iterations/neb0_image03_iter80_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 0.1272922599999973 0.1283990100000025 0.3858756799999981 F F F 0.3729614100000020 0.1222975599999998 0.3070114200000020 F F F 0.2993767199999979 0.0872782799999996 0.6076603799999987 T T T 0.0996714699999970 0.3958424799999989 0.1495361699999975 F F F 0.0926673100000031 0.3802965799999996 0.4624270699999968 F F F 0.3507107300000030 0.3691844800000013 0.2284893599999975 F F F 0.3443803700000032 0.3449211599999984 0.5360837899999993 T T T 0.1280975700000013 0.6295234700000023 0.3818338100000034 F F F 0.3788542500000034 0.6225934599999974 0.3065219300000024 F F F 0.3375793399999978 0.5895198199999996 0.6188918300000026 T T T 0.1127581300000031 0.8943571599999984 0.1464431799999986 F F F 0.0875294200000027 0.8743286899999987 0.4634238100000019 F F F 0.3588621600000010 0.8700882099999987 0.2283546999999970 F F F 0.3463197499999993 0.8364655900000031 0.5393042899999969 T T T 0.6240375499999971 0.1715344200000004 0.3865896100000015 F F F 0.8687083900000019 0.0972473400000027 0.3080610499999992 F F F 0.8140978300000015 0.1232291999999973 0.6170529899999977 T T T 0.5959080499999985 0.3673447899999971 0.1483982299999980 F F F 0.5992611100000005 0.4230242100000012 0.4608454299999991 F F F 0.8461437599999968 0.3458927699999990 0.2293470600000020 F F F 0.8387482300000002 0.3548592200000016 0.5360281099999966 T T T 0.6314162500000009 0.6771602500000000 0.3850056100000003 F F F 0.8751058400000034 0.6029641200000029 0.3049351100000024 F F F 0.8229791799999973 0.6540084499999992 0.6487017899999969 T T T 0.6032146399999974 0.8678704000000010 0.1474606199999968 F F F 0.5892813000000032 0.9232164200000028 0.4630859000000029 F F F 0.8562413499999977 0.8486443899999969 0.2262954500000021 F F F 0.8422243099999989 0.8576383099999987 0.5443985799999993 T T T 0.9674330200000014 0.3869879499999982 0.6508806300000032 T T T 0.5418256499999998 0.2122776699999989 0.6472263300000023 T T T 0.5766758800000034 0.5091932099999994 0.6916341200000033 T T T 0.0707140900000027 0.0155558200000030 0.1032133100000010 F F F 0.0806286600000021 0.0290745400000034 0.4383496100000031 F F F 0.3006002799999976 0.2410957800000020 0.2682756499999996 F F F 0.2968357499999996 0.1856129000000024 0.5509170699999970 T T T 0.1535439800000020 0.2690150600000010 0.1074624999999969 F F F 0.1553137200000023 0.2769086699999974 0.4148506499999982 F F F 0.4173003000000008 0.4899151899999978 0.2677530699999977 F F F 0.3588407900000021 0.4353543000000002 0.5946364400000022 T T T 0.4643120499999966 0.3092619000000028 0.1839529800000008 F F F 0.4475712699999974 0.3752725100000021 0.4805222700000016 F F F 0.2218453099999991 0.4358458299999981 0.1942679799999993 F F F 0.1981560400000006 0.4075595300000003 0.5132883400000026 T T T 0.2664698500000000 0.0705962700000029 0.3561613999999977 F F F 0.1479274000000004 0.0704253299999991 0.6362379999999987 T T T 0.0131433999999970 0.1450372299999998 0.3359934599999974 F F F 0.8948759700000011 0.2323939500000023 0.6591342400000002 T T T 0.0499184700000015 0.5206743999999972 0.1095765199999974 F F F 0.0700298799999999 0.5274303500000030 0.4311341100000021 F F F 0.3074531600000014 0.7424949700000028 0.2680991900000009 F F F 0.3870659900000035 0.6886404199999987 0.5662069400000007 T T T 0.1649321499999985 0.7629563699999977 0.1065210399999970 F F F 0.1431751399999968 0.7786286600000025 0.4119921799999986 F F F 0.4208846900000012 0.9925865000000016 0.2681667499999989 F F F 0.3741309299999998 0.9443488000000002 0.5908645100000030 T T T 0.4757297700000009 0.8097417800000031 0.1854605799999973 F F F 0.4389709800000006 0.8705802100000000 0.4835049799999993 F F F 0.2326509700000017 0.9353215399999968 0.1920386399999998 F F F 0.1869229500000031 0.8563870699999967 