iterations/neb0_image05_iter83_CONTCAR output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningNo title 1.00000000000000 9.7443200000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.7443200000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.4276799999999987 Si O H 31 70 16 Selective dynamics Direct 0.1254586399999980 0.1294406100000032 0.3860151200000033 F F F 0.3711277900000027 0.1233391600000004 0.3071508600000001 F F F 0.3009245000000007 0.0874885400000025 0.6082462899999967 T T T 0.0978378499999977 0.3968840799999995 0.1496756100000027 F F F 0.0908336899999966 0.3813381800000002 0.4625665100000020 F F F 0.3488771099999965 0.3702260800000019 0.2286288000000027 F F F 0.3428825700000004 0.3456106000000005 0.5361931400000017 T T T 0.1262639500000020 0.6305650700000029 0.3819732500000015 F F F 0.3770206299999970 0.6236350599999980 0.3066613700000005 F F F 0.3352838500000033 0.5910029899999998 0.6163055399999990 T T T 0.1109245099999967 0.8953987599999991 0.1465826199999967 F F F 0.0856958000000034 0.8753702899999993 0.4635632500000000 F F F 0.3570285400000017 0.8711298099999993 0.2284941400000022 F F F 0.3434201500000000 0.8383419000000032 0.5388106099999987 T T T 0.6222039299999977 0.1725760200000011 0.3867290499999996 F F F 0.8668747700000026 0.0982889400000033 0.3082004899999973 F F F 0.8095170799999991 0.1254778599999966 0.6179813299999992 T T T 0.5940744299999992 0.3683863899999977 0.1485376700000032 F F F 0.5974274900000012 0.4240658100000019 0.4609848699999972 F F F 0.8443101399999975 0.3469343699999996 0.2294865000000001 F F F 0.8360724500000032 0.3549385700000016 0.5360125199999999 T T T 0.6295826300000016 0.6782018500000007 0.3851450499999984 F F F 0.8732722199999969 0.6040057200000035 0.3050745500000005 F F F 0.8185228199999983 0.6597585700000010 0.6518935799999994 T T T 0.6013810199999980 0.8689120000000017 0.1476000600000020 F F F 0.5874476799999968 0.9242580200000035 0.4632253400000010 F F F 0.8544077299999984 0.8496859899999976 0.2264348900000002 F F F 0.8384958999999981 0.8574331100000023 0.5450149600000032 T T T 0.9645743100000033 0.3891190499999979 0.6509566800000002 T T T 0.5369203400000018 0.2256411600000021 0.6511045999999965 T T T 0.5683201499999981 0.5208342299999984 0.7046657100000004 T T T 0.0688804700000034 0.0165974199999965 0.1033527499999991 F F F 0.0787950400000028 0.0301161399999970 0.4384890500000012 F F F 0.2987666599999983 0.2421373800000026 0.2684150899999977 F F F 0.3005934999999980 0.1841188599999981 0.5507867899999965 T T T 0.1517103600000027 0.2700566600000016 0.1076019400000021 F F F 0.1534801000000030 0.2779502699999981 0.4149900900000034 F F F 0.4154666800000015 0.4909567899999985 0.2678925100000029 F F F 0.3523587800000030 0.4345156799999970 0.5950998100000007 T T T 0.4624784299999973 0.3103035000000034 0.1840924199999989 F F F 0.4457376499999981 0.3763141100000027 0.4806617099999997 F F F 0.2200116899999998 0.4368874299999987 0.1944074199999974 F F F 0.1956656799999976 0.4057752000000008 0.5135690999999980 T T T 0.2646362300000007 0.0716378700000035 0.3563008400000029 F F F 0.1491839500000012 0.0709678699999969 0.6365732300000033 T T T 0.0113097799999977 0.1460788300000004 0.3361329000000026 F F F 0.8962018300000025 0.2326990299999991 0.6591003099999995 T T T 0.0480848500000022 0.5217159999999978 0.1097159600000026 F F F 0.0681962600000006 0.5284719499999966 0.4312735500000002 F F F 0.3056195400000021 0.7435365700000034 0.2682386299999990 F F F 0.3804334299999965 0.6863562599999966 0.5618993699999990 T T T 0.1630985299999992 0.7639979699999984 0.1066604800000022 F F F 0.1413415199999974 0.7796702600000032 0.4121316199999967 F F F 0.4190510700000019 0.9936281000000022 0.2683061899999970 F F F 0.3738342999999986 0.9428431899999978 0.5917209099999994 T T T 0.4738961500000016 0.8107833799999966 0.1856000200000025 F F F 0.4371373600000013 