./iterations/neb0_image01_iter12.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#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 {} {0.202497080056 0.529197119083 0.305653141033} C1 1 1
14 {} {0.256429962782 0.492207202585 0.263844218532} Si1 2 1
14 {} {0.155809559151 0.537675319926 0.224659703137} Si2 3 1
8 {} {0.269046114397 0.525354539447 0.166066731748} O1 4 1
8 {} {0.296432631195 0.512419409882 0.33476963603} O2 5 1
6 {} {0.254481273858 0.399023833108 0.256818597395} C2 6 1
6 {} {0.12427289068 0.457967925693 0.206921736844} C3 7 1
8 {} {0.18032078516 0.563455799626 0.130366439511} O3 8 1
8 {} {0.120480929842 0.598821600575 0.251607031926} O4 9 1
14 {} {0.347908126791 0.541402389747 0.339874655925} Si3 10 1
7 {} {0.382663872944 0.478509313697 0.38153189735} N1 11 1
14 {} {0.437098640454 0.4769276456 0.340702728203} Si4 12 1
14 {} {0.362278288703 0.424289349977 0.464298279213} Si5 13 1
7 {} {0.333136906533 0.462085509777 0.549713106593} N2 14 1
7 {} {0.459069752953 0.55664237639 0.346902821206} N3 15 1
1 {} {0.190895815876 0.500571297688 0.364133255492} H1 16 1
1 {} {0.21035112481 0.580025357094 0.32982963866} H2 17 1
1 {} {0.243504953019 0.545423148527 0.135290815634} H3 18 1
1 {} {0.249323973508 0.376037144017 0.322655522083} H4 19 1
1 {} {0.286196118297 0.379990713803 0.230055459403} H5 20 1
1 {} {0.227703672976 0.381917852734 0.212136089404} H6 21 1
1 {} {0.0977543232053 0.464156604069 0.156867123616} H7 22 1
1 {} {0.108739374625 0.440221171055 0.269106871753} H8 23 1
1 {} {0.146680030405 0.418165583431 0.183305402819} H9 24 1
1 {} {0.161827480608 0.586599963776 0.0871891330536} H10 25 1
1 {} {0.0920893189983 0.586461626236 0.277662821396} H11 26 1
1 {} {0.364292979553 0.561376174145 0.250022357218} H12 27 1
1 {} {0.34676947092 0.600233190417 0.400940814372} H13 28 1
1 {} {0.461087254701 0.424512342383 0.393263197193} H14 29 1
1 {} {0.439190745001 0.459616796261 0.243918312479} H15 30 1
1 {} {0.330787057013 0.375132520165 0.424059681395} H16 31 1
1 {} {0.401735618168 0.390037333349 0.50362162974} H17 32 1
1 {} {0.301518845373 0.478576899869 0.538798611045} H18 33 1
1 {} {0.349134786156 0.492491242062 0.593730452821} H19 34 1
1 {} {0.481924907288 0.571599040753 0.300880552466} H20 35 1
1 {} {0.464917951738 0.578824125855 0.406799836593} H21 36 1
6 {} {0.657677759055 0.636647119638 0.507020776957} C4 37 1
14 {} {0.618186923792 0.572807960679 0.459116372958} Si6 38 1
14 {} {0.655314461165 0.723275863409 0.462141182855} Si7 39 1
8 {} {0.615947018249 0.581067366718 0.349453960174} O5 40 1
8 {} {0.637917549849 0.498066738548 0.483422232226} O6 41 1
6 {} {0.561079803733 0.578930737293 0.508174847505} C5 42 1
6 {} {0.607743670823 0.773742399911 0.506890729181} C6 43 1
8 {} {0.651082915519 0.712514195273 0.351674969962} O7 44 1
8 {} {0.702914596417 0.764679924314 0.477817303154} O8 45 1
14 {} {0.648516962899 0.420192690913 0.455510070883} Si8 46 1
7 {} {0.60316658574 0.367997343115 0.473608119263} N4 47 1
14 {} {0.583603299457 0.318791802413 0.385104457079} Si9 48 1
14 {} {0.578507113863 0.36467376609 0.580084605678} Si10 49 1
7 {} {0.613693925002 0.383428850733 0.667069813543} N5 50 1
7 {} {0.618647100832 0.256102687282 0.347814836879} N6 51 1
1 {} {0.653560723111 0.638181751908 0.580098126059} H22 52 1
1 {} {0.691748735004 0.61787022 0.494569089287} H23 53 1
1 {} {0.628221453742 0.623440292301 0.327624315875} H24 54 1
1 {} {0.561231026577 0.568983317823 0.580326286011} H25 55 1
1 {} {0.539002158274 0.541993854498 0.47638859875} H26 56 1
1 {} {0.546648554216 0.628886691765 0.497324469548} H27 57 1
1 {} {0.606987384843 0.824177394896 0.477492364666} H28 58 1
1 {} {0.609800328255 0.779261161958 0.579836439727} H29 59 1
1 {} {0.57567960768 0.749580263336 0.491697107637} H30 60 1
1 {} {0.659065437961 0.749929467348 0.313727884016} H31 61 1
1 {} {0.703289276339 0.799696934624 0.522460606684} H32 62 1
1 {} {0.660047228159 0.415114057082 0.358753101953} H33 63 1
1 {} {0.687698507025 0.399781429814 0.510309536672} H34 64 1
1 {} {0.541836996508 0.286783188525 0.417961912245} H35 65 1
1 {} {0.575450092072 0.361634398236 0.305511701641} H36 66 1
1 {} {0.541296724452 0.414054139251 0.586298756561} H37 67 1
1 {} {0.561303331926 0.295236033229 0.591798278141} H38 68 1
1 {} {0.620285538812 0.432035630794 0.681983852031} H39 69 1
1 {} {0.640726366261 0.354345653468 0.680165220157} H40 70 1
1 {} {0.643256194852 0.267149606288 0.303539345669} H41 71 1
1 {} {0.628189888099 0.218298560811 0.389038550956} 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
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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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end