iterations/neb0_image02_iter64.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 {} {0.205444389989 0.528987867872 0.309400364212} C1 1 1
14 {} {0.259138292164 0.491308625323 0.26808828775} Si1 2 1
14 {} {0.158412889784 0.537098325197 0.229081446549} Si2 3 1
8 {} {0.271616867654 0.522857880821 0.169258386937} O1 4 1
8 {} {0.299437440552 0.512156130681 0.338586750033} O2 5 1
6 {} {0.256941144425 0.398223757715 0.262026343808} C2 6 1
6 {} {0.126703995437 0.457485852105 0.211522936593} C3 7 1
8 {} {0.182395794235 0.562764791052 0.134285048816} O3 8 1
8 {} {0.123257034616 0.598051680519 0.257688881321} O4 9 1
14 {} {0.350722695558 0.541232298227 0.344749758675} Si3 10 1
7 {} {0.385594913069 0.478476804349 0.386392166935} N1 11 1
14 {} {0.439636870012 0.475855936939 0.343947816203} Si4 12 1
14 {} {0.365374104003 0.423935795396 0.468940639667} Si5 13 1
7 {} {0.335679837379 0.461091283606 0.554060263134} N2 14 1
7 {} {0.46179913329 0.55540722426 0.349310104614} N3 15 1
1 {} {0.19376076784 0.500929150413 0.368278369431} H1 16 1
1 {} {0.213273434529 0.579944939998 0.333044884752} H2 17 1
1 {} {0.246518042761 0.54441297858 0.139172924949} H3 18 1
1 {} {0.251510665759 0.374858188638 0.327537137878} H4 19 1
1 {} {0.288600063872 0.378994232983 0.235284279971} H5 20 1
1 {} {0.230196097597 0.381638811031 0.216880580939} H6 21 1
1 {} {0.100401777745 0.464110495225 0.16110639262} H7 22 1
1 {} {0.110856780787 0.439866905601 0.273435623437} H8 23 1
1 {} {0.148970522216 0.417501834681 0.187989368369} H9 24 1
1 {} {0.163688252626 0.586417502894 0.0917488041585} H10 25 1
1 {} {0.0947530666067 0.585260516548 0.283045409432} H11 26 1
1 {} {0.367379692881 0.561701951003 0.255308342015} H12 27 1
1 {} {0.349353198357 0.599862867067 0.406045836642} H13 28 1
1 {} {0.46365936912 0.42319444522 0.39617610225} H14 29 1
1 {} {0.441423750585 0.45791356674 0.247399043773} H15 30 1
1 {} {0.334141170299 0.374669259657 0.428022398313} H16 31 1
1 {} {0.404897324203 0.389758341824 0.507953621675} H17 32 1
1 {} {0.304097950845 0.476979607654 0.542032253228} H18 33 1
1 {} {0.35111209571 0.492472467764 0.597859981355} H19 34 1
1 {} {0.485272890013 0.570124009207 0.304249102154} H20 35 1
1 {} {0.466553216666 0.578424242155 0.408799353754} H21 36 1
6 {} {0.655409697815 0.637780193197 0.502553833161} C4 37 1
14 {} {0.615777314556 0.573495143201 0.456329874428} Si6 38 1
14 {} {0.652528883507 0.724410013955 0.457633944708} Si7 39 1
8 {} {0.611757401168 0.582034498763 0.346789933354} O5 40 1
8 {} {0.636037445472 0.498988917941 0.479425105718} O6 41 1
6 {} {0.558903665479 0.57925228323 0.506652323534} C5 42 1
6 {} {0.604919238982 0.774785348284 0.502612699976} C6 43 1
8 {} {0.648118485391 0.713080486053 0.347167396278} O7 44 1
8 {} {0.699929847022 0.766529340674 0.472204368246} O8 45 1
14 {} {0.646258543434 0.420993217135 0.451544914762} Si8 46 1
7 {} {0.60093546534 0.368546424928 0.46928030576} N4 47 1
14 {} {0.580998795502 0.319683482852 0.380169641419} Si9 48 1
14 {} {0.576196161409 0.364410270855 0.575075819531} Si10 49 1
7 {} {0.611557276125 0.384127134169 0.661560091719} N5 50 1
7 {} {0.615187595849 0.256369293052 0.341350345413} N6 51 1
1 {} {0.651593028665 0.639088895211 0.57570424095} H22 52 1
1 {} {0.689589167008 0.619680254345 0.489306812547} H23 53 1
1 {} {0.624914540593 0.62351257444 0.32377198486} H24 54 1
1 {} {0.55876180718 0.570538606721 0.579057252588} H25 55 1
1 {} {0.537488819161 0.541228274112 0.47544386649} H26 56 1
1 {} {0.543987522308 0.628560963645 0.493870782495} H27 57 1
1 {} {0.604215914055 0.825154376579 0.47305671866} H28 58 1
1 {} {0.607127908654 0.780544429078 0.575497829008} H29 59 1
1 {} {0.572755392748 0.750727413869 0.487882563357} H30 60 1
1 {} {0.656594870976 0.750205481626 0.308893715708} H31 61 1
1 {} {0.700453304228 0.800642757175 0.517636033343} H32 62 1
1 {} {0.657634256994 0.415877862603 0.35491815707} H33 63 1
1 {} {0.685450159111 0.40063185544 0.506496141957} H34 64 1
1 {} {0.539176398838 0.288585398607 0.413855156565} H35 65 1
1 {} {0.573092224656 0.363084726623 0.300969157526} H36 66 1
1 {} {0.538397109827 0.412700961158 0.582669742536} H37 67 1
1 {} {0.559600670099 0.294621903308 0.587464024396} H38 68 1
1 {} {0.617147614623 0.433061977728 0.677848767835} H39 69 1
1 {} {0.638373041433 0.355237105408 0.676609513383} H40 70 1
1 {} {0.639795565999 0.267221944255 0.297716336771} H41 71 1
1 {} {0.624437273445 0.217938535493 0.38207994173} 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
@Columns AsymmetricBond
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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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end