iterations/neb0_image06_iter48_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 0.1245418299999983 0.1299614099999999 0.3860848400000023 F F F 0.3702109800000031 0.1238599599999972 0.3072205799999992 F F F 0.3031326400000012 0.0893950099999969 0.6093911899999966 T T T 0.0969210399999980 0.3974048800000034 0.1497453300000018 F F F 0.0899168799999970 0.3818589799999970 0.4626362300000011 F F F 0.3479602999999969 0.3707468799999987 0.2286985200000018 F F F 0.3422643099999974 0.3477171299999995 0.5368075000000019 T T T 0.1253471400000024 0.6310858699999997 0.3820429700000005 F F F 0.3761038199999973 0.6241558600000019 0.3067310899999995 F F F 0.3225089199999971 0.5927452999999971 0.6150033300000004 T T T 0.1100076999999970 0.8959195600000029 0.1466523400000028 F F F 0.0847789899999967 0.8758910900000032 0.4636329699999990 F F F 0.3561117300000021 0.8716506100000032 0.2285638600000013 F F F 0.3427729799999994 0.8406186400000024 0.5393479199999973 T T T 0.6212871199999981 0.1730968199999978 0.3867987699999986 F F F 0.8659579600000029 0.0988097400000001 0.3082702100000034 F F F 0.8107516999999973 0.1239803599999973 0.6175014100000027 T T T 0.5931576199999995 0.3689071900000016 0.1486073900000022 F F F 0.5965106800000015 0.4245866099999986 0.4610545900000034 F F F 0.8433933299999978 0.3474551700000035 0.2295562199999992 F F F 0.8349051400000036 0.3534975999999972 0.5360801899999998 T T T 0.6286658200000019 0.6787226499999974 0.3852147699999975 F F F 0.8723554099999973 0.6045265200000003 0.3051442699999996 F F F 0.8116904800000029 0.6580458199999981 0.6532520900000023 T T T 0.6004642099999984 0.8694327999999985 0.1476697800000011 F F F 0.5865308699999972 0.9247788200000002 0.4632950600000001 F F F 0.8534909199999987 0.8502067900000014 0.2265046099999992 F F F 0.8371670800000004 0.8557524599999979 0.5452952400000015 T T T 0.9632274499999980 0.3871016599999990 0.6507881499999968 T T T 0.5383683200000036 0.2275182799999982 0.6516116399999987 T T T 0.5788412899999997 0.5140107000000000 0.7163771000000025 T T T 0.0679636599999967 0.0171182200000004 0.1034224699999982 F F F 0.0778782300000032 0.0306369400000008 0.4385587700000002 F F F 0.2978498499999986 0.2426581799999994 0.2684848099999968 F F F 0.3020883499999982 0.1879211199999986 0.5527385899999970 T T T 0.1507935500000031 0.2705774599999984 0.1076716600000012 F F F 0.1525632900000033 0.2784710700000019 0.4150598100000025 F F F 0.4145498700000019 0.4914775900000024 0.2679622300000020 F F F 0.3554892300000034 0.4391042000000027 0.5947339299999967 T T T 0.4615616199999977 0.3108243000000002 0.1841621399999980 F F F 0.4448208399999984 0.3768349099999995 0.4807314299999987 F F F 0.2190948800000001 0.4374082300000026 0.1944771399999965 F F F 0.1955743799999965 0.4073417999999975 0.5135059300000009 T T T 0.2637194200000010 0.0721586700000003 0.3563705600000020 F F F 0.1511167999999969 0.0720006900000030 0.6374148499999990 T T T 0.0103929699999981 0.1465996299999972 0.3362026200000017 F F F 0.8964575500000009 0.2309839899999986 0.6585339199999964 T T T 0.0471680400000025 0.5222368000000017 0.1097856800000017 F F F 0.0672794500000009 0.5289927500000005 0.4313432699999993 F F F 0.3047027300000025 0.7440573700000002 0.2683083499999981 F F F 0.3781034000000005 0.6895191799999978 0.5634802699999995 T T T 0.1621817199999995 0.7645187700000022 0.1067302000000012 F F F 0.1404247099999978 0.7801910599999999 0.4122013400000029 F F F 0.4181342600000022 0.9941488999999990 0.2683759100000032 F F F 0.3746909899999977 0.9451590999999979 0.5915724299999994 T T T 0.4729793400000020 0.8113041800000005 0.1856697400000016 F F F 0.4362205500000016 0.8721426099999974 0.4837141400000036 F F F 0.2299005400000027 0.9368839400000013 0.1922477999999970 F F F 0.1840102500000000 