iterations/neb0_image02_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_image02
@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 {} {0.351095440246 0.555071507181 0.421935314738} C1 1 1
14 {} {0.331987559111 0.522025278474 0.532964406951} Si1 2 1
14 {} {0.406316699643 0.597211486547 0.417712616534} Si2 3 1
8 {} {0.335347857616 0.582328068904 0.60823145062} O1 4 1
8 {} {0.279161150705 0.500045543241 0.524974291824} O2 5 1
6 {} {0.363700542338 0.446095601726 0.568355898197} C2 6 1
6 {} {0.455420117523 0.539617768864 0.411438968093} C3 7 1
8 {} {0.407949552621 0.64163948296 0.512795030944} O3 8 1
8 {} {0.406670869102 0.648141794764 0.329922545299} O4 9 1
14 {} {0.226751091713 0.505655721783 0.555628951271} Si3 10 1
7 {} {0.207173163172 0.426948943558 0.587046915766} N1 11 1
14 {} {0.171135668085 0.422679090388 0.67890212997} Si4 12 1
14 {} {0.222771181557 0.356963853547 0.523007539985} Si5 13 1
7 {} {0.223995747996 0.369272062296 0.409415699444} N2 14 1
7 {} {0.123606710965 0.470970007345 0.671792410494} N3 15 1
1 {} {0.350659126391 0.514658821418 0.371882931786} H1 16 1
1 {} {0.326163519726 0.592227412025 0.399885684967} H2 17 1
1 {} {0.359093978485 0.614473954579 0.595144593106} H3 18 1
1 {} {0.360374950555 0.405096445423 0.519860729332} H4 19 1
1 {} {0.351031763982 0.428031647445 0.632867034259} H5 20 1
1 {} {0.399413568413 0.457089990145 0.576633169616} H6 21 1
1 {} {0.48719853016 0.567260870394 0.410669939348} H7 22 1
1 {} {0.453994258429 0.509023502458 0.350470409004} H8 23 1
1 {} {0.456385697132 0.505443311498 0.468869795822} H9 24 1
1 {} {0.433180084386 0.670958616684 0.523078458638} H10 25 1
1 {} {0.434996676978 0.656880704126 0.301138213505} H11 26 1
1 {} {0.221043513823 0.551350073875 0.63358649746} H12 27 1
1 {} {0.20131051389 0.532269642445 0.477890322332} H13 28 1
1 {} {0.158268834856 0.350972156854 0.687063392883} H14 29 1
1 {} {0.194189438091 0.447020233783 0.760805318463} H15 30 1
1 {} {0.268694496919 0.335287526735 0.547981053736} H16 31 1
1 {} {0.189645591334 0.303574207985 0.543389557258} H17 32 1
1 {} {0.250417520237 0.393338186178 0.381536764677} H18 33 1
1 {} {0.195500422615 0.380028507793 0.375485094919} H19 34 1
1 {} {0.123443897319 0.518580529523 0.695484781102} H20 35 1
1 {} {0.100952516185 0.465024578814 0.621954258937} H21 36 1
6 {} {0.590862384955 0.327617472039 0.30997458203} C4 37 1
14 {} {0.586071975057 0.36105612559 0.426982579546} Si6 38 1
14 {} {0.574915011394 0.238531280364 0.292033477355} Si7 39 1
8 {} {0.614703455657 0.312059585264 0.495021645397} O5 40 1
8 {} {0.608752517829 0.436153582221 0.431979951556} O6 41 1
6 {} {0.526831674179 0.369872505569 0.463583818052} C5 42 1
6 {} {0.514023806446 0.227867686222 0.268431522702} C6 43 1
8 {} {0.590159223135 0.199860465306 0.386298722275} O7 44 1
8 {} {0.604653927618 0.201608788932 0.212169491551} O8 45 1
14 {} {0.652445506387 0.480957913203 0.46066859859} Si8 46 1
7 {} {0.636949245095 0.562067547751 0.48762914022} N4 47 1
14 {} {0.643433207503 0.589754910554 0.598118843871} Si9 48 1
14 {} {0.612998591361 0.615760242949 0.408739653095} Si10 49 1
7 {} {0.624211495543 0.596427955276 0.298716132103} N5 50 1
7 {} {0.696086605213 0.609527844764 0.634397112967} N6 51 1
1 {} {0.571440185653 0.359364670487 0.264022355346} H22 52 1
1 {} {0.626187224624 0.33272588027 0.290397337161} H23 53 1
1 {} {0.613165126048 0.26490672304 0.477472022257} H24 54 1
1 {} {0.507708279288 0.402839677439 0.419017682534} H25 55 1
1 {} {0.525599600809 0.391327200233 0.531115005364} H26 56 1
1 {} {0.510034427265 0.32096426369 0.465930726913} H27 57 1
1 {} {0.504698627961 0.174752927983 0.263802593562} H28 58 1
1 {} {0.504746566782 0.252036111773 0.205080968853} H29 59 1
1 {} {0.493599440249 0.250751972888 0.321183361154} H30 60 1
1 {} {0.59290297619 0.151526645356 0.384052818708} H31 61 1
1 {} {0.591418281749 0.197504091216 0.153438941054} H32 62 1
1 {} {0.674474498304 0.452237839859 0.541291546351} H33 63 1
1 {} {0.684152991126 0.480615417989 0.3839771253} H34 64 1
1 {} {0.615921038531 0.65183675813 0.604698173881} H35 65 1
1 {} {0.627071510017 0.536765723901 0.659773645324} H36 66 1
1 {} {0.563261674851 0.614946238055 0.416325070509} H37 67 1
1 {} {0.630028985268 0.684576012743 0.426719584846} H38 68 1
1 {} {0.607770489071 0.558080812173 0.269063496339} H39 69 1
1 {} {0.655673925281 0.600004713293 0.274828982619} H40 70 1
1 {} {0.717618995089 0.57228345312 0.652238602338} H41 71 1
1 {} {0.713216244069 0.648698158128 0.607108824202} H42 72 1
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@Columns Bond
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