0.5192793399999971 T T T 0.2762136799999979 0.5777090099999995 0.3582888800000035 F F F 0.0278600299999994 0.6426468000000014 0.3268527999999975 F F F 0.9255383799999990 0.5369733599999975 0.6799214799999973 T T T 0.5571032400000036 0.9881545000000003 0.1043820000000011 F F F 0.5746805599999973 0.0806017199999971 0.4413685399999991 F F F 0.8165686099999974 0.1952576699999966 0.2563575400000033 F F F 0.7853359300000022 0.2032289300000016 0.5566533699999994 T T T 0.6496302099999980 0.2371674299999995 0.1081451200000032 F F F 0.6579474099999985 0.3250345000000010 0.4100797999999983 F F F 0.8782154299999974 0.4452316499999966 0.2834268200000025 F F F 0.9257401899999991 0.4293333099999970 0.5856464100000025 T T T 0.9742545399999969 0.3296652800000004 0.1857636000000014 F F F 0.9455939599999965 0.3268387099999970 0.4869939700000003 F F F 0.7154035000000007 0.4056549499999988 0.1944177000000025 F F F 0.7055887599999977 0.4362944200000030 0.5143466399999994 T T T 0.7579404299999979 0.0978471299999981 0.3596974299999971 F F F 0.6673294100000007 0.0962627999999981 0.6500385499999979 T T T 0.5073964099999984 0.1863024100000032 0.3377911700000027 F F F 0.3909747699999997 0.1501016500000034 0.6608313500000023 T T T 0.5533356500000011 0.4893475499999980 0.1055892899999975 F F F 0.5870044699999966 0.5793721599999984 0.4379384400000035 F F F 0.8252933200000001 0.6960363099999967 0.2512985899999975 F F F 0.8472014700000017 0.7199890999999994 0.5845280799999983 T T T 0.6537460999999993 0.7362151100000034 0.1073812699999976 F F F 0.6475791299999969 0.8310700899999972 0.4108009799999977 F F F 0.8887038100000026 0.9449593900000011 0.2814432500000024 F F F 0.8875476999999989 0.9803008399999982 0.5935910299999989 T T T 0.9842422899999974 0.8349674099999973 0.1827362200000024 F F F 0.9357899500000002 0.8289468400000004 0.4858777500000002 F F F 0.7259103999999965 0.9098842399999967 0.1915033800000003 F F F 0.6929542199999972 0.9064226400000024 0.5192074899999994 T T T 0.7753561399999995 0.6223722300000034 0.3596470800000020 F F F 0.6788782499999968 0.5694726299999999 0.6423003299999976 T T T 0.5193217400000023 0.6817928400000000 0.3340865300000004 F F F 0.4303006900000028 0.5864914100000007 0.6783769899999967 T T T 0.5710976499999987 0.3413610200000008 0.6887394099999966 T T T 0.5373229400000028 0.2589686299999983 0.5794202299999966 T T T 0.8260137600000022 0.7731088199999974 0.6980477299999990 T T T 0.1240724099999966 0.3649533199999979 0.6722783100000029 T T T 0.1862783699999966 0.6487027800000007 0.6352168199999966 T T T 0.6330556099999995 0.5468107599999996 0.7556640500000000 T T T 0.3977271600000023 0.6515139600000026 0.7971889499999989 T T T 0.1022923599999999 0.1124124700000024 0.1073217900000003 F F F 0.1988654000000025 0.2981679499999998 0.0726012000000011 F F F 0.0950805599999995 0.6124516300000025 0.1096167500000007 F F F 0.2091793499999994 0.7884780999999990 0.0709198500000028 F F F 0.5914970899999972 0.0842832499999986 0.1080990999999969 F F F 0.6882405500000033 0.2644162599999973 0.0716420700000029 F F F 0.5917674000000019 0.5839855500000013 0.1083711100000002 F F F 0.6937292599999978 0.7621503200000035 0.0709653799999970 F F F 0.6154569799999976 0.2239605299999994 0.5571740800000029 T T T 0.0772463200000004 0.0127271500000035 0.6187989900000019 T T T 0.7696617699999990 0.8548576199999971 0.6944243499999985 T T T 0.1506727699999999 0.2682144099999988 0.6746465700000002 T T T 0.1383261599999983 0.6096071500000022 0.6678641399999989 T T T 0.7320423600000012 0.5444586999999999 0.7602398100000016 T T T 0.4942971700000030 0.6293121599999978 0.8020844300000007 T T T 0.3919024799999988 0.6581242600000010 0.7553739399999984 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 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