0.8716218100000006 0.4836444199999974 F F F 0.2308173500000024 0.9363631399999974 0.1921780799999979 F F F 0.1842234100000013 0.8627429399999968 0.5196628699999977 T T T 0.2743800599999986 0.5787506100000002 0.3584283200000016 F F F 0.0260264100000001 0.6436884000000020 0.3269922400000027 F F F 0.9239228100000005 0.5398424199999994 0.6803608700000012 T T T 0.5552696199999971 0.9891961000000009 0.1045214399999992 F F F 0.5728469399999980 0.0816433199999977 0.4415079799999972 F F F 0.8147349899999980 0.1962992699999973 0.2564969800000014 F F F 0.7821319199999976 0.2035566500000030 0.5570686599999988 T T T 0.6477965899999987 0.2382090300000002 0.1082845600000013 F F F 0.6561137899999991 0.3260761000000016 0.4102192400000035 F F F 0.8763818099999980 0.4462732499999973 0.2835662600000006 F F F 0.9214464300000031 0.4307012700000001 0.5860053600000015 T T T 0.9724209199999976 0.3307068800000010 0.1859030399999995 F F F 0.9437603399999972 0.3278803099999976 0.4871334099999984 F F F 0.7135698800000014 0.4066965499999995 0.1945571400000006 F F F 0.7038576899999995 0.4373859499999995 0.5143291999999988 T T T 0.7561068099999986 0.0988887299999988 0.3598368700000023 F F F 0.6635941299999999 0.1092630500000027 0.6531968899999967 T T T 0.5055627899999990 0.1873440099999968 0.3379306100000008 F F F 0.3892628500000015 0.1523341400000007 0.6616906400000033 T T T 0.5515020300000018 0.4903891499999986 0.1057287300000027 F F F 0.5851708499999972 0.5804137599999990 0.4380778800000016 F F F 0.8234597000000008 0.6970779099999973 0.2514380300000028 F F F 0.8367346900000001 0.7203973599999998 0.5861945199999994 T T T 0.6519124800000000 0.7372567099999969 0.1075207100000029 F F F 0.6457455099999976 0.8321116899999979 0.4109404200000029 F F F 0.8868701900000033 0.9460009900000017 0.2815826900000005 F F F 0.8804783400000034 0.9804602700000018 0.5951197099999987 T T T 0.9824086699999981 0.8360090099999979 0.1828756600000006 F F F 0.9339563300000009 0.8299884400000010 0.4860171899999983 F F F 0.7240767799999972 0.9109258399999973 0.1916428199999984 F F F 0.6904943899999978 0.9069186400000007 0.5192762799999997 T T T 0.7735225200000002 0.6234138299999969 0.3597865200000001 F F F 0.6716970299999971 0.5813678700000011 0.6531341900000029 T T T 0.5174881200000030 0.6828344400000006 0.3342259699999985 F F F 0.4285899300000011 0.6001382899999967 0.6740886400000008 T T T 0.5515685599999998 0.3524979000000030 0.6952165499999978 T T T 0.5377244299999973 0.2719828099999972 0.5831156500000034 T T T 0.8356361900000024 0.7829350900000023 0.6993904500000028 T T T 0.1212032999999977 0.3683928900000026 0.6734177200000033 T T T 0.1826243699999992 0.6499019700000019 0.6317843400000029 T T T 0.6745055499999992 0.5306354000000013 0.7618654400000011 T T T 0.4405834599999991 0.5751842399999987 0.7714957499999997 T T T 0.1004587400000005 0.1134540700000031 0.1074612299999984 F F F 0.1970317800000032 0.2992095500000005 0.0727406399999992 F F F 0.0932469400000002 0.6134932300000031 0.1097561899999988 F F F 0.2073457300000001 0.7895196999999996 0.0710592900000009 F F F 0.5896634699999979 0.0853248499999992 0.1082385400000021 F F F 0.6864069299999969 0.2654578599999979 0.0717815100000010 F F F 0.5899337800000026 0.5850271500000019 0.1085105499999983 F F F 0.6918956399999985 0.7631919199999970 0.0711048200000022 F F F 0.6116786600000026 0.2280810999999972 0.5609911100000033 T T T 0.0776531400000025 0.0145304300000006 0.6188865100000029 T T T 0.7753802800000003 0.8619270299999968 0.6954283299999986 T T T 0.1499032500000013 0.2721231599999996 0.6738106800000025 T T T 0.1308420900000016 0.6095425199999980 0.6630828600000029 T T T 0.7718860499999991 0.5272946300000001 0.7524700700000011 T T T 0.5041963899999971 0.6212333499999971 0.7978066100000021 T T T 0.3805636700000008 0.6378474799999978 0.7499352500000001 T T T 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00