./neb0_image05_initial.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
@end
@data
6 {} {0.356629652404 0.540635683239 0.422692882133} C1 1 1
14 {} {0.337593167259 0.507633131805 0.533748889032} Si1 2 1
14 {} {0.411871331265 0.582752654591 0.418507787191} Si2 3 1
8 {} {0.34083236452 0.567905326298 0.609014679266} O1 4 1
8 {} {0.28467213636 0.485644503119 0.525813611232} O2 5 1
6 {} {0.369227078883 0.431667726265 0.569143246398} C2 6 1
6 {} {0.460942222498 0.525152615407 0.412232068106} C3 7 1
8 {} {0.413468864408 0.627174610218 0.513603863246} O3 8 1
8 {} {0.412191835912 0.63364110915 0.330721127664} O4 9 1
14 {} {0.232342911818 0.491259036951 0.556421696815} Si3 10 1
7 {} {0.212692352408 0.412537829915 0.587854803937} N1 11 1
14 {} {0.17665605796 0.408182367508 0.679699421735} Si4 12 1
14 {} {0.228297459941 0.342526094305 0.523919913084} Si5 13 1
7 {} {0.229515682436 0.354892259133 0.410302686232} N2 14 1
7 {} {0.129149631242 0.456517643663 0.672517919343} N3 15 1
1 {} {0.356181460768 0.500203052561 0.372659304381} H1 16 1
1 {} {0.331697343771 0.577808284501 0.40069408272} H2 17 1
1 {} {0.364619510771 0.600037967672 0.595958277891} H3 18 1
1 {} {0.365906473847 0.390669708179 0.520645142616} H4 19 1
1 {} {0.356552579382 0.413610911905 0.633647134222} H5 20 1
1 {} {0.404939279774 0.442645023908 0.57743666117} H6 21 1
1 {} {0.492722559787 0.55280140725 0.411457308695} H7 22 1
1 {} {0.459516149223 0.494562570346 0.351260453302} H8 23 1
1 {} {0.461906709075 0.49099105767 0.46966299871} H9 24 1
1 {} {0.438726684604 0.656479161742 0.523890772331} H10 25 1
1 {} {0.440533969406 0.642450685015 0.301950121227} H11 26 1
1 {} {0.226553707325 0.536902773007 0.63443667848} H12 27 1
1 {} {0.206817381458 0.5178014486 0.478725455145} H13 28 1
1 {} {0.163764340357 0.336487080849 0.687832260369} H14 29 1
1 {} {0.199691746107 0.432521334571 0.761600070241} H15 30 1
1 {} {0.274222816962 0.320837416559 0.548828838892} H16 31 1
1 {} {0.195162986549 0.289108256593 0.544193623544} H17 32 1
1 {} {0.255948830598 0.378893951154 0.382363286225} H18 33 1
1 {} {0.201040470045 0.365557861758 0.376295949766} H19 34 1
1 {} {0.128951518471 0.504103654729 0.696299881673} H20 35 1
1 {} {0.106476006264 0.450582810373 0.622754353948} H21 36 1
6 {} {0.585331736669 0.342022629225 0.309172249487} C4 37 1
14 {} {0.580555450563 0.375592155151 0.42615350316} Si6 38 1
14 {} {0.569380822292 0.252936235863 0.291262895364} Si7 39 1
8 {} {0.609181540251 0.326519051429 0.494179748816} O5 40 1
8 {} {0.603203296087 0.450627933158 0.431179129564} O6 41 1
6 {} {0.521299233075 0.384291525285 0.462787008662} C5 42 1
6 {} {0.508478560435 0.242332031673 0.267623438054} C6 43 1
8 {} {0.584662614594 0.214305189242 0.385535145415} O7 44 1
8 {} {0.599098785843 0.215940265407 0.211374520431} O8 45 1
14 {} {0.646932515366 0.495476682499 0.459829678329} Si8 46 1
7 {} {0.63143930549 0.576557666932 0.486909376674} N4 47 1
14 {} {0.637685009546 0.604103553384 0.597205847713} Si9 48 1
14 {} {0.607553019937 0.630211733504 0.407420155593} Si10 49 1
7 {} {0.618542145255 0.611169853233 0.297846042698} N5 50 1
7 {} {0.690710289155 0.623919401088 0.63336554568} N6 51 1
1 {} {0.565916329649 0.373791164687 0.263229891972} H22 52 1
1 {} {0.62065916487 0.347168817501 0.289582684158} H23 53 1
1 {} {0.607630482119 0.279378956152 0.476696590799} H24 54 1
1 {} {0.502184034127 0.417267569788 0.418230716169} H25 55 1
1 {} {0.52008492866 0.405771693036 0.530304509985} H26 56 1
1 {} {0.504512569004 0.335382831442 0.465169797954} H27 57 1
1 {} {0.499141802557 0.189229153427 0.262966659564} H28 58 1
1 {} {0.499248273267 0.266515115533 0.204246992164} H29 59 1
1 {} {0.488056145612 0.265261408578 0.320350341731} H30 60 1
1 {} {0.587318997393 0.165958636882 0.38328830452} H31 61 1
1 {} {0.585889653281 0.211928896639 0.152654438215} H32 62 1
1 {} {0.668938910958 0.466661824913 0.540474775526} H33 63 1
1 {} {0.67866573252 0.495047499512 0.383186094113} H34 64 1
1 {} {0.610414274991 0.666364554944 0.604013428128} H35 65 1
1 {} {0.621559597285 0.551192127616 0.659240962403} H36 66 1
1 {} {0.557817016184 0.629297076108 0.415603857959} H37 67 1
1 {} {0.624481852367 0.698987471443 0.426127888792} H38 68 1
1 {} {0.602288089298 0.572421958439 0.268328928572} H39 69 1
1 {} {0.65022451852 0.614478163262 0.274034420504} H40 70 1
1 {} {0.712075781381 0.586763831693 0.651421730401} H41 71 1
1 {} {0.707654215294 0.663072660324 0.606301759456} H42 72 1
@end
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Constraints string {a b c A B G}
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@data
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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@data
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