iterations/neb0_image09_iter39.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_image09
@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 {} {0.254491654263 0.52040321596 0.392739482545} C1 1 1
14 {} {0.302284032559 0.481000529114 0.350491041785} Si1 2 1
14 {} {0.211817756605 0.527715870953 0.314905007938} Si2 3 1
8 {} {0.321908081541 0.500266959853 0.248443315672} O1 4 1
8 {} {0.320480993846 0.532565277226 0.450917337587} O2 5 1
6 {} {0.312016224943 0.387536868515 0.352564093698} C2 6 1
6 {} {0.181715815004 0.447344796497 0.29753206923} C3 7 1
8 {} {0.237831440567 0.565014248475 0.228601259007} O3 8 1
8 {} {0.176288797725 0.582407351347 0.350995323496} O4 9 1
14 {} {0.37666992425 0.525883592203 0.410440197314} Si3 10 1
7 {} {0.369626591831 0.405807374664 0.42356731583} N1 11 1
14 {} {0.334662431717 0.343988395238 0.112044177756} Si4 12 1
14 {} {0.397410254498 0.395476429364 0.572813119007} Si5 13 1
7 {} {0.384490892683 0.442140123069 0.659078001984} N2 14 1
7 {} {0.0734688606096 0.665726501647 -0.289260957545} N3 15 1
1 {} {0.248445260372 0.490447955104 0.453476661657} H1 16 1
1 {} {0.270222272762 0.569042044558 0.416671294191} H2 17 1
1 {} {0.300300841386 0.535836936961 0.220869145699} H3 18 1
1 {} {0.306149513222 0.362543991096 0.415974928071} H4 19 1
1 {} {0.343463502532 0.366601339578 0.32735820603} H5 20 1
1 {} {0.285629124044 0.372284519584 0.307582144707} H6 21 1
1 {} {0.155068437316 0.455573531727 0.24833349338} H7 22 1
1 {} {0.165814658654 0.433074146134 0.361595179807} H8 23 1
1 {} {0.2027120004 0.404981578547 0.276377375802} H9 24 1
1 {} {0.215515281473 0.57998475561 0.180434141593} H10 25 1
1 {} {0.147614948096 0.566391560632 0.37883786821} H11 26 1
1 {} {0.380535923409 0.538876815983 0.31878383386} H12 27 1
1 {} {0.411495984851 0.584059240988 0.490917216649} H13 28 1
1 {} {0.499658229714 0.591134510945 0.32601312915} H14 29 1
1 {} {0.439059514427 0.197785290206 0.135394601941} H15 30 1
1 {} {0.369864180069 0.319517134109 0.554383241327} H16 31 1
1 {} {0.456353776251 0.37620093814 0.591999165543} H17 32 1
1 {} {0.354907877254 0.471010196092 0.643618754814} H18 33 1
1 {} {0.400744059598 0.484916062405 0.693300449471} H19 34 1
1 {} {0.297905284572 0.531662543582 0.182037711754} H20 35 1
1 {} {-0.192019431736 0.700168168945 -0.282544309715} H21 36 1
6 {} {0.747791046684 0.685783197747 0.418224289521} C4 37 1
14 {} {0.736742478282 0.639149209708 0.504849389273} Si6 38 1
14 {} {0.630457612761 0.75415111515 0.3552742963} Si7 39 1
8 {} {0.511558410252 0.623548769132 0.473337780844} O5 40 1
8 {} {0.647936867735 0.512857691583 0.382443428915} O6 41 1
6 {} {0.776249631724 0.652760686506 0.915302625083} C5 42 1
6 {} {0.55619745536 0.773442204033 0.411597040633} C6 43 1
8 {} {0.602736591328 0.724651486934 0.254848458719} O7 44 1
8 {} {0.660066823097 0.839879769828 0.351010189985} O8 45 1
14 {} {0.604213807474 0.418613219575 0.368839040532} Si8 46 1
7 {} {0.548037331917 0.380718237248 0.382142210212} N4 47 1
14 {} {0.5311007178 0.325962421017 0.30057359022} Si9 48 1
14 {} {0.534327032713 0.365181058035 0.514683820505} Si10 49 1
7 {} {0.572328192256 0.386416926008 0.568260482193} N5 50 1
7 {} {0.560303811303 0.26316678218 0.246957094575} N6 51 1
1 {} {0.651821394036 0.658829020427 0.456346254495} H22 52 1
1 {} {0.793416845771 0.733175257674 0.456685125979} H23 53 1
1 {} {0.528614109738 0.607273991011 0.271492701584} H24 54 1
1 {} {0.747130700453 0.777039777312 1.04295001746} H25 55 1
1 {} {1.04240867784 0.346124237557 1.03748959296} H26 56 1
1 {} {0.613082566318 0.476440958487 0.619216893338} H27 57 1
1 {} {0.552379002271 0.82797184427 0.379929187385} H28 58 1
1 {} {0.554628319833 0.788298752378 0.485017292479} H29 59 1
1 {} {0.519785666303 0.758632712091 0.396351274794} H30 60 1
1 {} {0.598848844133 0.761618664476 0.198489134619} H31 61 1
1 {} {0.65114818323 0.842672145409 0.443368761981} H32 62 1
1 {} {0.603591718827 0.415395850266 0.255065458136} H33 63 1
1 {} {0.641981046009 0.392905949925 0.423055573779} H34 64 1
1 {} {0.486097104334 0.293299635419 0.326948799138} H35 65 1
1 {} {0.517899316552 0.373512014267 0.221464723195} H36 66 1
1 {} {0.505285354958 0.423700683346 0.587126543415} H37 67 1
1 {} {0.505249774365 0.29680494903 0.5029902935} H38 68 1
1 {} {0.564245996481 0.433116417809 0.599407747837} H39 69 1
1 {} {0.603605540002 0.361100690054 0.612462558286} H40 70 1
1 {} {0.583947128341 0.275937129012 0.205120399958} H41 71 1
1 {} {0.567857779837 0.221800068986 0.283200425318} 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
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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end