iterations/neb0_image01_iter45_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
  0.1291258799999966  0.1273574200000027  0.3857362400000000   F   F   F
  0.3747950300000014  0.1212559700000000  0.3068719799999968   F   F   F
  0.3021092600000017  0.0874329099999969  0.6083845599999975   T   T   T
  0.1015050900000034  0.3948008899999991  0.1493967299999994   F   F   F
  0.0945009300000024  0.3792549899999997  0.4622876299999987   F   F   F
  0.3525443500000023  0.3681428900000014  0.2283499199999994   F   F   F
  0.3462299500000015  0.3442155400000004  0.5361506400000025   T   T   T
  0.1299311900000006  0.6284818800000025  0.3816943699999982   F   F   F
  0.3806878700000027  0.6215518699999976  0.3063824899999972   F   F   F
  0.3320303599999974  0.5882893799999991  0.6185453300000034   T   T   T
  0.1145917500000024  0.8933155699999986  0.1463037400000005   F   F   F
  0.0893630400000021  0.8732870999999989  0.4632843699999967   F   F   F
  0.3606957800000004  0.8690466199999989  0.2282152599999989   F   F   F
  0.3477602700000020  0.8376248599999983  0.5394118299999988   T   T   T
  0.6258711700000035  0.1704928300000006  0.3864501700000034   F   F   F
  0.8705420100000012  0.0962057500000029  0.3079216100000011   F   F   F
  0.8146917999999985  0.1212548499999997  0.6167191700000032   T   T   T
  0.5977416699999978  0.3663031999999973  0.1482587899999999   F   F   F
  0.6010947299999998  0.4219826200000014  0.4607059900000010   F   F   F
  0.8479773800000032  0.3448511799999991  0.2292076199999968   F   F   F
  0.8402042900000026  0.3527339600000019  0.5358679200000012   T   T   T
  0.6332498700000002  0.6761186600000002  0.3848661700000022   F   F   F
  0.8769394600000027  0.6019225300000031  0.3047956699999972   F   F   F
  0.8179064799999978  0.6547547600000030  0.6495819200000028   T   T   T
  0.6050482599999967  0.8668288100000012  0.1473211799999987   F   F   F
  0.5911149200000025  0.9221748300000030  0.4629464599999977   F   F   F
  0.8580749699999970  0.8476027999999971  0.2261560099999969   F   F   F
  0.8431939299999982  0.8553970700000022  0.5443743900000015   T   T   T
  0.9653920900000017  0.3856690000000000  0.6512655000000009   T   T   T
  0.5433441099999996  0.2158626499999983  0.6474286799999973   T   T   T
  0.5661029600000020  0.5143809500000032  0.6934493300000000   T   T   T
  0.0725477100000020  0.0145142300000032  0.1030738700000029   F   F   F
  0.0824622800000014  0.0280329499999965  0.4382101699999978   F   F   F
  0.3024338999999969  0.2400541900000022  0.2681362100000015   F   F   F
  0.2976984100000024  0.1855839600000024  0.5516567399999985   T   T   T
  0.1553776000000013  0.2679734700000012  0.1073230599999988   F   F   F
  0.1571473400000016  0.2758670799999976  0.4147112100000001   F   F   F
  0.4191339200000002  0.4888735999999980  0.2676136299999996   F   F   F
  0.3611160199999972  0.4348887200000036  0.5947548899999973   T   T   T
  0.4661456700000031  0.3082203100000029  0.1838135400000027   F   F   F
  0.4494048899999967  0.3742309200000022  0.4803828300000035   F   F   F
  0.2236789299999984  0.4348042399999983  0.1941285400000012   F   F   F
  0.2002596700000012  0.4071500499999985  0.5130575600000000   T   T   T
  0.2683034699999993  0.0695546800000031  0.3560219599999996   F   F   F
  0.1516960200000028  0.0682684399999971  0.6376580900000022   T   T   T
  0.0149770200000034  0.1439956400000000  0.3358540199999993   F   F   F
  0.8970327199999986  0.2293075500000015  0.6586609399999972   T   T   T
  0.0517520900000008  0.5196328099999974  0.1094370799999993   F   F   F
  0.0718634999999992  0.5263887600000032  0.4309946699999969   F   F   F
  0.3092867800000008  0.7414533800000029  0.2679597500000028   F   F   F
  0.3832940699999980  0.6884780500000005  0.5664598899999973   T   T   T
  0.1667657699999978  0.7619147799999979  0.1063815999999989   F   F   F
  0.1450087600000032  0.7775870700000027  0.4118527400000005   F   F   F
  0.4227183100000005  0.9915449100000018  0.2680273100000008   F   F   F
  0.3778749399999981  0.9451870799999966  0.5909730500000023   T   T   T
  0.4775633900000003  0.8087001900000033  0.1853211399999992   F   F   F
  0.4408045999999999  0.8695386200000002  0.4833655400000012   F   F   F
  0.2344845900000010  0.9342799499999970  0.1918992000000017   F   F   F
