iterations/neb0_image03_iter17.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 {} {0.352975168276 0.550243521363 0.42216530094} C1 1 1
14 {} {0.333914115141 0.517232560181 0.53324317303} Si1 2 1
14 {} {0.408170782554 0.592457950118 0.417943014672} Si2 3 1
8 {} {0.337174469413 0.577507339708 0.608495949557} O1 4 1
8 {} {0.281011229193 0.495320492926 0.525245858132} O2 5 1
6 {} {0.365557113776 0.441262913112 0.568646162801} C2 6 1
6 {} {0.457237609869 0.534873024357 0.41168475471} C3 7 1
8 {} {0.409820969363 0.636739652431 0.513124049416} O3 8 1
8 {} {0.408494905478 0.643405216788 0.330200878786} O4 9 1
14 {} {0.228666484078 0.500860167357 0.555887922251} Si3 10 1
7 {} {0.209038856976 0.422147425165 0.587314342155} N1 11 1
14 {} {0.172986171894 0.417845805426 0.679122820894} Si4 12 1
14 {} {0.224607344289 0.352150527615 0.523340059729} Si5 13 1
7 {} {0.225822670846 0.364617915328 0.409770110506} N2 14 1
7 {} {0.125475010426 0.466181328479 0.67200938682} N3 15 1
1 {} {0.352525133711 0.509806971043 0.372137539207} H1 16 1
1 {} {0.328011198457 0.587362854164 0.400172059263} H2 17 1
1 {} {0.360951455011 0.609665598191 0.595416077348} H3 18 1
1 {} {0.362225884901 0.400266225555 0.520141888024} H4 19 1
1 {} {0.352888161799 0.423194463496 0.633151030379} H5 20 1
1 {} {0.401269202856 0.452239412202 0.576906382385} H6 21 1
1 {} {0.489037381457 0.562454434253 0.410969047774} H7 22 1
1 {} {0.455811460188 0.504238449383 0.350757185335} H8 23 1
1 {} {0.45816783883 0.500726308133 0.469117842146} H9 24 1
1 {} {0.435036351745 0.666135874836 0.523366582414} H10 25 1
1 {} {0.436859366933 0.652090222667 0.301400725413} H11 26 1
1 {} {0.222900894448 0.546521422507 0.633891063079} H12 27 1
1 {} {0.203167129161 0.527428216976 0.478176253621} H13 28 1
1 {} {0.160113350015 0.346135684904 0.687320953541} H14 29 1
1 {} {0.196030879206 0.442164422551 0.761028204535} H15 30 1
1 {} {0.270526918081 0.330447478562 0.548241269754} H16 31 1
1 {} {0.191481862807 0.298725108058 0.543662643832} H17 32 1
1 {} {0.252287594118 0.388524418108 0.381796079854} H18 33 1
1 {} {0.197349347582 0.375209221179 0.375746512355} H19 34 1
1 {} {0.125294321574 0.51378655073 0.69575849725} H20 35 1
1 {} {0.102809766513 0.460198349461 0.622248099421} H21 36 1
6 {} {0.589012894408 0.332410327186 0.309713573802} C4 37 1
14 {} {0.584248217634 0.365902727221 0.426732739026} Si6 38 1
14 {} {0.573040041798 0.24332911019 0.291741340538} Si7 39 1
8 {} {0.612921784621 0.316883029191 0.494733300843} O5 40 1
8 {} {0.606863259938 0.4410118934 0.4316882422} O6 41 1
6 {} {0.525010250109 0.374569651358 0.463336956912} C5 42 1
6 {} {0.512156931459 0.232707930956 0.268169658851} C6 43 1
8 {} {0.588232868773 0.204694712198 0.386061397677} O7 44 1
8 {} {0.602731111075 0.206266025641 0.211883681639} O8 45 1
14 {} {0.650615121706 0.485774259065 0.460386409968} Si8 46 1
7 {} {0.635077512491 0.566857904778 0.487362466289} N4 47 1
14 {} {0.641512377875 0.594543652586 0.597776444877} Si9 48 1
14 {} {0.61117361061 0.620546092126 0.40835522232} Si10 49 1
7 {} {0.622264997191 0.601307035214 0.298685480724} N5 50 1
7 {} {0.694379296767 0.614370503658 0.634163675258} N6 51 1
1 {} {0.569597713722 0.364179418003 0.263764446164} H22 52 1
1 {} {0.62433624613 0.337555007916 0.290125589366} H23 53 1
1 {} {0.61131727535 0.269768931204 0.477219471661} H24 54 1
1 {} {0.505937788869 0.407531717781 0.418727799908} H25 55 1
1 {} {0.523754400727 0.396119693176 0.530818542743} H26 56 1
1 {} {0.508193695576 0.325685665641 0.465691871398} H27 57 1
1 {} {0.502853290192 0.179586744601 0.263543972073} H28 58 1
1 {} {0.502893522767 0.25686310957 0.204809045244} H29 59 1
1 {} {0.491747043977 0.255590835614 0.320941550651} H30 60 1
1 {} {0.591049203553 0.156377094571 0.383791624039} H31 61 1
1 {} {0.589565840994 0.202322385994 0.153129229473} H32 62 1
1 {} {0.67263214792 0.457065227063 0.541022696252} H33 63 1
1 {} {0.682321511575 0.485438612875 0.383689480094} H34 64 1
1 {} {0.614064496143 0.65664199911 0.60437692631} H35 65 1
1 {} {0.625214722566 0.541581212282 0.659441959738} H36 66 1
1 {} {0.561415871246 0.619784255294 0.416049530766} H37 67 1
1 {} {0.628171423735 0.689395551947 0.426435585494} H38 68 1
1 {} {0.605899025502 0.562872891738 0.26873702466} H39 69 1
1 {} {0.653885580792 0.604840321242 0.274505140972} H40 70 1
1 {} {0.715735988355 0.577156655487 0.651941712563} H41 71 1
1 {} {0.711306499791 0.65342663051 0.606932763644} H42 72 1
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