iterations/neb0_image05_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_image05
@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 {} {0.356644375288 0.540558171552 0.422730638815} C1 1 1
14 {} {0.337569705573 0.507505346261 0.533751374347} Si1 2 1
14 {} {0.411680219085 0.583105641752 0.418394926687} Si2 3 1
8 {} {0.340888560836 0.567808809248 0.60899834782} O1 4 1
8 {} {0.284700203587 0.485607949777 0.525797154455} O2 5 1
6 {} {0.369266414641 0.431567363551 0.569161558643} C2 6 1
6 {} {0.460681732927 0.525799437298 0.41204803195} C3 7 1
8 {} {0.413491755012 0.627084708724 0.513732452238} O3 8 1
8 {} {0.412123976746 0.633804017094 0.33048944005} O4 9 1
14 {} {0.232300002802 0.491163806744 0.556422919919} Si3 10 1
7 {} {0.212734766646 0.412420841268 0.58788100755} N1 11 1
14 {} {0.176699370236 0.408118017073 0.679736149161} Si4 12 1
14 {} {0.228334112982 0.342425353437 0.523879912427} Si5 13 1
7 {} {0.22953709712 0.354882850526 0.410308029032} N2 14 1
7 {} {0.12918706772 0.456461512238 0.672573505439} N3 15 1
1 {} {0.356230147053 0.500127808242 0.372692951434} H1 16 1
1 {} {0.331696231743 0.577660696419 0.400710336214} H2 17 1
1 {} {0.364648324288 0.59994304177 0.595955785256} H3 18 1
1 {} {0.365937723227 0.390559937018 0.520680279453} H4 19 1
1 {} {0.356595109703 0.413496536518 0.633667641507} H5 20 1
1 {} {0.40498217591 0.442535379984 0.577438132967} H6 21 1
1 {} {0.492642517661 0.552842364743 0.411566279377} H7 22 1
1 {} {0.459330671161 0.494874842211 0.351460773015} H8 23 1
1 {} {0.461518018147 0.491810881618 0.469495489162} H9 24 1
1 {} {0.438741680863 0.656419439053 0.523870805566} H10 25 1
1 {} {0.440566409656 0.642413654219 0.302010156245} H11 26 1
1 {} {0.226592599145 0.536816544433 0.634419359224} H12 27 1
1 {} {0.206846627412 0.51773534932 0.47867000693} H13 28 1
1 {} {0.163820206791 0.336407044901 0.687881699478} H14 29 1
1 {} {0.199751893366 0.432465972879 0.761627271344} H15 30 1
1 {} {0.274253148542 0.320735891237 0.548794945252} H16 31 1
1 {} {0.195202085616 0.28902249979 0.544207088409} H17 32 1
1 {} {0.255986702658 0.378809765871 0.382351174396} H18 33 1
1 {} {0.201050547507 0.36549564569 0.376291579027} H19 34 1
1 {} {0.129004293471 0.504057408364 0.696298863431} H20 35 1
1 {} {0.106518127379 0.450473786703 0.622776384917} H21 36 1
6 {} {0.585304384363 0.342150115831 0.309186615217} C4 37 1
14 {} {0.580666072815 0.375488637163 0.426238767166} Si6 38 1
14 {} {0.569357822053 0.253064073039 0.291244605141} Si7 39 1
8 {} {0.609302627873 0.326574138208 0.494215428354} O5 40 1
8 {} {0.603142506759 0.450732072592 0.431117693938} O6 41 1
6 {} {0.521606975648 0.383613928952 0.463055794792} C5 42 1
6 {} {0.508457776289 0.242421389312 0.26764430708} C6 43 1
8 {} {0.584643434271 0.214424884013 0.38549290986} O7 44 1
8 {} {0.599073782201 0.216044742041 0.211395040062} O8 45 1
14 {} {0.646886814888 0.495479457183 0.459784848459} Si8 46 1
7 {} {0.631374754102 0.576536208468 0.486883445282} N4 47 1
14 {} {0.637921630239 0.604274162818 0.597258058534} Si9 48 1
14 {} {0.607463708165 0.630241458625 0.407941477351} Si10 49 1
7 {} {0.618621294127 0.610960455913 0.297965478379} N5 50 1
7 {} {0.690576811589 0.624037254736 0.633633772709} N6 51 1
1 {} {0.565885922385 0.373882884258 0.263205803193} H22 52 1
1 {} {0.620622883032 0.347253783601 0.28957816136} H23 53 1
1 {} {0.607614830299 0.279440288525 0.476685594605} H24 54 1
1 {} {0.502705918237 0.416313851522 0.418138495031} H25 55 1
1 {} {0.520105192829 0.405695369607 0.530138031897} H26 56 1
1 {} {0.504548502247 0.334977187651 0.465301307182} H27 57 1
1 {} {0.499143480872 0.189305221943 0.263007828896} H28 58 1
1 {} {0.499192733519 0.266562956706 0.204269888716} H29 59 1
1 {} {0.488032666373 0.265289846497 0.320405589143} H30 60 1
1 {} {0.587336518427 0.166067213049 0.383255735071} H31 61 1
1 {} {0.585868643748 0.212019626344 0.152638133265} H32 62 1
1 {} {0.668914899029 0.466783584983 0.540458697662} H33 63 1
1 {} {0.678613614377 0.495154058267 0.383128666363} H34 64 1
1 {} {0.610362012589 0.666320420176 0.60384443456} H35 65 1
1 {} {0.621510939746 0.551299286597 0.65888304061} H36 66 1
1 {} {0.557710803122 0.629457584523 0.415471871297} H37 67 1
1 {} {0.624440412377 0.699106696938 0.425891766734} H38 68 1
1 {} {0.6022290492 0.572583140454 0.268203070121} H39 69 1
1 {} {0.650123255725 0.614539870318 0.273985102226} H40 70 1
1 {} {0.712073869671 0.586794348947 0.651437305014} H41 71 1
1 {} {0.707640816229 0.663217796591 0.606327085215} H42 72 1
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@Columns Bond
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