./iterations/neb0_image01_iter2.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 {} {0.202513875157 0.529169486258 0.30567275506} C1 1 1
14 {} {0.25645473174 0.492203826276 0.263822038893} Si1 2 1
14 {} {0.155808050103 0.537694045053 0.224702110766} Si2 3 1
8 {} {0.269078811599 0.525417683554 0.166082197059} O1 4 1
8 {} {0.296399597198 0.512470998801 0.334841017376} O2 5 1
6 {} {0.254479696661 0.39900623596 0.256812056171} C2 6 1
6 {} {0.124281306669 0.457966883427 0.206921654383} C3 7 1
8 {} {0.180311598144 0.563486951751 0.130398499184} O3 8 1
8 {} {0.120462706337 0.598862290185 0.251532070066} O4 9 1
14 {} {0.34789851647 0.541382200968 0.339887801901} Si3 10 1
7 {} {0.382644821657 0.478474726223 0.381523562506} N1 11 1
14 {} {0.437093197727 0.476949601078 0.340691374393} Si4 12 1
14 {} {0.362259017379 0.424287594622 0.464322794313} Si5 13 1
7 {} {0.333145679131 0.462121668189 0.549729548238} N2 14 1
7 {} {0.459065256845 0.556683797586 0.346876509539} N3 15 1
1 {} {0.190895492385 0.500576557058 0.364179489507} H1 16 1
1 {} {0.210327964775 0.580008006813 0.329874675579} H2 17 1
1 {} {0.243496588231 0.545404174652 0.135341160816} H3 18 1
1 {} {0.249324087784 0.376072117444 0.32269979937} H4 19 1
1 {} {0.286205616299 0.380033678502 0.230014535873} H5 20 1
1 {} {0.227703765918 0.381909994566 0.212099574613} H6 21 1
1 {} {0.0977590385044 0.464127778891 0.156873172149} H7 22 1
1 {} {0.108748446226 0.440201567607 0.26909253027} H8 23 1
1 {} {0.14668906299 0.418167944239 0.183295382154} H9 24 1
1 {} {0.161834044699 0.58659893885 0.0871581958508} H10 25 1
1 {} {0.0920858557732 0.586484759207 0.277639687575} H11 26 1
1 {} {0.364296862683 0.561369949415 0.249954683784} H12 27 1
1 {} {0.346767192685 0.600266960079 0.400978783298} H13 28 1
1 {} {0.46110288259 0.424520702442 0.393306885693} H14 29 1
1 {} {0.439193038344 0.459624374778 0.243872952694} H15 30 1
1 {} {0.330773487614 0.375118492678 0.42406458932} H16 31 1
1 {} {0.401726047402 0.390053561077 0.503640309299} H17 32 1
1 {} {0.301522483213 0.478581534587 0.538796002657} H18 33 1
1 {} {0.34916936982 0.492485927944 0.59376171071} H19 34 1
1 {} {0.48192318487 0.5715979882 0.30081674256} H20 35 1
1 {} {0.464881987952 0.578808039855 0.406839623412} H21 36 1
6 {} {0.657682686689 0.636634913701 0.507032949227} C4 37 1
14 {} {0.618190196406 0.572794554083 0.459098164481} Si6 38 1
14 {} {0.655315161458 0.72327117171 0.462164680651} Si7 39 1
8 {} {0.615924609989 0.581072637694 0.34945186625} O5 40 1
8 {} {0.637875987355 0.498034600288 0.483369288121} O6 41 1
6 {} {0.561090020174 0.578938515817 0.508126616512} C5 42 1
6 {} {0.607740258118 0.773722719376 0.506880303095} C6 43 1
8 {} {0.650995037138 0.712538811212 0.35171362592} O7 44 1
8 {} {0.702960845667 0.764628250481 0.477841722583} O8 45 1
14 {} {0.648502744228 0.420177816875 0.455478360377} Si8 46 1
7 {} {0.603166194906 0.367981070184 0.473593470387} N4 47 1
14 {} {0.583609398753 0.318786139119 0.385086244401} Si9 48 1
14 {} {0.578513084675 0.364689777648 0.580118803638} Si10 49 1
7 {} {0.613706241354 0.383439772959 0.667048678229} N5 50 1
7 {} {0.618660890342 0.256089308852 0.347825276193} N6 51 1
1 {} {0.65354313924 0.638175094098 0.580108847033} H22 52 1
1 {} {0.691743345722 0.617810275274 0.494572982113} H23 53 1
1 {} {0.628223765544 0.623435587154 0.327648891648} H24 54 1
1 {} {0.561270591996 0.568963534769 0.580272791783} H25 55 1
1 {} {0.539009383185 0.541992964896 0.476349624733} H26 56 1
1 {} {0.546669236918 0.628912152259 0.497309300609} H27 57 1
1 {} {0.606994217962 0.824161173418 0.477508360652} H28 58 1
1 {} {0.609804889634 0.779247029217 0.579811149767} H29 59 1
1 {} {0.575678387098 0.749554764453 0.49167973119} H30 60 1
1 {} {0.65904643879 0.749914067545 0.313760520759} H31 61 1
1 {} {0.703290526413 0.799678309661 0.522457930606} H32 62 1
1 {} {0.660048675482 0.415111056686 0.358746858749} H33 63 1
1 {} {0.687679810985 0.399791308408 0.510262385521} H34 64 1
1 {} {0.541840440444 0.286750106103 0.417976456414} H35 65 1
1 {} {0.575453832653 0.361635079081 0.305508790789} H36 66 1
1 {} {0.541323770131 0.414080005845 0.586278681901} H37 67 1
1 {} {0.561290310617 0.295287773698 0.591805139555} H38 68 1
1 {} {0.620292402871 0.432030931392 0.68201147628} H39 69 1
1 {} {0.640720273293 0.354330673791 0.680138398074} H40 70 1
1 {} {0.643280700121 0.267138784166 0.303577544916} H41 71 1
1 {} {0.628216997761 0.218311180727 0.389075737425} 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
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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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@Columns Subset
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