iterations/neb0_image02_iter41.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#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 {} {0.205804564538 0.537254818631 0.302841416467} C1 1 1
14 {} {0.258010256211 0.491366828658 0.278417192074} Si1 2 1
14 {} {0.15652316714 0.535156942419 0.229088575331} Si2 3 1
8 {} {0.265776124928 0.492977192044 0.158592771005} O1 4 1
8 {} {0.307592744273 0.509370958046 0.328024322856} O2 5 1
6 {} {0.255209461236 0.399059567122 0.275221991542} C2 6 1
6 {} {0.123863951277 0.456008921665 0.215101845377} C3 7 1
8 {} {0.174930218118 0.551551807517 0.128165844118} O3 8 1
8 {} {0.126195213655 0.593161838398 0.284310810337} O4 9 1
14 {} {0.355864890058 0.549147318845 0.354446265416} Si3 10 1
7 {} {0.391714726839 0.488764604083 0.394752365853} N1 11 1
14 {} {0.437309225775 0.462819136677 0.326563180247} Si4 12 1
14 {} {0.374607360822 0.428536161827 0.477789485923} Si5 13 1
7 {} {0.331698284464 0.448201484466 0.559080854778} N2 14 1
7 {} {0.459568661956 0.540382255869 0.329821671232} N3 15 1
1 {} {0.195900250134 0.506961608636 0.359228254518} H1 16 1
1 {} {0.220468979093 0.587496782521 0.317753103657} H2 17 1
1 {} {0.253857206934 0.544463831306 0.127584553228} H3 18 1
1 {} {0.248012376171 0.36064437174 0.328470147824} H4 19 1
1 {} {0.285381565644 0.37139348785 0.252884164995} H5 20 1
1 {} {0.228981928718 0.388789227842 0.225997570816} H6 21 1
1 {} {0.100589287218 0.47219686625 0.158744767939} H7 22 1
1 {} {0.104602412828 0.442584949628 0.276438706785} H8 23 1
1 {} {0.14601026818 0.414485892302 0.192334318149} H9 24 1
1 {} {0.154351367721 0.590317716841 0.097732483071} H10 25 1
1 {} {0.0949293709918 0.575664873133 0.299109050182} H11 26 1
1 {} {0.371583469195 0.570780007786 0.277447217677} H12 27 1
1 {} {0.351320269659 0.599475641543 0.410442953596} H13 28 1
1 {} {0.460702838711 0.415032296408 0.376553628037} H14 29 1
1 {} {0.439380146639 0.442725379482 0.240942012452} H15 30 1
1 {} {0.345920038407 0.380498910352 0.426266427343} H16 31 1
1 {} {0.413669684486 0.386438097113 0.5054466959} H17 32 1
1 {} {0.303907839067 0.466705545861 0.531425218347} H18 33 1
1 {} {0.340739773008 0.499488274995 0.593846989575} H19 34 1
1 {} {0.492978293509 0.560896008948 0.301778039932} H20 35 1
1 {} {0.45549383115 0.580424159832 0.372849915918} H21 36 1
6 {} {0.658382684144 0.642813216771 0.495132836795} C4 37 1
14 {} {0.617518940383 0.575058714886 0.471883353469} Si6 38 1
14 {} {0.648756491027 0.728191594729 0.453693764934} Si7 39 1
8 {} {0.590796220472 0.590348567524 0.363351606373} O5 40 1
8 {} {0.649943535753 0.506553552155 0.481990957044} O6 41 1
6 {} {0.566427988407 0.578902013656 0.548025988956} C5 42 1
6 {} {0.603261205333 0.78304906328 0.507603619388} C6 43 1
8 {} {0.647450601907 0.711723764985 0.342559112749} O7 44 1
8 {} {0.693294425691 0.785685013594 0.453415271029} O8 45 1
14 {} {0.650043041356 0.425607647734 0.463295119514} Si8 46 1
7 {} {0.608338061236 0.367352484456 0.462397294875} N4 47 1
14 {} {0.59140412005 0.320691285537 0.379248762014} Si9 48 1
14 {} {0.570046910563 0.353448567621 0.540619862932} Si10 49 1
7 {} {0.633149804215 0.391451515706 0.649374995364} N5 50 1
7 {} {0.59959959001 0.254752466586 0.306726415268} N6 51 1
1 {} {0.657611131394 0.640033039668 0.567644552065} H22 52 1
1 {} {0.695636545976 0.64128717823 0.477291044233} H23 53 1
1 {} {0.618469948332 0.617795811193 0.323939310048} H24 54 1
1 {} {0.55210882767 0.586286244768 0.623927944805} H25 55 1
1 {} {0.558188110732 0.527356129947 0.512471445174} H26 56 1
1 {} {0.54296384558 0.61882086483 0.505088916257} H27 57 1
1 {} {0.602459358318 0.8308950021 0.467705051159} H28 58 1
1 {} {0.603924981094 0.791693235339 0.581783524339} H29 59 1
1 {} {0.570308077685 0.761058298889 0.494097497332} H30 60 1
1 {} {0.658803463377 0.747834295035 0.300284534437} H31 61 1
1 {} {0.697449854938 0.80518027853 0.508754996702} H32 62 1
1 {} {0.656861523737 0.419019205967 0.353951135337} H33 63 1
1 {} {0.690750219735 0.406518687889 0.518002626252} H34 64 1
1 {} {0.541451605674 0.309769160196 0.41382737007} H35 65 1
1 {} {0.575342583072 0.372516557072 0.300838110623} H36 66 1
1 {} {0.532086279271 0.393443824613 0.604264791206} H37 67 1
1 {} {0.569777206625 0.276187032507 0.593256173628} H38 68 1
1 {} {0.607291912523 0.429243558563 0.671082717277} H39 69 1
1 {} {0.633617061685 0.365582975317 0.685466995652} H40 70 1
1 {} {0.629219659398 0.265420958186 0.277127730463} H41 71 1
1 {} {0.611492565683 0.20450530496 0.354189228386} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
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}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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