iterations/neb0_image02_iter20.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.351086518546 0.555073606298 0.421952510112} C1 1 1
14 {} {0.332017491694 0.522026261809 0.532990513287} Si1 2 1
14 {} {0.406315681643 0.597224431995 0.417724617225} Si2 3 1
8 {} {0.335339145785 0.582260147215 0.608249359014} O1 4 1
8 {} {0.279103193199 0.500000421284 0.524972225397} O2 5 1
6 {} {0.363689179221 0.446074500774 0.568371147149} C2 6 1
6 {} {0.455417193292 0.539628544553 0.411445236226} C3 7 1
8 {} {0.407929723123 0.641640933418 0.512794165588} O3 8 1
8 {} {0.406641348215 0.648161475798 0.329978751182} O4 9 1
14 {} {0.226772844014 0.505649870024 0.555588173764} Si3 10 1
7 {} {0.207158677522 0.426935705515 0.587028884632} N1 11 1
14 {} {0.171143532938 0.422680521117 0.678929755754} Si4 12 1
14 {} {0.222771471509 0.356947666807 0.522986703477} Si5 13 1
7 {} {0.22397792141 0.369227908704 0.409345471075} N2 14 1
7 {} {0.12359593891 0.470963403886 0.671816893073} N3 15 1
1 {} {0.350659918319 0.514650038142 0.371894914028} H1 16 1
1 {} {0.326148556446 0.592210326988 0.399884212362} H2 17 1
1 {} {0.359106935811 0.614471665558 0.595112105141} H3 18 1
1 {} {0.360370295679 0.405076465757 0.51988057745} H4 19 1
1 {} {0.351037108245 0.428007761293 0.632883866148} H5 20 1
1 {} {0.399395970078 0.457089921241 0.576627237152} H6 21 1
1 {} {0.487190249179 0.567270214575 0.410683093073} H7 22 1
1 {} {0.453996159623 0.509037303099 0.35048473915} H8 23 1
1 {} {0.456384396544 0.505457600613 0.468868916981} H9 24 1
1 {} {0.433173864118 0.670998966084 0.523069385288} H10 25 1
1 {} {0.435007215454 0.656869637555 0.301108806809} H11 26 1
1 {} {0.221044126721 0.551348537331 0.633567165752} H12 27 1
1 {} {0.201307830636 0.532280399213 0.477855626834} H13 28 1
1 {} {0.158285222394 0.350996177774 0.687102037244} H14 29 1
1 {} {0.194207434341 0.447067317603 0.760793939104} H15 30 1
1 {} {0.26869489257 0.335290111376 0.547941256745} H16 31 1
1 {} {0.189640036424 0.303570915602 0.543379377777} H17 32 1
1 {} {0.25041652746 0.393340632145 0.381495485974} H18 33 1
1 {} {0.195493012864 0.380046739719 0.375468577302} H19 34 1
1 {} {0.123450223921 0.518610047693 0.695468860761} H20 35 1
1 {} {0.100960464178 0.465030775818 0.621986765928} H21 36 1
6 {} {0.590860917492 0.327623343569 0.309983847112} C4 37 1
14 {} {0.586073344368 0.361075765837 0.42699779948} Si6 38 1
14 {} {0.574914883796 0.238547219368 0.292018757965} Si7 39 1
8 {} {0.614699421261 0.311989927726 0.495034869741} O5 40 1
8 {} {0.608747879321 0.436096441035 0.431994797063} O6 41 1
6 {} {0.526829497451 0.369882177864 0.46358881696} C5 42 1
6 {} {0.514032254424 0.22784810138 0.268429975486} C6 43 1
8 {} {0.590146252462 0.199863244512 0.386291086946} O7 44 1
8 {} {0.604681440341 0.201693462912 0.212091198592} O8 45 1
14 {} {0.652456801845 0.480967943073 0.460695002455} Si8 46 1
7 {} {0.63696910351 0.562072377815 0.487710322029} N4 47 1
14 {} {0.643295382466 0.589709710773 0.598045633694} Si9 48 1
14 {} {0.613046465252 0.61570239989 0.408475209832} Si10 49 1
7 {} {0.624112099695 0.596348464372 0.299239998031} N5 50 1
7 {} {0.696329012506 0.609667868293 0.634574372827} N6 51 1
1 {} {0.571443686169 0.359393688775 0.264022040494} H22 52 1
1 {} {0.626195242545 0.33274041208 0.290403329967} H23 53 1
1 {} {0.613177007191 0.264911883568 0.477469772144} H24 54 1
1 {} {0.507718033148 0.402860235866 0.419006051778} H25 55 1
1 {} {0.525594836046 0.391328717181 0.531105197303} H26 56 1
1 {} {0.510027302478 0.320981746765 0.465901642948} H27 57 1
1 {} {0.504733488727 0.174727401689 0.263826247987} H28 58 1
1 {} {0.50472506512 0.252011984964 0.205099571296} H29 59 1
1 {} {0.493614927204 0.25070828616 0.321221122406} H30 60 1
1 {} {0.592952186229 0.151551314159 0.384006521714} H31 61 1
1 {} {0.59143317102 0.197527521303 0.1534639881} H32 62 1
1 {} {0.67448343131 0.452251137019 0.541296380604} H33 63 1
1 {} {0.6841354764 0.480617213626 0.383962267278} H34 64 1
1 {} {0.61592872563 0.651797821186 0.604618815607} H35 65 1
1 {} {0.627076474481 0.536759378356 0.659656526313} H36 66 1
1 {} {0.563223801066 0.615015645171 0.416315075223} H37 67 1
1 {} {0.630032586512 0.684568631807 0.42662502882} H38 68 1
1 {} {0.607704711423 0.558074741097 0.268973893262} H39 69 1
1 {} {0.655765951532 0.59999557952 0.274756020355} H40 70 1
1 {} {0.717563307973 0.572382628849 0.652212827266} H41 71 1
1 {} {0.713177500725 0.648614955561 0.607240936946} H42 72 1
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@Columns Bond
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