iterations/neb0_image07_iter4.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_image07
@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 {} {0.360350507967 0.530944405498 0.423233738192} C1 1 1
14 {} {0.34125476819 0.497936041566 0.534315523193} Si1 2 1
14 {} {0.415535333407 0.573247092934 0.418960633075} Si2 3 1
8 {} {0.344542279114 0.558214899715 0.609542477794} O1 4 1
8 {} {0.288405334673 0.475972706696 0.526347168596} O2 5 1
6 {} {0.372937308781 0.421970334971 0.569690433713} C2 6 1
6 {} {0.464196194348 0.516327318255 0.412824364952} C3 7 1
8 {} {0.417175273631 0.617457137185 0.514153598695} O3 8 1
8 {} {0.415864607437 0.623979904513 0.331211143054} O4 9 1
14 {} {0.236024511786 0.481526997485 0.556981812777} Si3 10 1
7 {} {0.216399532458 0.402850410429 0.588395642949} N1 11 1
14 {} {0.18036397696 0.398521251522 0.680208072179} Si4 12 1
14 {} {0.231995526683 0.332848599318 0.524423217146} Si5 13 1
7 {} {0.233221625722 0.345208555236 0.410841795248} N2 14 1
7 {} {0.13285322544 0.446836973703 0.673072102246} N3 15 1
1 {} {0.359882833856 0.490510363456 0.373196940219} H1 16 1
1 {} {0.33540529385 0.56811031258 0.401236019249} H2 17 1
1 {} {0.36832545614 0.590356078425 0.59649703917} H3 18 1
1 {} {0.369608209082 0.380977561222 0.521188397164} H4 19 1
1 {} {0.360257473622 0.4039182918 0.634186148576} H5 20 1
1 {} {0.408646307942 0.432950463674 0.577979225034} H6 21 1
1 {} {0.496409916777 0.543098669127 0.412050518587} H7 22 1
1 {} {0.463114854999 0.485033169931 0.351781878007} H8 23 1
1 {} {0.465314153661 0.482002468496 0.470034958199} H9 24 1
1 {} {0.442430012751 0.646800141005 0.524418403115} H10 25 1
1 {} {0.444237059214 0.632778315103 0.302512346553} H11 26 1
1 {} {0.230261119552 0.52721776679 0.63496973997} H12 27 1
1 {} {0.210524203852 0.508119167698 0.479254896082} H13 28 1
1 {} {0.167471091915 0.326792857545 0.688378457094} H14 29 1
1 {} {0.203398211502 0.422837858878 0.762145193459} H15 30 1
1 {} {0.277926787072 0.31114525853 0.549361469592} H16 31 1
1 {} {0.198867820299 0.279419212394 0.544737210015} H17 32 1
1 {} {0.259650867207 0.369205354279 0.382904253212} H18 33 1
1 {} {0.204743751691 0.355872274437 0.376840204216} H19 34 1
1 {} {0.13265971591 0.494419301979 0.696837621918} H20 35 1
1 {} {0.110181081896 0.440890949479 0.623293386102} H21 36 1
6 {} {0.581636083389 0.351734145376 0.308634241436} C4 37 1
14 {} {0.576782854359 0.385085439854 0.425779794223} Si6 38 1
14 {} {0.565677497233 0.262619947133 0.290722273541} Si7 39 1
8 {} {0.605540550321 0.336206505574 0.493628298051} O5 40 1
8 {} {0.599512239405 0.460406250884 0.430604381755} O6 41 1
6 {} {0.517887086021 0.393386631255 0.462010712867} C5 42 1
6 {} {0.504778315095 0.252032286644 0.267081896824} C6 43 1
8 {} {0.580941454107 0.224000522281 0.38498189457} O7 44 1
8 {} {0.5953852086 0.225633693635 0.210840918151} O8 45 1
14 {} {0.643253043521 0.505110016273 0.459338541529} Si8 46 1
7 {} {0.627649095952 0.586240427046 0.48601638709} N4 47 1
14 {} {0.634209618628 0.613923716161 0.59691807602} Si9 48 1
14 {} {0.603844021182 0.639905950005 0.407406063446} Si10 49 1
7 {} {0.614870864536 0.620785803022 0.297211908101} N5 50 1
7 {} {0.686917036796 0.633579054149 0.632825069396} N6 51 1
1 {} {0.56221340494 0.383479663623 0.262672025794} H22 52 1
1 {} {0.616955671442 0.356857093348 0.289039221536} H23 53 1
1 {} {0.603927453482 0.289080183621 0.476160556362} H24 54 1
1 {} {0.499037231498 0.425910358513 0.417962452638} H25 55 1
1 {} {0.516403455606 0.415433434142 0.52975393288} H26 56 1
1 {} {0.500851104234 0.344962692146 0.464677158729} H27 57 1
1 {} {0.495442652496 0.198915992834 0.262434611981} H28 58 1
1 {} {0.495542692074 0.276193563025 0.203713934744} H29 59 1
1 {} {0.484356281052 0.274937176928 0.319823284332} H30 60 1
1 {} {0.583623313877 0.175648001624 0.38274756852} H31 61 1
1 {} {0.582185970976 0.221617003665 0.152106682098} H32 62 1
1 {} {0.665232541822 0.476359786235 0.539916759374} H33 63 1
1 {} {0.674954117009 0.504749129571 0.38263545851} H34 64 1
1 {} {0.60668546481 0.676043137609 0.603438221663} H35 65 1
1 {} {0.617834939584 0.560863076715 0.658648564865} H36 66 1
1 {} {0.554100649088 0.638986111446 0.415017541536} H37 67 1
1 {} {0.620772483416 0.708670205621 0.425517832377} H38 68 1
1 {} {0.598565356686 0.582089419485 0.267720891896} H39 69 1
1 {} {0.646542985479 0.624171491905 0.273450994458} H40 70 1
1 {} {0.708349769291 0.596488679468 0.650852885068} H41 71 1
1 {} {0.703933231725 0.672721268103 0.60578923661} H42 72 1
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