  0.1887637600000005  0.8605092499999998  0.5193487599999997   T   T   T
  0.2780472999999972  0.5766674199999997  0.3581494399999983   F   F   F
  0.0296936499999987  0.6416052100000016  0.3267133599999994   F   F   F
  0.9170682299999982  0.5338270399999985  0.6799146299999990   T   T   T
  0.5589368600000029  0.9871129100000005  0.1042425600000030   F   F   F
  0.5765141799999967  0.0795601299999973  0.4412291000000010   F   F   F
  0.8184022299999967  0.1942160799999968  0.2562180999999981   F   F   F
  0.7861436299999980  0.2009487799999974  0.5561577300000025   T   T   T
  0.6514638299999973  0.2361258399999997  0.1080056799999980   F   F   F
  0.6597810299999978  0.3239929100000012  0.4099403600000002   F   F   F
  0.8800490499999967  0.4441900599999968  0.2832873799999973   F   F   F
  0.9262181599999977  0.4270270000000025  0.5857344300000022   T   T   T
  0.9760881600000033  0.3286236900000006  0.1856241600000033   F   F   F
  0.9474275800000029  0.3257971199999972  0.4868545300000022   F   F   F
  0.7172371200000001  0.4046133599999990  0.1942782599999973   F   F   F
  0.7074504099999999  0.4350173899999987  0.5142275500000011   T   T   T
  0.7597740499999972  0.0968055399999983  0.3595579899999990   F   F   F
  0.6677176500000002  0.0984817499999977  0.6501771599999984   T   T   T
  0.5092300299999977  0.1852608200000034  0.3376517299999975   F   F   F
  0.3932670299999970  0.1520179700000028  0.6613010000000017   T   T   T
  0.5551692700000004  0.4883059599999982  0.1054498499999994   F   F   F
  0.5888380900000030  0.5783305699999985  0.4377989999999983   F   F   F
  0.8271269399999994  0.6949947199999968  0.2511591499999994   F   F   F
  0.8442848400000003  0.7174526700000001  0.5847192800000016   T   T   T
  0.6555797199999986  0.7351735200000036  0.1072418299999995   F   F   F
  0.6494127500000033  0.8300284999999974  0.4106615399999995   F   F   F
  0.8905374300000020  0.9439178000000013  0.2813038099999972   F   F   F
  0.8875554999999977  0.9780801900000000  0.5935922800000029   T   T   T
  0.9860759099999967  0.8339258199999975  0.1825967799999972   F   F   F
  0.9376235699999995  0.8279052500000006  0.4857383100000021   F   F   F
  0.7277440200000029  0.9088426499999969  0.1913639400000022   F   F   F
  0.6945399100000031  0.9052667500000027  0.5189937000000029   T   T   T
  0.7771897599999988  0.6213306399999965  0.3595076399999968   F   F   F
  0.6686425600000021  0.5800030500000020  0.6455754899999988   T   T   T
  0.5211553600000016  0.6807512500000001  0.3339470900000023   F   F   F
  0.4180267699999973  0.5870628600000032  0.6796805000000035   T   T   T
  0.5714458400000026  0.3461939600000008  0.6886329499999988   T   T   T
  0.5388542399999992  0.2605290999999994  0.5793075099999996   T   T   T
  0.8269708899999983  0.7756863400000000  0.6979705099999975   T   T   T
  0.1213827400000014  0.3668967199999997  0.6742676900000006   T   T   T
  0.1773352000000017  0.6430340599999980  0.6322475799999978   T   T   T
  0.6093858999999995  0.5518703899999977  0.7591645700000029   T   T   T
  0.3630424500000018  0.6939702600000004  0.7988088299999987   T   T   T
  0.1041259799999992  0.1113708800000026  0.1071823500000022   F   F   F
  0.2006990200000018  0.2971263600000000  0.0724617600000030   F   F   F
  0.0969141799999989  0.6114100400000027  0.1094773100000026   F   F   F
  0.2110129699999987  0.7874365099999991  0.0707804099999976   F   F   F
  0.5933307100000036  0.0832416599999988  0.1079596599999988   F   F   F
  0.6900741700000026  0.2633746699999975  0.0715026299999977   F   F   F
  0.5936010200000013  0.5829439600000015  0.1082316700000021   F   F   F
  0.6955628799999971  0.7611087299999966  0.0708259399999989   F   F   F
  0.6158362099999977  0.2234111200000015  0.5569487400000028   T   T   T
  0.0813417999999970  0.0112891599999969  0.6197118600000024   T   T   T
  0.7667902800000022  0.8547367999999977  0.6943914100000015   T   T   T
  0.1508777900000027  0.2710654400000010  0.6766246199999983   T   T   T
  0.1311583399999989  0.6091834500000033  0.6662851000000032   T   T   T
  0.7052895300000017  0.5392053300000015  0.7694823599999978   T   T   T
  0.4513558499999988  0.6448978299999979  0.8009934900000033   T   T   T
  0.3440771200000015  0.6953825699999996  0.7583667000000034   T   T   T
 
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