iterations/neb0_image04_iter9.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_image04
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
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@data
6 {} {0.354805582533 0.545430877571 0.422456487209} C1 1 1
14 {} {0.335732443315 0.512425324483 0.533470987074} Si1 2 1
14 {} {0.409987498858 0.587657684015 0.418231056365} Si2 3 1
8 {} {0.339022988845 0.572647159758 0.608727062616} O1 4 1
8 {} {0.282788395819 0.490376785279 0.525542601179} O2 5 1
6 {} {0.367396420327 0.436466606398 0.568890851982} C2 6 1
6 {} {0.458990529695 0.53017891294 0.411920277127} C3 7 1
8 {} {0.411646330103 0.631950188078 0.513350528832} O3 8 1
8 {} {0.41033371915 0.638536433491 0.330457932878} O4 9 1
14 {} {0.230517257807 0.496000982231 0.556131832416} Si3 10 1
7 {} {0.210861402872 0.417310028963 0.587590514277} N1 11 1
14 {} {0.174830920794 0.413003451516 0.679460469263} Si4 12 1
14 {} {0.226447094184 0.347272264383 0.523607236888} Si5 13 1
7 {} {0.227678024011 0.359628554748 0.409996219899} N2 14 1
7 {} {0.127299870595 0.461307354312 0.672288786786} N3 15 1
1 {} {0.35435028817 0.505008735202 0.37240521788} H1 16 1
1 {} {0.329871984473 0.582569348944 0.400434858697} H2 17 1
1 {} {0.362790961395 0.604845440892 0.595684850955} H3 18 1
1 {} {0.364066138677 0.395462003082 0.520398702027} H4 19 1
1 {} {0.354721526626 0.418397507936 0.633387703581} H5 20 1
1 {} {0.403116430809 0.447440706825 0.577168971104} H6 21 1
1 {} {0.490850537942 0.557634044532 0.411240086904} H7 22 1
1 {} {0.45761610579 0.499454694306 0.351041220778} H8 23 1
1 {} {0.459963938725 0.496041180222 0.469324676255} H9 24 1
1 {} {0.436880516431 0.661302200062 0.523607372258} H10 25 1
1 {} {0.438706899129 0.647271517521 0.301698043917} H11 26 1
1 {} {0.224732251657 0.541701545817 0.634135358346} H12 27 1
1 {} {0.204998238535 0.522613963041 0.478433325135} H13 28 1
1 {} {0.161951900968 0.341294973873 0.687587186477} H14 29 1
1 {} {0.197869911316 0.437347235591 0.761335532302} H15 30 1
1 {} {0.272376091348 0.325639356663 0.548534080222} H16 31 1
1 {} {0.193324111577 0.293911145537 0.543938932689} H17 32 1
1 {} {0.254105212872 0.383687293066 0.382104039024} H18 33 1
1 {} {0.199207532907 0.370366302153 0.376044757331} H19 34 1
1 {} {0.127130317753 0.508912383123 0.696023427255} H20 35 1
1 {} {0.104646926631 0.455374364881 0.622495010747} H21 36 1
6 {} {0.58717723744 0.337254798801 0.30943395201} C4 37 1
14 {} {0.58241255756 0.370736429933 0.42645566382} Si6 38 1
14 {} {0.571223922398 0.248192703304 0.291546323397} Si7 39 1
8 {} {0.611072655513 0.321700401863 0.494469528879} O5 40 1
8 {} {0.60500984723 0.445792084237 0.431401978315} O6 41 1
6 {} {0.523244506991 0.379277255181 0.463094652754} C5 42 1
6 {} {0.510331835145 0.237547436027 0.267916340525} C6 43 1
8 {} {0.586492949498 0.209496617106 0.385786096968} O7 44 1
8 {} {0.600906472635 0.211217079476 0.211623874855} O8 45 1
14 {} {0.648766450658 0.49065488496 0.460071834426} Si8 46 1
7 {} {0.633229859492 0.571692114409 0.487114998726} N4 47 1
14 {} {0.639699474196 0.599403367144 0.597495963055} Si9 48 1
14 {} {0.609338004001 0.625394266913 0.40815562288} Si10 49 1
7 {} {0.620372774039 0.606268804042 0.298439716542} N5 50 1
7 {} {0.692620777077 0.619209853173 0.633801721939} N6 51 1
1 {} {0.567748841514 0.369008981065 0.263470035897} H22 52 1
1 {} {0.622507502953 0.342380890318 0.289844506642} H23 53 1
1 {} {0.609474887166 0.274595187844 0.476951808925} H24 54 1
1 {} {0.504192511086 0.41216042504 0.418526268615} H25 55 1
1 {} {0.521929201852 0.400929666872 0.530477345404} H26 56 1
1 {} {0.506371066784 0.330496901826 0.465443935287} H27 57 1
1 {} {0.500995353706 0.184438984497 0.263262678271} H28 58 1
1 {} {0.50106879696 0.26169542496 0.204542978605} H29 59 1
1 {} {0.489900561921 0.260429739055 0.320654321359} H30 60 1
1 {} {0.58919210822 0.161160709436 0.383541298362} H31 61 1
1 {} {0.587726302887 0.207148402915 0.152908287983} H32 62 1
1 {} {0.670781455575 0.461885503883 0.540763025226} H33 63 1
1 {} {0.680474045891 0.49026838223 0.383445888563} H34 64 1
1 {} {0.612214676946 0.661514036075 0.604182993042} H35 65 1
1 {} {0.62337056596 0.546405969752 0.659283913337} H36 66 1
1 {} {0.559596549989 0.624571553925 0.415767420976} H37 67 1
1 {} {0.626326405738 0.694245420342 0.426216568415} H38 68 1
1 {} {0.604055276623 0.567568555316 0.268403925207} H39 69 1
1 {} {0.652138931269 0.609673773452 0.274147684962} H40 70 1
1 {} {0.713826190924 0.582076887258 0.651621873803} H41 71 1
1 {} {0.709425109949 0.658164286725 0.606675080199} H42 72 1
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@Columns Bond
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