iterations/neb0_image01_iter31.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_image01
@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 {} {0.202555788961 0.52920959409 0.30558628057} C1 1 1
14 {} {0.256434098664 0.492097434659 0.263751907399} Si1 2 1
14 {} {0.155844586333 0.537643128963 0.224660904749} Si2 3 1
8 {} {0.268989947288 0.5251423522 0.165839389021} O1 4 1
8 {} {0.296482892109 0.512293301494 0.334604547077} O2 5 1
6 {} {0.254449461548 0.398918725626 0.256876031965} C2 6 1
6 {} {0.124253172422 0.457985710965 0.206924913716} C3 7 1
8 {} {0.180275951041 0.563375774493 0.130261180825} O3 8 1
8 {} {0.120508303416 0.598764216364 0.251860013973} O4 9 1
14 {} {0.347933395686 0.541390663915 0.339855651032} Si3 10 1
7 {} {0.382708798226 0.478539434944 0.381646232559} N1 11 1
14 {} {0.437136204006 0.476915373733 0.340764879472} Si4 12 1
14 {} {0.362293923404 0.424262806988 0.464341894802} Si5 13 1
7 {} {0.333107224956 0.462024243068 0.549730098891} N2 14 1
7 {} {0.459177121522 0.55661277293 0.346909198432} N3 15 1
1 {} {0.190882919319 0.500630758695 0.364049502324} H1 16 1
1 {} {0.210385836274 0.580071659694 0.32967668623} H2 17 1
1 {} {0.243514917074 0.545441174055 0.135173098655} H3 18 1
1 {} {0.249286171107 0.375913105563 0.322706276104} H4 19 1
1 {} {0.28616937196 0.37990315278 0.230117541453} H5 20 1
1 {} {0.227664002476 0.381916510146 0.212147609016} H6 21 1
1 {} {0.0977383902782 0.464235601446 0.156862613096} H7 22 1
1 {} {0.108693117311 0.440305349387 0.269120495827} H8 23 1
1 {} {0.146616503902 0.418118142303 0.183318623023} H9 24 1
1 {} {0.161798517678 0.586634673809 0.0872192500808} H10 25 1
1 {} {0.092126252739 0.586344334196 0.277719038432} H11 26 1
1 {} {0.364345585578 0.561455962959 0.250038641021} H12 27 1
1 {} {0.34674377403 0.60022092628 0.400940896872} H13 28 1
1 {} {0.461072084651 0.424362922138 0.393214371541} H14 29 1
1 {} {0.439181667851 0.459583515324 0.243943858773} H15 30 1
1 {} {0.330838644019 0.37515066176 0.423956078063} H16 31 1
1 {} {0.401766179292 0.39000877414 0.503539385508} H17 32 1
1 {} {0.301467915851 0.478465405207 0.538661064638} H18 33 1
1 {} {0.349058703502 0.492503654311 0.593645693174} H19 34 1
1 {} {0.481961538459 0.571548045111 0.300898247603} H20 35 1
1 {} {0.465010153499 0.578846770138 0.406925276096} H21 36 1
6 {} {0.657683679882 0.636758835658 0.507025882973} C4 37 1
14 {} {0.618210696683 0.572837348768 0.459228179118} Si6 38 1
14 {} {0.655337673709 0.723376751784 0.462066791176} Si7 39 1
8 {} {0.615974679386 0.581033210311 0.349566258783} O5 40 1
8 {} {0.638039410865 0.498139686838 0.483576671239} O6 41 1
6 {} {0.561057992971 0.578904562106 0.508290417072} C5 42 1
6 {} {0.607719908388 0.773801446845 0.506823550822} C6 43 1
8 {} {0.651335677521 0.712443099218 0.351595966063} O7 44 1
8 {} {0.702871051922 0.764912316221 0.477711719766} O8 45 1
14 {} {0.648558606271 0.420229406964 0.455635278646} Si8 46 1
7 {} {0.603170741907 0.368081205769 0.473668099301} N4 47 1
14 {} {0.583583683375 0.318887481504 0.385145213584} Si9 48 1
14 {} {0.578506942457 0.364590147027 0.58009270248} Si10 49 1
7 {} {0.613644260678 0.383432909589 0.667134938746} N5 50 1
7 {} {0.618576589607 0.256133646474 0.347805475994} N6 51 1
1 {} {0.653606580708 0.638260754202 0.580110586557} H22 52 1
1 {} {0.691765353561 0.618061110204 0.494471919137} H23 53 1
1 {} {0.628228793028 0.623419993004 0.327609917278} H24 54 1
1 {} {0.561119026489 0.569047250926 0.580467865249} H25 55 1
1 {} {0.538982026228 0.541939584256 0.476554865802} H26 56 1
1 {} {0.546583290299 0.628824890094 0.49736002759} H27 57 1
1 {} {0.606966169311 0.824254876263 0.477478773757} H28 58 1
1 {} {0.60982124963 0.779320508232 0.579779406858} H29 59 1
1 {} {0.575629506222 0.749663902872 0.491758264206} H30 60 1
1 {} {0.659152895055 0.749955206863 0.313655106118} H31 61 1
1 {} {0.703252801144 0.799804819102 0.522557712919} H32 62 1
1 {} {0.660056610892 0.41515828929 0.358875594007} H33 63 1
1 {} {0.687726211213 0.399767916197 0.510432061707} H34 64 1
1 {} {0.541806858561 0.286918974251 0.417962842462} H35 65 1
1 {} {0.575434915849 0.361690143776 0.305491923324} H36 66 1
1 {} {0.541223926013 0.41385387056 0.586361292787} H37 67 1
1 {} {0.561381778851 0.295106442331 0.591736224427} H38 68 1
1 {} {0.620229512526 0.432041159921 0.68185622522} H39 69 1
1 {} {0.64071831176 0.354386420391 0.680228830243} H40 70 1
1 {} {0.643163344922 0.267171818023 0.303374544237} H41 71 1
1 {} {0.628083985235 0.218256366582 0.388829635708} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end