iterations/neb0_image01_iter43.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 {} {0.202585432297 0.529388397721 0.305251040801} C1 1 1
14 {} {0.256332571507 0.491869765617 0.26361453435} Si1 2 1
14 {} {0.155904564996 0.53749740163 0.224421142477} Si2 3 1
8 {} {0.268695488038 0.524169900022 0.165227647936} O1 4 1
8 {} {0.296812729266 0.51170882774 0.333747481014} O2 5 1
6 {} {0.254370182678 0.39873395459 0.257048180578} C2 6 1
6 {} {0.124151166006 0.458034846881 0.206949023253} C3 7 1
8 {} {0.18023383096 0.562993667337 0.129879476199} O3 8 1
8 {} {0.120801440085 0.598400716952 0.252832718662} O4 9 1
14 {} {0.348051428359 0.541460988627 0.339764772235} Si3 10 1
7 {} {0.38292552808 0.478858036455 0.381938744426} N1 11 1
14 {} {0.437283269335 0.476741235613 0.340971482178} Si4 12 1
14 {} {0.362445544888 0.424246095369 0.464254560415} Si5 13 1
7 {} {0.332913392633 0.461620989182 0.549589401028} N2 14 1
7 {} {0.459412988777 0.556272197885 0.347504317774} N3 15 1
1 {} {0.190871765325 0.500772997667 0.363610800942} H1 16 1
1 {} {0.210613560658 0.580266329069 0.329025908518} H2 17 1
1 {} {0.243562666637 0.545570847368 0.134596851825} H3 18 1
1 {} {0.249175485672 0.37541332187 0.322579331951} H4 19 1
1 {} {0.28603579228 0.379415609274 0.230489194012} H5 20 1
1 {} {0.227560250578 0.381911813156 0.212378065444} H6 21 1
1 {} {0.0976829114332 0.464605393364 0.156837642013} H7 22 1
1 {} {0.108518823744 0.440630507562 0.269222842078} H8 23 1
1 {} {0.146385814504 0.417987349971 0.183417604296} H9 24 1
1 {} {0.161651232436 0.586769764412 0.0873990960786} H10 25 1
1 {} {0.0921557501695 0.585861746793 0.278070742032} H11 26 1
1 {} {0.364467918372 0.561680650597 0.250490142089} H12 27 1
1 {} {0.346675214721 0.599978070846 0.400713089489} H13 28 1
1 {} {0.460947431225 0.42395917149 0.392838185488} H14 29 1
1 {} {0.439145831794 0.459484597196 0.24431479846} H15 30 1
1 {} {0.331036331057 0.375250325453 0.423646955191} H16 31 1
1 {} {0.401909006163 0.389830974148 0.503267846826} H17 32 1
1 {} {0.301358386813 0.478112741806 0.538327431365} H18 33 1
1 {} {0.348686110745 0.492624027868 0.593330884922} H19 34 1
1 {} {0.482155419232 0.571477111223 0.30116650857} H20 35 1
1 {} {0.465438552803 0.578886142499 0.40673304821} H21 36 1
6 {} {0.657680584568 0.637148214021 0.506983288349} C4 37 1
14 {} {0.61823905144 0.572987251989 0.45966159449} Si6 38 1
14 {} {0.655349465818 0.723607383956 0.461752997792} Si7 39 1
8 {} {0.616166643459 0.580977370503 0.349842249677} O5 40 1
8 {} {0.638566101918 0.498518472693 0.484273766349} O6 41 1
6 {} {0.560962810191 0.578794117567 0.508846392419} C5 42 1
6 {} {0.607688473369 0.7740683137 0.506662370491} C6 43 1
8 {} {0.652449091847 0.712172175409 0.351185332555} O7 44 1
8 {} {0.702539387002 0.765872280885 0.477365896957} O8 45 1
14 {} {0.648715579754 0.420432599112 0.456154606069} Si8 46 1
7 {} {0.603193135967 0.368369745873 0.473819103018} N4 47 1
14 {} {0.583516936494 0.319183492864 0.385303139172} Si9 48 1
14 {} {0.578465173302 0.364292010067 0.579976054281} Si10 49 1
7 {} {0.613471869385 0.383279194162 0.667428515862} N5 50 1
7 {} {0.618343015044 0.256426771837 0.347535388135} N6 51 1
1 {} {0.653830330874 0.638533548582 0.580093348602} H22 52 1
1 {} {0.691835341602 0.61887088228 0.494196791119} H23 53 1
1 {} {0.628226940709 0.623312561532 0.327513828579} H24 54 1
1 {} {0.560635670701 0.569318983901 0.581122988471} H25 55 1
1 {} {0.538906772343 0.541786640253 0.477196811739} H26 56 1
1 {} {0.54631151717 0.628528780304 0.497510814026} H27 57 1
1 {} {0.606860739678 0.824560528696 0.47734576239} H28 58 1
1 {} {0.609864772296 0.779548819106 0.57972185069} H29 59 1
1 {} {0.575510142876 0.750027066569 0.491993488074} H30 60 1
1 {} {0.659492263098 0.750074542047 0.313305096801} H31 61 1
1 {} {0.703147286433 0.800179921805 0.522825672681} H32 62 1
1 {} {0.660086858205 0.415297559766 0.359224985343} H33 63 1
1 {} {0.687904888552 0.399671318246 0.51102588632} H34 64 1
1 {} {0.541697219031 0.287468441156 0.417915691197} H35 65 1
1 {} {0.575380501603 0.36184884509 0.305488640191} H36 66 1
1 {} {0.540881172883 0.413159557536 0.586632920596} H37 67 1
1 {} {0.56166999078 0.294463199802 0.591537169149} H38 68 1
1 {} {0.620051212647 0.432163251986 0.681399236886} H39 69 1
1 {} {0.64069616541 0.354611744855 0.680530665407} H40 70 1
1 {} {0.64271845666 0.267255998493 0.302838677745} H41 71 1
1 {} {0.627668484787 0.218004996729 0.388145644205} 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
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end