iterations/neb0_image03_iter14.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_image03
@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 {} {0.352974556303 0.550241541897 0.422171093823} C1 1 1
14 {} {0.333898967577 0.517221494856 0.533234853579} Si1 2 1
14 {} {0.408174044552 0.592458291216 0.417939557569} Si2 3 1
8 {} {0.337182848934 0.577527180701 0.608494011192} O1 4 1
8 {} {0.281031787063 0.495324791519 0.525241816048} O2 5 1
6 {} {0.365557342873 0.44126302199 0.568643317991} C2 6 1
6 {} {0.457234919876 0.534874514325 0.411683925345} C3 7 1
8 {} {0.409823959707 0.636740957097 0.513121448386} O3 8 1
8 {} {0.40850377238 0.643401150953 0.330180287543} O4 9 1
14 {} {0.228649126303 0.500868740672 0.555901093684} Si3 10 1
7 {} {0.209040931891 0.422141083678 0.587313520633} N1 11 1
14 {} {0.172983956946 0.417846594914 0.679114591713} Si4 12 1
14 {} {0.224605777527 0.352144983767 0.523333120631} Si5 13 1
7 {} {0.225832386512 0.364617148699 0.40977448933} N2 14 1
7 {} {0.125475316732 0.466191416356 0.672026251519} N3 15 1
1 {} {0.352521221356 0.509809250808 0.372134934634} H1 16 1
1 {} {0.328013081007 0.587368576268 0.400170033922} H2 17 1
1 {} {0.360940875306 0.609655348777 0.595421407217} H3 18 1
1 {} {0.362225547091 0.400270949152 0.520140250406} H4 19 1
1 {} {0.35288591387 0.423197775793 0.633148432183} H5 20 1
1 {} {0.401270170321 0.452243099391 0.576905445855} H6 21 1
1 {} {0.489036321877 0.562448134345 0.410968916527} H7 22 1
1 {} {0.455812619009 0.504237069312 0.350766309515} H8 23 1
1 {} {0.458174788227 0.500717046931 0.4691146893} H9 24 1
1 {} {0.435033640221 0.666129783227 0.523364130156} H10 25 1
1 {} {0.436852044768 0.652085744842 0.30141149797} H11 26 1
1 {} {0.22290025177 0.546520722946 0.63388573148} H12 27 1
1 {} {0.203167955762 0.52742746939 0.478181453644} H13 28 1
1 {} {0.160112506881 0.34613275886 0.687321028723} H14 29 1
1 {} {0.196028411183 0.442162208505 0.761031627505} H15 30 1
1 {} {0.27052390598 0.330452421609 0.548244917901} H16 31 1
1 {} {0.191483837856 0.298728272481 0.543665715967} H17 32 1
1 {} {0.252284704176 0.388520956161 0.381804459502} H18 33 1
1 {} {0.197344524709 0.375206075534 0.375748332162} H19 34 1
1 {} {0.125293675098 0.513781869011 0.695762884055} H20 35 1
1 {} {0.102803944446 0.460191766971 0.622229719077} H21 36 1
6 {} {0.589011728016 0.332410367629 0.30971190292} C4 37 1
14 {} {0.584246552784 0.365896418995 0.426743517628} Si6 38 1
14 {} {0.573044370689 0.243332053286 0.291744063451} Si7 39 1
8 {} {0.612916797872 0.316905736359 0.494741758672} O5 40 1
8 {} {0.606870790152 0.441024757587 0.43169027879} O6 41 1
6 {} {0.525011450538 0.374575525178 0.463340819444} C5 42 1
6 {} {0.512160963697 0.232707125685 0.268171709682} C6 43 1
8 {} {0.588234043899 0.204701704125 0.386047757832} O7 44 1
8 {} {0.602734891088 0.206270709633 0.211906585277} O8 45 1
14 {} {0.650607279462 0.485770505652 0.460361823216} Si8 46 1
7 {} {0.635085850214 0.566839811243 0.487412720676} N4 47 1
14 {} {0.641564327055 0.594554114296 0.597759522361} Si9 48 1
14 {} {0.611160349949 0.620564715378 0.408450815085} Si10 49 1
7 {} {0.622324192438 0.601280819402 0.298521910161} N5 50 1
7 {} {0.69426406152 0.614321448369 0.634149719384} N6 51 1
1 {} {0.569597951069 0.364174953046 0.263761036408} H22 52 1
1 {} {0.624335475071 0.33755341011 0.290126304707} H23 53 1
1 {} {0.611314829845 0.269752965006 0.47721071455} H24 54 1
1 {} {0.505934996226 0.407535241056 0.418739269359} H25 55 1
1 {} {0.523755231308 0.396122326059 0.530808144414} H26 56 1
1 {} {0.508192400395 0.325694188464 0.465688599788} H27 57 1
1 {} {0.502850354444 0.179589791187 0.26354128589} H28 58 1
1 {} {0.502899309314 0.256862047216 0.204811834061} H29 59 1
1 {} {0.491748107853 0.255591108427 0.320934985724} H30 60 1
1 {} {0.591046760163 0.15636571156 0.383797087411} H31 61 1
1 {} {0.589562797679 0.202318087837 0.15311422189} H32 62 1
1 {} {0.672633864432 0.457064768447 0.541034344067} H33 63 1
1 {} {0.682320947145 0.485440482442 0.383696843145} H34 64 1
1 {} {0.614061865069 0.65664403342 0.604395277578} H35 65 1
1 {} {0.625217079032 0.541592077046 0.659443614262} H36 66 1
1 {} {0.561413594509 0.619777902884 0.416042639858} H37 67 1
1 {} {0.628174363533 0.689405775069 0.426436969462} H38 68 1
1 {} {0.60592302377 0.562902315504 0.268770584174} H39 69 1
1 {} {0.653822290179 0.604832502993 0.27454502849} H40 70 1
1 {} {0.715769620952 0.577106737542 0.651964628408} H41 71 1
1 {} {0.711339817768 0.653493891634 0.606872662833} H42 72 1
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