iterations/neb0_image04_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_image04
@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 {} {0.354800857933 0.545406727933 0.422461021388} C1 1 1
14 {} {0.335739199788 0.512320068451 0.533483852601} Si1 2 1
14 {} {0.409907221713 0.587818688969 0.418179895897} Si2 3 1
8 {} {0.339048835668 0.572569130955 0.608749496334} O1 4 1
8 {} {0.282858565334 0.490267194385 0.525499091407} O2 5 1
6 {} {0.367413460788 0.436416187298 0.568900322818} C2 6 1
6 {} {0.458943472464 0.530356750189 0.411844961976} C3 7 1
8 {} {0.411633312078 0.631968300839 0.513457230302} O3 8 1
8 {} {0.410276348287 0.638758204293 0.330428988811} O4 9 1
14 {} {0.230487753539 0.495923409126 0.556125446932} Si3 10 1
7 {} {0.210861286618 0.417245143774 0.587574039067} N1 11 1
14 {} {0.174847699753 0.412973735339 0.679467592531} Si4 12 1
14 {} {0.226447755064 0.347231362805 0.523587453862} Si5 13 1
7 {} {0.22767958558 0.359500097459 0.409946123749} N2 14 1
7 {} {0.12730993736 0.461255133778 0.672350609539} N3 15 1
1 {} {0.354384402739 0.504980410261 0.372412437758} H1 16 1
1 {} {0.329844023797 0.58251119933 0.400428999989} H2 17 1
1 {} {0.36280407522 0.604795220149 0.595657818494} H3 18 1
1 {} {0.364074100522 0.395409300064 0.520428898056} H4 19 1
1 {} {0.35474335076 0.418354979602 0.633402648153} H5 20 1
1 {} {0.403116804687 0.447404837275 0.57715916376} H6 21 1
1 {} {0.490800516643 0.557761997493 0.411263357732} H7 22 1
1 {} {0.45750201236 0.499595162723 0.35103296933} H8 23 1
1 {} {0.459763159758 0.49635229425 0.469361310055} H9 24 1
1 {} {0.436881928827 0.661332727776 0.523589700611} H10 25 1
1 {} {0.438709031429 0.647277552282 0.301738880499} H11 26 1
1 {} {0.224760959379 0.541650931721 0.634076533575} H12 27 1
1 {} {0.205026001143 0.522585499492 0.478397203926} H13 28 1
1 {} {0.161996479759 0.341273652456 0.687648668942} H14 29 1
1 {} {0.197909093268 0.437372184008 0.761343170467} H15 30 1
1 {} {0.272382951679 0.325591010258 0.548496758099} H16 31 1
1 {} {0.193304241413 0.293836939143 0.543961394752} H17 32 1
1 {} {0.254104390222 0.383639709956 0.382121141707} H18 33 1
1 {} {0.199207119827 0.370350665395 0.376047662479} H19 34 1
1 {} {0.127158879659 0.508893637365 0.695996476168} H20 35 1
1 {} {0.10467198754 0.45533521728 0.622522998236} H21 36 1
6 {} {0.587196206917 0.337323068934 0.309416266716} C4 37 1
14 {} {0.582519331859 0.370626901844 0.426473339075} Si6 38 1
14 {} {0.571203886231 0.248248965608 0.291552692243} Si7 39 1
8 {} {0.611205212515 0.321673320274 0.494470252904} O5 40 1
8 {} {0.605004838429 0.445845869998 0.431387687865} O6 41 1
6 {} {0.523324488815 0.379027283812 0.463151802097} C5 42 1
6 {} {0.510323227057 0.237596813428 0.267962621129} C6 43 1
8 {} {0.586486022468 0.209536816225 0.385777596416} O7 44 1
8 {} {0.600896925089 0.211348305355 0.211572668685} O8 45 1
14 {} {0.648733141158 0.490619693026 0.460134611914} Si8 46 1
7 {} {0.633193748168 0.571719479623 0.487134557144} N4 47 1
14 {} {0.63966487191 0.599453437727 0.597574739089} Si9 48 1
14 {} {0.609308189344 0.625383494299 0.408119598421} Si10 49 1
7 {} {0.620448015674 0.605932486774 0.298670376141} N5 50 1
7 {} {0.692554123936 0.619389643148 0.634137578259} N6 51 1
1 {} {0.567751964851 0.369064170146 0.263480352838} H22 52 1
1 {} {0.622513145184 0.342433966419 0.289816102147} H23 53 1
1 {} {0.609502789418 0.274586446174 0.47695705436} H24 54 1
1 {} {0.504376003649 0.411848502902 0.418309726202} H25 55 1
1 {} {0.521958600742 0.400865118267 0.530519178721} H26 56 1
1 {} {0.506418234491 0.330205711742 0.465537945802} H27 57 1
1 {} {0.501033600015 0.184465912391 0.263319930384} H28 58 1
1 {} {0.501035128824 0.261711346735 0.204589366517} H29 59 1
1 {} {0.48989484835 0.260425434741 0.320736083072} H30 60 1
1 {} {0.589245509334 0.161213530284 0.383487916347} H31 61 1
1 {} {0.587703587715 0.207220223091 0.152877095124} H32 62 1
1 {} {0.670765628019 0.461950696618 0.540719537282} H33 63 1
1 {} {0.680436501102 0.490312538188 0.383389620362} H34 64 1
1 {} {0.612194949403 0.661477110884 0.604000032511} H35 65 1
1 {} {0.623356079867 0.546454054665 0.658996852177} H36 66 1
1 {} {0.559514163271 0.624717953691 0.415705561609} H37 67 1
1 {} {0.626309013591 0.69428029003 0.426027810946} H38 68 1
1 {} {0.604003931312 0.567770134786 0.26837465458} H39 69 1
1 {} {0.652014789402 0.60969471967 0.274217920845} H40 70 1
1 {} {0.713858249287 0.582046020425 0.651660395774} H41 71 1
1 {} {0.709482229511 0.658341625024 0.606682455247} H42 72 1
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