iterations/neb0_image05_iter76.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_image05
@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 {} {0.21279700544 0.527206403315 0.322866657183} C1 1 1
14 {} {0.266286467672 0.4901046567 0.280338338073} Si1 2 1
14 {} {0.166020159233 0.535867195851 0.241407997599} Si2 3 1
8 {} {0.279366848931 0.524174103777 0.18324599634} O1 4 1
8 {} {0.305891355428 0.510063713875 0.351509178756} O2 5 1
6 {} {0.264722171998 0.397076927153 0.273273002589} C2 6 1
6 {} {0.134397254484 0.456124328555 0.223608081712} C3 7 1
8 {} {0.190592148827 0.561726739393 0.146839124784} O3 8 1
8 {} {0.130522202979 0.59692123703 0.267717951748} O4 9 1
14 {} {0.357889020767 0.539078163743 0.356791460644} Si3 10 1
7 {} {0.392660621683 0.476509419986 0.398801216642} N1 11 1
14 {} {0.447295256245 0.473616708985 0.358745123855} Si4 12 1
14 {} {0.372268397573 0.422377529761 0.482919715316} Si5 13 1
7 {} {0.34351009519 0.46081858324 0.566115861957} N2 14 1
7 {} {0.471590218231 0.554517438302 0.366329078499} N3 15 1
1 {} {0.201020994612 0.498413689727 0.381130345087} H1 16 1
1 {} {0.220552755204 0.578314727525 0.34661441456} H2 17 1
1 {} {0.253640904546 0.54356722597 0.151953287825} H3 18 1
1 {} {0.259775974006 0.374487646255 0.339238242141} H4 19 1
1 {} {0.296526902259 0.378336114369 0.24688114633} H5 20 1
1 {} {0.238043777093 0.379951630129 0.228834153009} H6 21 1
1 {} {0.107841689689 0.462182738213 0.173285856934} H7 22 1
1 {} {0.118916794296 0.438180698374 0.286034114506} H8 23 1
1 {} {0.157222258556 0.416588857712 0.199869916192} H9 24 1
1 {} {0.172373999773 0.584536373974 0.10393567341} H10 25 1
1 {} {0.102389857703 0.585081565177 0.294028034204} H11 26 1
1 {} {0.374155950097 0.559816645326 0.265538345496} H12 27 1
1 {} {0.357234472427 0.598068564383 0.416999900823} H13 28 1
1 {} {0.472365858605 0.41998354799 0.41291193907} H14 29 1
1 {} {0.449738226793 0.460504635282 0.262391596609} H15 30 1
1 {} {0.34119234546 0.373427443639 0.440261828298} H16 31 1
1 {} {0.412035382269 0.38855222855 0.519368662165} H17 32 1
1 {} {0.311567383369 0.476455459707 0.554966205278} H18 33 1
1 {} {0.35996851695 0.490091792001 0.609965244121} H19 34 1
1 {} {0.494415066337 0.573146293913 0.315557907094} H20 35 1
1 {} {0.477991250292 0.576494254067 0.427456450982} H21 36 1
6 {} {0.646198030845 0.639831555723 0.490493261275} C4 37 1
14 {} {0.60759877576 0.574107642677 0.441615726648} Si6 38 1
14 {} {0.644591558828 0.725706012805 0.445045611993} Si7 39 1
8 {} {0.606419651876 0.582020267339 0.329923624009} O5 40 1
8 {} {0.627374103444 0.499330619194 0.466345023628} O6 41 1
6 {} {0.549867909563 0.580913868239 0.490004154512} C5 42 1
6 {} {0.597568966216 0.775426189312 0.49043852003} C6 43 1
8 {} {0.641036325865 0.713908175918 0.33525846019} O7 44 1
8 {} {0.692152819899 0.76570537178 0.461029537981} O8 45 1
14 {} {0.638248163521 0.421626464981 0.439586348872} Si8 46 1
7 {} {0.592701701284 0.369098765001 0.455091641454} N4 47 1
14 {} {0.574590942817 0.320605237193 0.371034025853} Si9 48 1
14 {} {0.567110776628 0.367291016418 0.56212746393} Si10 49 1
7 {} {0.605164993423 0.386459775009 0.652452124582} N5 50 1
7 {} {0.607638467752 0.258747624701 0.332073358139} N6 51 1
1 {} {0.643213142799 0.640232868859 0.56387128127} H22 52 1
1 {} {0.679240464414 0.618254896769 0.476801594748} H23 53 1
1 {} {0.618480100699 0.626389693602 0.310705087778} H24 54 1
1 {} {0.549510406897 0.568789923495 0.561367837842} H25 55 1
1 {} {0.527327139857 0.544873313183 0.458507113442} H26 56 1
1 {} {0.535626317224 0.632408647501 0.479249882894} H27 57 1
1 {} {0.596954632622 0.825433895651 0.460652499688} H28 58 1
1 {} {0.599550686193 0.780811056324 0.563293736229} H29 59 1
1 {} {0.565810708013 0.751029824256 0.474914384846} H30 60 1
1 {} {0.648705689825 0.751878709111 0.298026792739} H31 61 1
1 {} {0.692954154453 0.801720686166 0.506063041041} H32 62 1
1 {} {0.649970501632 0.416890244663 0.341000943806} H33 63 1
1 {} {0.677255877146 0.40111468805 0.493181100746} H34 64 1
1 {} {0.531731308243 0.289082633502 0.401002843014} H35 65 1
1 {} {0.565029587783 0.363635797216 0.288811012476} H36 66 1
1 {} {0.531174078412 0.4161625993 0.569485823704} H37 67 1
1 {} {0.551189715653 0.296860207204 0.575415406078} H38 68 1
1 {} {0.609883787753 0.431258074342 0.664683375202} H39 69 1
1 {} {0.629481450104 0.357634450006 0.663131010351} H40 70 1
1 {} {0.63362110091 0.269581767869 0.285880777342} H41 71 1
1 {} {0.617924246525 0.220115144698 0.373511689783} H42 72 1
@end
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Constraints string {a b c A B G}
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Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
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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}}}
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Type string atom
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