iterations/neb0_image05_iter78_CONTCAR output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running

No 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
  0.3013216299999968  0.0878278899999998  0.6080860000000001   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
  0.3427261699999988  0.3449585799999966  0.5361260700000017   T   T   T
  0.1262639500000020  0.6305650700000029  0.3819732500000015   F   F   F
  0.3770206299999970  0.6236350599999980  0.3066613700000005   F   F   F
  0.3349733200000031  0.5909190599999974  0.6161381499999976   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
  0.3434669700000015  0.8384964800000034  0.5388648300000014   T   T   T
  0.6222039299999977  0.1725760200000011  0.3867290499999996   F   F   F
  0.8668747700000026  0.0982889400000033  0.3082004899999973   F   F   F
  0.8096865899999983  0.1252398900000031  0.6180000399999983   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
  0.8363812199999998  0.3548491600000006  0.5361105400000028   T   T   T
  0.6295826300000016  0.6782018500000007  0.3851450499999984   F   F   F
  0.8732722199999969  0.6040057200000035  0.3050745500000005   F   F   F
  0.8180977499999997  0.6596003300000035  0.6523375599999994   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
  0.8385509000000013  0.8574555300000029  0.5450728499999968   T   T   T
  0.9647480400000035  0.3885782500000019  0.6509090699999973   T   T   T
  0.5370605900000029  0.2254479799999984  0.6510097299999984   T   T   T
  0.5681214299999979  0.5197833000000003  0.7050637099999975   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
  0.3003881899999996  0.1847985100000002  0.5509250400000028   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
  0.3523517799999993  0.4344106200000013  0.5949142099999989   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
  0.1957062199999982  0.4059095599999978  0.5136384699999965   T   T   T
  0.2646362300000007  0.0716378700000035  0.3563008400000029   F   F   F
  0.1492660600000022  0.0706101399999994  0.6366549800000030   T   T   T
  0.0113097799999977  0.1460788300000004  0.3361329000000026   F   F   F
  0.8963070400000035  0.2324415200000018  0.6590191900000022   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
  0.3809082499999974  0.6872095299999970  0.5621650000000002   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
  0.3739105200000026  0.9428375199999977  0.5916288000000023   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
  0.1844112899999999  0.8621433300000021  0.5195457599999997   T   T   T
  0.2743800599999986  0.5787506100000002  0.3584283200000016   F   F   F
  0.0260264100000001  0.6436884000000020  0.3269922400000027   F   F   F
  0.9238419100000002  0.5390526999999992  0.6803461399999975   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
  0.7824299099999976  0.2032323000000034  0.5569119399999991   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
  0.9212688200000017  0.4303522399999977  0.5859299500000006   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
  0.7039307200000025  0.4374371199999985  0.5143584300000015   T   T   T
  0.7561068099999986  0.0988887299999988  0.3598368700000023   F   F   F
  0.6640941599999977  0.1090250700000013  0.6532173900000018   T   T   T
  0.5055627899999990  0.1873440099999968  0.3379306100000008   F   F   F
  0.3894203600000026  0.1518096599999978  0.6616607099999996   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
  0.8357288799999978  0.7200575299999983  0.5861535700000005   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
  0.8804204300000009  0.9799308899999986  0.5951587500000031   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
  0.6903671700000018  0.9067069900000035  0.5191985399999979   T   T   T
  0.7735225200000002  0.6234138299999969  0.3597865200000001   F   F   F
  0.6709877099999986  0.5823547800000028  0.6537132600000035   T   T   T
  0.5174881200000030  0.6828344400000006  0.3342259699999985   F   F   F
  0.4296938600000004  0.5984209000000007  0.6734952300000003   T   T   T
  0.5505238599999984  0.3516335899999987  0.6952529499999969   T   T   T
  0.5379747499999965  0.2713611400000033  0.5828099499999979   T   T   T
  0.8352203800000026  0.7832335900000018  0.6996647599999974   T   T   T
  0.1208876000000032  0.3683817300000030  0.6733562599999985   T   T   T
  0.1823483499999980  0.6498898099999977  0.6317852199999976   T   T   T
  0.6744413699999967  0.5284372200000007  0.7625914500000022   T   T   T
  0.4406788499999976  0.5775559000000001  0.7715857299999982   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
  0.6117714599999999  0.2274487899999968  0.5609432500000011   T   T   T
  0.0780231099999966  0.0146592400000003  0.6189596299999991   T   T   T
  0.7743081200000006  0.8614826800000017  0.6953045400000022   T   T   T
  0.1492187699999974  0.2719300300000000  0.6738142999999965   T   T   T
  0.1301774300000034  0.6098892899999981  0.6629071500000023   T   T   T
  0.7718038800000002  0.5277747299999973  0.7529488099999995   T   T   T
  0.5033370900000023  0.6235198899999972  0.7972237199999981   T   T   T
  0.3813519099999994  0.6404140900000002  0.7496568899999971   T   T   T
 
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