./iterations/neb0_image08_iter16.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#MD System 2.0
@Title neb0_image08
@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 {} {0.221025856985 0.525798467085 0.33565731935} C1 1 1
14 {} {0.274977610302 0.488805101564 0.293878017903} Si1 2 1
14 {} {0.174362735717 0.534259210283 0.254628419331} Si2 3 1
8 {} {0.287525393044 0.521843715318 0.196022411986} O1 4 1
8 {} {0.314900454018 0.509210220379 0.364738185025} O2 5 1
6 {} {0.272993837094 0.395615196018 0.286803218351} C2 6 1
6 {} {0.14278238071 0.454565337132 0.236913706879} C3 7 1
8 {} {0.198851891857 0.560232642789 0.160392290298} O3 8 1
8 {} {0.13898503422 0.59530512525 0.281598919668} O4 9 1
14 {} {0.366393737535 0.538043817384 0.369742232209} Si3 10 1
7 {} {0.400530588395 0.474763285204 0.411972739024} N1 11 1
14 {} {0.453593321542 0.47169138662 0.367773512514} Si4 12 1
14 {} {0.380585873677 0.420906019277 0.494863497196} Si5 13 1
7 {} {0.351593188717 0.458653968476 0.579923491554} N2 14 1
7 {} {0.47072596614 0.554619398651 0.36661319352} N3 15 1
1 {} {0.209416529106 0.497169733756 0.394111077996} H1 16 1
1 {} {0.228882700427 0.576632450063 0.359804486395} H2 17 1
1 {} {0.262028952656 0.542007114283 0.165251939519} H3 18 1
1 {} {0.267832660166 0.372621607524 0.352624019386} H4 19 1
1 {} {0.304705241183 0.37655746202 0.260059812679} H5 20 1
1 {} {0.246216296342 0.37852579235 0.242118023544} H6 21 1
1 {} {0.116272478377 0.460770383979 0.18684669946} H7 22 1
1 {} {0.127244005743 0.436825019774 0.299108671738} H8 23 1
1 {} {0.165185308712 0.414756390297 0.213294628763} H9 24 1
1 {} {0.180313167667 0.583214705892 0.117153257841} H10 25 1
1 {} {0.110596652962 0.583013508568 0.307674685991} H11 26 1
1 {} {0.382741223233 0.557971251833 0.280083660998} H12 27 1
1 {} {0.365317087595 0.596778800126 0.430902921527} H13 28 1
1 {} {0.479607878844 0.422276920029 0.422529208195} H14 29 1
1 {} {0.457713172665 0.455116572363 0.272380591708} H15 30 1
1 {} {0.349355428812 0.371777322396 0.454041729162} H16 31 1
1 {} {0.42026869605 0.386690597409 0.533408028934} H17 32 1
1 {} {0.320046229689 0.475176625347 0.56871871169} H18 33 1
1 {} {0.367624256995 0.489082854537 0.623703145431} H19 34 1
1 {} {0.498668369731 0.567496183821 0.330746111648} H20 35 1
1 {} {0.475695970573 0.576372542318 0.427093350947} H21 36 1
6 {} {0.639884106736 0.640411787826 0.476911294254} C4 37 1
14 {} {0.601584610841 0.576876489883 0.430306223049} Si6 38 1
14 {} {0.636903843792 0.72672592473 0.432134122082} Si7 39 1
8 {} {0.596774813938 0.584678342631 0.320477724388} O5 40 1
8 {} {0.619495649197 0.501306869793 0.453227019395} O6 41 1
6 {} {0.547208888735 0.58465748469 0.48516565755} C5 42 1
6 {} {0.589255515213 0.777123979749 0.476871536611} C6 43 1
8 {} {0.632556274801 0.715832263068 0.321645541009} O7 44 1
8 {} {0.684438258377 0.768118244539 0.447797859411} O8 45 1
14 {} {0.629978699121 0.423360463939 0.425585215006} Si8 46 1
7 {} {0.584645925077 0.371429267 0.443665491711} N4 47 1
14 {} {0.56524249294 0.321912606459 0.3551647263} Si9 48 1
14 {} {0.559924753928 0.3680272949 0.549941535592} Si10 49 1
7 {} {0.595291050365 0.386796688496 0.636789816379} N5 50 1
7 {} {0.600061121985 0.259304221762 0.317554930201} N6 51 1
1 {} {0.635024917963 0.641490378632 0.549811799588} H22 52 1
1 {} {0.673665541503 0.621504198915 0.464590573012} H23 53 1
1 {} {0.609541873111 0.626639391449 0.297842838215} H24 54 1
1 {} {0.544177410002 0.57320645681 0.556064572022} H25 55 1
1 {} {0.529644529036 0.543097492206 0.454171336276} H26 56 1
1 {} {0.529457504458 0.631309476963 0.468698545311} H27 57 1
1 {} {0.588472667173 0.827568041493 0.447480173486} H28 58 1
1 {} {0.591282461969 0.782665337395 0.549824056796} H29 59 1
1 {} {0.55716068362 0.753026578585 0.461715603065} H30 60 1
1 {} {0.640525761488 0.75329105831 0.283727719465} H31 61 1
1 {} {0.684783822834 0.80312091203 0.49244511636} H32 62 1
1 {} {0.641524151878 0.418586382716 0.328785262474} H33 63 1
1 {} {0.66920039694 0.403314362344 0.480361416576} H34 64 1
1 {} {0.523376354582 0.290253222152 0.388037136552} H35 65 1
1 {} {0.556930814106 0.365028030939 0.2757768979} H36 66 1
1 {} {0.522928629932 0.417488287873 0.557128536349} H37 67 1
1 {} {0.542769807679 0.29860055009 0.561955959321} H38 68 1
1 {} {0.601760482894 0.435391394232 0.65212231056} H39 69 1
1 {} {0.622293123936 0.357719052948 0.650325712462} H40 70 1
1 {} {0.624721799668 0.270587745271 0.273560097498} H41 71 1
1 {} {0.609628938205 0.221705941623 0.358967845766} H42 72 1
@end
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Constraints string {a b c A B G}
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PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Type string atom
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@data
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