iterations/neb0_image05_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_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 {} {0.35664918593 0.540575556295 0.422734857051} C1 1 1
14 {} {0.33760618161 0.507560160821 0.533747611488} Si1 2 1
14 {} {0.411748823387 0.583016004121 0.418417505042} Si2 3 1
8 {} {0.340861677731 0.567817866378 0.608997545726} O1 4 1
8 {} {0.284617319555 0.48561119588 0.525820192832} O2 5 1
6 {} {0.369255268233 0.431599848219 0.569161766138} C2 6 1
6 {} {0.46067093729 0.525714701673 0.412126871625} C3 7 1
8 {} {0.413503618272 0.627070582847 0.513655112178} O3 8 1
8 {} {0.41216647413 0.633692374372 0.33061138386} O4 9 1
14 {} {0.23233486893 0.49120293795 0.556400530279} Si3 10 1
7 {} {0.212725030661 0.412449904917 0.587871272267} N1 11 1
14 {} {0.17668958175 0.408143160478 0.679745921516} Si4 12 1
14 {} {0.228327074956 0.342446258031 0.523871183753} Si5 13 1
7 {} {0.229523222006 0.354892073522 0.410303832119} N2 14 1
7 {} {0.129165049727 0.456478894605 0.672545186597} N3 15 1
1 {} {0.356209422089 0.500146350364 0.372681055754} H1 16 1
1 {} {0.33171490725 0.577704933533 0.400709121515} H2 17 1
1 {} {0.364649942481 0.599991731547 0.595952186554} H3 18 1
1 {} {0.365927083848 0.390596325679 0.520669236413} H4 19 1
1 {} {0.356581474522 0.413533385864 0.633658547768} H5 20 1
1 {} {0.404973640801 0.442569983714 0.577440196156} H6 21 1
1 {} {0.492680778636 0.552783601909 0.411548959623} H7 22 1
1 {} {0.459403898458 0.49475613141 0.35141787968} H8 23 1
1 {} {0.461658820891 0.491574670334 0.469483857966} H9 24 1
1 {} {0.438731906373 0.656430721396 0.523871618085} H10 25 1
1 {} {0.44055776633 0.642424375061 0.301990295908} H11 26 1
1 {} {0.226584306482 0.536842933716 0.634421561746} H12 27 1
1 {} {0.206843345576 0.517756363152 0.478690630811} H13 28 1
1 {} {0.163802521065 0.336429590392 0.687861766425} H14 29 1
1 {} {0.199730742508 0.432481277778 0.761612293854} H15 30 1
1 {} {0.274237775946 0.320772215556 0.548807031414} H16 31 1
1 {} {0.195190681477 0.289055343671 0.544205481111} H17 32 1
1 {} {0.255976027543 0.378836010035 0.382359936999} H18 33 1
1 {} {0.201052202753 0.365511377296 0.376303410608} H19 34 1
1 {} {0.128989288038 0.504082319183 0.696309021294} H20 35 1
1 {} {0.106505091798 0.450505214858 0.62276829748} H21 36 1
6 {} {0.585307653586 0.342109114756 0.309202127472} C4 37 1
14 {} {0.580574718259 0.375559022746 0.426234437286} Si6 38 1
14 {} {0.569357543596 0.25305226181 0.291249496355} Si7 39 1
8 {} {0.609238785408 0.326551529758 0.494192278699} O5 40 1
8 {} {0.603140274544 0.450666557905 0.431118559828} O6 41 1
6 {} {0.52154176905 0.383794954185 0.462943817381} C5 42 1
6 {} {0.508463412518 0.242391105643 0.267635671086} C6 43 1
8 {} {0.584652029903 0.214373493032 0.385510969311} O7 44 1
8 {} {0.599083867208 0.216000554522 0.211367684405} O8 45 1
14 {} {0.646924139168 0.495524507027 0.459769054218} Si8 46 1
7 {} {0.631376785235 0.576532526489 0.486842411353} N4 47 1
14 {} {0.637892962405 0.604234221864 0.597195787391} Si9 48 1
14 {} {0.607514392726 0.630201373455 0.407899174887} Si10 49 1
7 {} {0.618513847908 0.611136017936 0.298146892664} N5 50 1
7 {} {0.690786748162 0.624031074819 0.6335210624} N6 51 1
1 {} {0.5658934564 0.373852099426 0.263200971917} H22 52 1
1 {} {0.620636688851 0.34722525645 0.28958064338} H23 53 1
1 {} {0.607615185519 0.279450073753 0.476690162404} H24 54 1
1 {} {0.502593087342 0.416521682585 0.418302533826} H25 55 1
1 {} {0.520089695619 0.405728387381 0.530108014459} H26 56 1
1 {} {0.504533296023 0.335197722451 0.465222908628} H27 57 1
1 {} {0.499141617576 0.1892871365 0.262994836227} H28 58 1
1 {} {0.499212938317 0.266543441729 0.204266595475} H29 59 1
1 {} {0.488041997276 0.265277014553 0.320385762425} H30 60 1
1 {} {0.587330533916 0.16603401425 0.383271125359} H31 61 1
1 {} {0.585878103279 0.211990320681 0.152656143736} H32 62 1
1 {} {0.668927265369 0.466740685333 0.540486973593} H33 63 1
1 {} {0.678623948465 0.495122380827 0.383167628368} H34 64 1
1 {} {0.610362444334 0.666343535801 0.603908704487} H35 65 1
1 {} {0.621515079848 0.551255209502 0.65900464766} H36 66 1
1 {} {0.557734688432 0.629407608197 0.415493047933} H37 67 1
1 {} {0.624455205878 0.699081906232 0.425947224025} H38 68 1
1 {} {0.602209733664 0.572413348854 0.268132160115} H39 69 1
1 {} {0.650280424851 0.614523698817 0.273876317931} H40 70 1
1 {} {0.711984323284 0.586912658369 0.6513648764} H41 71 1
1 {} {0.7075573809 0.663003441355 0.606422438551} H42 72 1
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@Columns Bond
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