iterations/neb0_image05_iter16.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_image05
@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 {} {0.356639378719 0.540566380874 0.422725833532} C1 1 1
14 {} {0.337579479412 0.507519253841 0.533758555179} Si1 2 1
14 {} {0.411697241857 0.583078675941 0.418397420224} Si2 3 1
8 {} {0.340879558043 0.567806243659 0.609001770785} O1 4 1
8 {} {0.284688692427 0.485607211527 0.525800096356} O2 5 1
6 {} {0.36926322783 0.431572963596 0.569159899263} C2 6 1
6 {} {0.460710257078 0.525741195548 0.412068616246} C3 7 1
8 {} {0.413482836376 0.627104282416 0.513730188655} O3 8 1
8 {} {0.41211781828 0.63381084937 0.330499610614} O4 9 1
14 {} {0.232312896592 0.491164248839 0.556419999722} Si3 10 1
7 {} {0.212731687938 0.412429869776 0.587878062064} N1 11 1
14 {} {0.176696723319 0.408121617503 0.679733727837} Si4 12 1
14 {} {0.228331715628 0.342433967683 0.523886766598} Si5 13 1
7 {} {0.229533073369 0.354881250694 0.410306753132} N2 14 1
7 {} {0.12918488464 0.456460013686 0.672564650727} N3 15 1
1 {} {0.356229522065 0.500132966728 0.372689248592} H1 16 1
1 {} {0.331688106968 0.577669440537 0.400707018686} H2 17 1
1 {} {0.364651126689 0.599952128494 0.595953259558} H3 18 1
1 {} {0.365936261128 0.390564435524 0.520677628139} H4 19 1
1 {} {0.356593114741 0.413502678618 0.633666239517} H5 20 1
1 {} {0.404978274213 0.442541587363 0.577436987281} H6 21 1
1 {} {0.492651291672 0.552863076446 0.411552187622} H7 22 1
1 {} {0.459336851828 0.494852973497 0.35142105306} H8 23 1
1 {} {0.461534729503 0.491750017469 0.469535223824} H9 24 1
1 {} {0.438742643947 0.656425887002 0.52387445905} H10 25 1
1 {} {0.440564685907 0.642416810199 0.30200574996} H11 26 1
1 {} {0.226589063607 0.536822071279 0.634421987183} H12 27 1
1 {} {0.206843603011 0.517738383404 0.478672312546} H13 28 1
1 {} {0.16381704176 0.33641151932 0.687880150692} H14 29 1
1 {} {0.199748681939 0.432468699668 0.761625182201} H15 30 1
1 {} {0.274252900498 0.320740147658 0.548796108077} H16 31 1
1 {} {0.195199575535 0.289025301058 0.544205388193} H17 32 1
1 {} {0.2559852197 0.378815382513 0.382349004997} H18 33 1
1 {} {0.201052394459 0.365499003396 0.376292629407} H19 34 1
1 {} {0.12900115042 0.504060306758 0.696297935155} H20 35 1
1 {} {0.106518390181 0.450481378485 0.622781883549} H21 36 1
6 {} {0.585308883736 0.342138549383 0.309180512889} C4 37 1
14 {} {0.580667627169 0.375492942798 0.426231827009} Si6 38 1
14 {} {0.569357672345 0.253054997562 0.291245478221} Si7 39 1
8 {} {0.609311314292 0.326553938323 0.494216953273} O5 40 1
8 {} {0.603143537755 0.450720432735 0.431121765316} O6 41 1
6 {} {0.521572647451 0.383662588182 0.463023705835} C5 42 1
6 {} {0.508459098461 0.242416004413 0.26764307894} C6 43 1
8 {} {0.58464506065 0.214414348875 0.385498987313} O7 44 1
8 {} {0.599073853483 0.216039156956 0.211382244651} O8 45 1
14 {} {0.646892322165 0.495481431824 0.459796798391} Si8 46 1
7 {} {0.631377527044 0.576546377026 0.48687019801} N4 47 1
14 {} {0.637874864278 0.604255343415 0.597254053921} Si9 48 1
14 {} {0.607472722936 0.630233436688 0.407854865252} Si10 49 1
7 {} {0.618589767405 0.610993390813 0.298034182276} N5 50 1
7 {} {0.690642062646 0.624052531492 0.633621711937} N6 51 1
1 {} {0.565887556165 0.373880549932 0.263211540755} H22 52 1
1 {} {0.620626505919 0.347249973674 0.289573801208} H23 53 1
1 {} {0.607618790689 0.279437040061 0.476691674179} H24 54 1
1 {} {0.502663847982 0.41638818391 0.418112240535} H25 55 1
1 {} {0.520106788485 0.405695005518 0.530178286827} H26 56 1
1 {} {0.504554105668 0.334978536267 0.465309923905} H27 57 1
1 {} {0.499143981554 0.189300216379 0.263005562968} H28 58 1
1 {} {0.499194981706 0.266561661533 0.204268678902} H29 59 1
1 {} {0.488033565515 0.265289749847 0.320402919117} H30 60 1
1 {} {0.587335429023 0.166067536655 0.383256465112} H31 61 1
1 {} {0.585871590901 0.21201597507 0.15264720981} H32 62 1
1 {} {0.668915150145 0.466775699275 0.540454617655} H33 63 1
1 {} {0.678616263401 0.495146918587 0.383129962052} H34 64 1
1 {} {0.610367707693 0.666324290606 0.603849694203} H35 65 1
1 {} {0.621514477123 0.551290026804 0.658907681357} H36 66 1
1 {} {0.557718834308 0.629448260919 0.415483569116} H37 67 1
1 {} {0.624441408036 0.699095547191 0.42590895053} H38 68 1
1 {} {0.602223547722 0.572558407374 0.268196450812} H39 69 1
1 {} {0.650157685434 0.614539714866 0.273970202652} H40 70 1
1 {} {0.712059258403 0.586817577883 0.651425111273} H41 71 1
1 {} {0.707627422946 0.663177752239 0.606351808776} H42 72 1
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@Columns Bond
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