iterations/neb0_image08_iter53.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_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 {} {0.223845884073 0.52525887009 0.340669270244} C1 1 1
14 {} {0.277378830767 0.487974294696 0.298950639093} Si1 2 1
14 {} {0.177657840906 0.533822242814 0.260040093625} Si2 3 1
8 {} {0.290493727104 0.519377884999 0.200286933473} O1 4 1
8 {} {0.31472122672 0.511641026991 0.372816158529} O2 5 1
6 {} {0.276368710343 0.394649715724 0.292756931415} C2 6 1
6 {} {0.14626423156 0.454046001748 0.242206375943} C3 7 1
8 {} {0.202272843357 0.560827693542 0.16651006926} O3 8 1
8 {} {0.142224834386 0.59435145751 0.288331406159} O4 9 1
14 {} {0.366460392673 0.536015163928 0.373385656292} Si3 10 1
7 {} {0.39839889599 0.468420326902 0.409885057231} N1 11 1
14 {} {0.446866465314 0.467501974264 0.348861502963} Si4 12 1
14 {} {0.382417114409 0.418315626984 0.499502677904} Si5 13 1
7 {} {0.354450124704 0.457436213128 0.586510634305} N2 14 1
7 {} {0.447420607631 0.557089893122 0.320774718728} N3 15 1
1 {} {0.212822752795 0.496668453257 0.399493426631} H1 16 1
1 {} {0.232666638299 0.575755021623 0.364663104835} H2 17 1
1 {} {0.265450045364 0.541408132016 0.169966625496} H3 18 1
1 {} {0.271087324458 0.37147682883 0.358426106014} H4 19 1
1 {} {0.308085074335 0.375533118506 0.266024755436} H5 20 1
1 {} {0.249632094497 0.377836401789 0.247825635283} H6 21 1
1 {} {0.119738495287 0.460468969712 0.192300555833} H7 22 1
1 {} {0.130681210754 0.436803907541 0.304552768555} H8 23 1
1 {} {0.168392758651 0.413810777817 0.218897038751} H9 24 1
1 {} {0.183398076128 0.582905796049 0.122837960199} H10 25 1
1 {} {0.113867284922 0.581159176094 0.314024698236} H11 26 1
1 {} {0.381420241638 0.556312363614 0.282583602806} H12 27 1
1 {} {0.36944664731 0.595184067359 0.436238067949} H13 28 1
1 {} {0.481769337529 0.438822964121 0.411368324272} H14 29 1
1 {} {0.453870017918 0.430334042623 0.262019515441} H15 30 1
1 {} {0.350999752662 0.366905047569 0.464218308183} H16 31 1
1 {} {0.423120681439 0.386268461393 0.538556116179} H17 32 1
1 {} {0.323321256838 0.474910758993 0.575510393736} H18 33 1
1 {} {0.37028978458 0.488488971058 0.629474367229} H19 34 1
1 {} {0.48261555349 0.566316288095 0.31871987151} H20 35 1
1 {} {0.430977450893 0.588113888714 0.375241314139} H21 36 1
6 {} {0.649298433322 0.643505984634 0.472272313428} C4 37 1
14 {} {0.608310715166 0.580113877003 0.436851855962} Si6 38 1
14 {} {0.637039554589 0.729007444356 0.425846049966} Si7 39 1
8 {} {0.58947213411 0.588885471266 0.333873598792} O5 40 1
8 {} {0.624084312463 0.50258746612 0.448212077582} O6 41 1
6 {} {0.561186611928 0.582764926168 0.515494784871} C5 42 1
6 {} {0.586725648303 0.776647024692 0.470703280397} C6 43 1
8 {} {0.630714650478 0.717165050809 0.31580986479} O7 44 1
8 {} {0.682678026772 0.776416855887 0.43876154364} O8 45 1
14 {} {0.628229897797 0.422929404422 0.420085870896} Si8 46 1
7 {} {0.58165502156 0.372936007376 0.439163468656} N4 47 1
14 {} {0.561650636716 0.322706519312 0.349734979995} Si9 48 1
14 {} {0.557218692995 0.367647783092 0.545560244426} Si10 49 1
7 {} {0.593162370948 0.386551056496 0.631184907893} N5 50 1
7 {} {0.596228150209 0.25967523736 0.311424044962} N6 51 1
1 {} {0.639276585281 0.644532699708 0.543067199329} H22 52 1
1 {} {0.685137809556 0.633493924524 0.465961687928} H23 53 1
1 {} {0.601802740233 0.624511662398 0.297465132283} H24 54 1
1 {} {0.563462493346 0.592741277036 0.585648831816} H25 55 1
1 {} {0.554549051414 0.530203141693 0.500620692317} H26 56 1
1 {} {0.5345108592 0.617336693291 0.483694245569} H27 57 1
1 {} {0.585403138381 0.827373387527 0.441365040262} H28 58 1
1 {} {0.588177707882 0.783183110305 0.543776884112} H29 59 1
1 {} {0.554246789197 0.753190708011 0.455528112971} H30 60 1
1 {} {0.636757919837 0.754076614476 0.275726903963} H31 61 1
1 {} {0.682143133839 0.807471325104 0.48815546936} H32 62 1
1 {} {0.638140191109 0.417734420868 0.322884330249} H33 63 1
1 {} {0.666986893908 0.401075850067 0.475243123502} H34 64 1
1 {} {0.519909534499 0.290438710402 0.382929167497} H35 65 1
1 {} {0.553373754572 0.365729154329 0.270843740587} H36 66 1
1 {} {0.520685668843 0.417901250063 0.557790977048} H37 67 1
1 {} {0.539476031535 0.298497358588 0.556590870129} H38 68 1
1 {} {0.598256048143 0.43537348455 0.647581700153} H39 69 1
1 {} {0.620407124758 0.358129537057 0.646429521649} H40 70 1
1 {} {0.620764369597 0.271031643049 0.267391247295} H41 71 1
1 {} {0.605660957438 0.221525051296 0.351703628904} 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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Atom2 reference AsymmetricAtom
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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