600000000 ] - [ 0.0077313400000000, -0.0007728300000000, 0.0412945200000000 ] - [ 0.0078213700000000, -0.0007752100000000, 0.0415201700000000 ] - [ -0.0005835700000000, 0.0001903000000000, 0.0008104800000000 ] - [ -0.0005827500000000, 0.0001921100000000, 0.0008125800000000 ] - [ -0.0088848500000000, -0.0117899200000000, 0.0000301100000000 ] - [ -0.0091334800000000, 0.0096667800000000, -0.0000240100000000 ] - [ -0.0090095000000000, 0.0095789300000000, -0.0000834200000000 ] - [ -0.0089816800000000, -0.0118841900000000, 0.0000895700000000 ] - [ -0.0207265200000000, 0.0001091900000000, 0.0096609400000000 ] - [ 0.0053669500000000, 0.0001941000000000, -0.0045801900000000 ] - [ -0.0000244000000000, 0.0001408600000000, 0.0010545800000000 ] - [ 0.0010562000000000, 0.0000867700000000, -0.0006098800000000 ] - [ 0.0054221800000000, 0.0116282800000000, 0.0019773000000000 ] - [ -0.0010293000000000, -0.0012446200000000, 0.0015482500000000 ] - [ 0.0044076400000000, -0.0096564500000000, 0.0012707400000000 ] - [ -0.0008950300000000, 0.0008295800000000, 0.0016150700000000 ] - [ 0.0044657100000000, 0.0119267700000000, 0.0014111500000000 ] - [ -0.0020366300000000, -0.0009718100000000, 0.0010278900000000 ] - [ 0.0034446500000000, -0.0094196400000000, 0.0007083100000000 ] - [ -0.0019005700000000, 0.0010887300000000, 0.0010979000000000 ] - [ -0.0215026900000000, -0.0001509700000000, 0.0090970900000000 ] - [ 0.0044221300000000, -0.0000700500000000, -0.0050183600000000 ] - [ -0.0010297600000000, -0.0001254600000000, 0.0005499900000000 ] - [ 0.0000589500000000, -0.0001778100000000, -0.0011094300000000 ] - [ 0.0776771300000000, -0.0036088400000000, -0.1061582700000000 ] - [ -0.0057150300000000, 0.0003810900000000, 0.0035053500000000 ] - [ 0.0035502600000000, -0.0001734700000000, -0.0009689600000000 ] - [ -0.0032368400000000, 0.0000363500000000, 0.0004104600000000 ] - [ -0.0055271200000000, -0.0002681400000000, 0.0032951900000000 ] - [ 0.0057909600000000, 0.0002578600000000, -0.0015588700000000 ] - [ -0.0055240800000000, -0.0002290600000000, 0.0032955900000000 ] - [ 0.0057922800000000, 0.0002733500000000, -0.0015582800000000 ]