0.8638618499999993 0.5197034700000032 T T T 0.2734632499999989 0.5792714099999969 0.3584980400000006 F F F 0.0251096000000004 0.6442091999999988 0.3270619600000018 F F F 0.9191831600000029 0.5373368799999980 0.6791330799999997 T T T 0.5543528099999975 0.9897168999999977 0.1045911599999982 F F F 0.5719301299999984 0.0821641200000016 0.4415777000000034 F F F 0.8138181799999984 0.1968200700000011 0.2565667000000005 F F F 0.7824109100000030 0.2010359599999987 0.5562080699999967 T T T 0.6468797799999990 0.2387298299999969 0.1083542800000004 F F F 0.6551969799999995 0.3265968999999984 0.4102889600000026 F F F 0.8754649999999984 0.4467940500000012 0.2836359799999997 F F F 0.9198943000000028 0.4288841899999980 0.5858473600000025 T T T 0.9715041099999979 0.3312276799999978 0.1859727599999985 F F F 0.9428435299999975 0.3284011100000015 0.4872031299999975 F F F 0.7126530700000018 0.4072173500000034 0.1946268599999996 F F F 0.7030469299999993 0.4368079899999984 0.5143832600000025 T T T 0.7551899999999989 0.0994095300000026 0.3599065900000014 F F F 0.6656540899999968 0.1101895899999974 0.6531528100000017 T T T 0.5046459799999994 0.1878648100000007 0.3380003299999998 F F F 0.3924292800000018 0.1503779800000018 0.6630347600000022 T T T 0.5505852200000021 0.4909099500000025 0.1057984500000018 F F F 0.5842540399999976 0.5809345600000029 0.4381476000000006 F F F 0.8225428900000011 0.6975987100000012 0.2515077500000018 F F F 0.8285813099999970 0.7176305500000026 0.5864370899999969 T T T 0.6509956700000004 0.7377775100000008 0.1075904300000019 F F F 0.6448286999999979 0.8326324900000017 0.4110101400000019 F F F 0.8859533799999966 0.9465217899999985 0.2816524099999995 F F F 0.8814048600000035 0.9787219299999990 0.5946312199999966 T T T 0.9814918599999984 0.8365298100000018 0.1829453799999996 F F F 0.9330395200000012 0.8305092399999978 0.4860869099999974 F F F 0.7231599699999975 0.9114466400000012 0.1917125399999975 F F F 0.6898148599999985 0.9067642099999986 0.5191772000000014 T T T 0.7726057100000006 0.6239346300000008 0.3598562399999992 F F F 0.6605422700000005 0.5902065300000032 0.6616592299999979 T T T 0.5165713100000033 0.6833552399999974 0.3342956899999976 F F F 0.4108873799999984 0.6010090199999993 0.6749835600000011 T T T 0.5437052999999992 0.3548547799999966 0.6954119899999966 T T T 0.5405421199999978 0.2749634799999967 0.5835194499999972 T T T 0.8329619300000033 0.7829233599999981 0.6999110499999972 T T T 0.1198224800000034 0.3675399199999987 0.6729898899999966 T T T 0.1688810300000014 0.6486433299999987 0.6282469300000031 T T T 0.6964322500000009 0.4825570799999994 0.7672477500000028 T T T 0.4695498999999970 0.5946369600000025 0.7657090599999989 T T T 0.0995419300000009 0.1139748699999998 0.1075309499999975 F F F 0.1961149699999964 0.2997303499999973 0.0728103599999983 F F F 0.0923301300000006 0.6140140299999999 0.1098259099999979 F F F 0.2064289200000005 0.7900405000000035 0.0711290099999999 F F F 0.5887466599999982 0.0858456500000031 0.1083082600000012 F F F 0.6854901199999972 0.2659786600000018 0.0718512300000000 F F F 0.5890169700000030 0.5855479499999987 0.1085802699999974 F F F 0.6909788299999988 0.7637127200000009 0.0711745400000012 F F F 0.6125009200000022 0.2276594499999973 0.5614099900000014 T T T 0.0815188799999973 0.0153310500000003 0.6189927599999976 T T T 0.7686817599999998 0.8588810400000000 0.6954495000000023 T T T 0.1477112099999971 0.2709639500000023 0.6742648900000034 T T T 0.1152664399999992 0.6141260599999967 0.6602837800000003 T T T 0.7824154199999995 0.5322952100000009 0.7648545200000001 T T T 0.5089081100000001 0.6040424500000015 0.8029133799999997 T T T 0.3850978299999994 0.6411577200000025 0.7127012899999983 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