iterations/neb0_image04_iter2.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_image04
@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 {} {0.210250755231 0.527747528934 0.318202502969} C1 1 1
14 {} {0.26419162438 0.490782117652 0.276352049602} Si1 2 1
14 {} {0.163544788343 0.536272738279 0.237232164408} Si2 3 1
8 {} {0.276815345339 0.52399527198 0.178611958168} O1 4 1
8 {} {0.304136100672 0.511049692627 0.347370821152} O2 5 1
6 {} {0.262216325935 0.397584489686 0.269341763547} C2 6 1
6 {} {0.132018036109 0.456545038553 0.219451740026} C3 7 1
8 {} {0.188048278485 0.562065580627 0.14292826636} O3 8 1
8 {} {0.128199484311 0.597440049711 0.264061846776} O4 9 1
14 {} {0.355635098343 0.539960656094 0.352418457077} Si3 10 1
7 {} {0.390381780131 0.477052946149 0.394053309882} N1 11 1
14 {} {0.4448280393 0.475528364704 0.353218928569} Si4 12 1
14 {} {0.36999543392 0.422866049698 0.476853400822} Si5 13 1
7 {} {0.340882438204 0.460699906615 0.562259251548} N2 14 1
7 {} {0.466797943019 0.555259633312 0.359402617115} N3 15 1
1 {} {0.198632274758 0.499154797734 0.376709330416} H1 16 1
1 {} {0.218064708849 0.578586217439 0.342404547955} H2 17 1
1 {} {0.251233319072 0.543982347928 0.147870984659} H3 18 1
1 {} {0.257060803024 0.37465034352 0.335229633546} H4 19 1
1 {} {0.293942333573 0.378611894678 0.242544412449} H5 20 1
1 {} {0.235440540491 0.380488199942 0.224629402789} H6 21 1
1 {} {0.105495819278 0.462705995467 0.169402996792} H7 22 1
1 {} {0.1164851903 0.438779749383 0.281622382713} H8 23 1
1 {} {0.154425803564 0.416746151415 0.19582521733} H9 24 1
1 {} {0.169570781206 0.585177172026 0.0996880274934} H10 25 1
1 {} {0.0998226112469 0.585062934483 0.290169539685} H11 26 1
1 {} {0.37203363609 0.559948215291 0.26248451016} H12 27 1
1 {} {0.354503949792 0.598845182705 0.413508610674} H13 28 1
1 {} {0.468839980664 0.423099223018 0.405837030535} H14 29 1
1 {} {0.446929869718 0.458202392204 0.256403066937} H15 30 1
1 {} {0.338510229921 0.373696707704 0.43659433383} H16 31 1
1 {} {0.409462859843 0.388631748653 0.516170039875} H17 32 1
1 {} {0.309259281587 0.477159736963 0.5513258071} H18 33 1
1 {} {0.356906112293 0.49106408267 0.606291501353} H19 34 1
1 {} {0.489660385077 0.570176613776 0.313346239536} H20 35 1
1 {} {0.472616482625 0.577386582481 0.419365020388} H21 36 1
6 {} {0.649946041916 0.638056388775 0.494502966651} C4 37 1
14 {} {0.610454401366 0.574215504007 0.446570190238} Si6 38 1
14 {} {0.647578685318 0.724693244734 0.449635485008} Si7 39 1
8 {} {0.608186847216 0.582494351218 0.336921270141} O5 40 1
8 {} {0.630138927315 0.499458028912 0.470839198545} O6 41 1
6 {} {0.553355269533 0.580359116191 0.495601702736} C5 42 1
6 {} {0.600003527511 0.7751446367 0.494350094519} C6 43 1
8 {} {0.643258043931 0.713960508236 0.339183752544} O7 44 1
8 {} {0.695224141293 0.766049720655 0.465311777741} O8 45 1
14 {} {0.640765860021 0.421598637899 0.442948754935} Si8 46 1
7 {} {0.595429705166 0.369403151958 0.461063192811} N4 47 1
14 {} {0.575872776179 0.320207671743 0.372556289491} Si9 48 1
14 {} {0.570776162468 0.366111880522 0.567590004795} Si10 49 1
7 {} {0.605969669314 0.384861575183 0.65451885212} N5 50 1
7 {} {0.610924204335 0.257510990776 0.33529516515} N6 51 1
1 {} {0.645806384733 0.639596827022 0.56757886799} H22 52 1
1 {} {0.684006592815 0.619232041798 0.482043079137} H23 53 1
1 {} {0.62048714717 0.624857667278 0.315118891139} H24 54 1
1 {} {0.553534518322 0.570385961293 0.567743528073} H25 55 1
1 {} {0.531276784544 0.54341460027 0.463822958757} H26 56 1
1 {} {0.538932896578 0.630334895683 0.4847797607} H27 57 1
1 {} {0.599257496588 0.825582927642 0.464978447476} H28 58 1
1 {} {0.602068162694 0.780668793041 0.567281252657} H29 59 1
1 {} {0.567941584291 0.750976602827 0.479149832214} H30 60 1
1 {} {0.651309641116 0.751335852169 0.301230548449} H31 61 1
1 {} {0.695553811806 0.801100079685 0.509928069764} H32 62 1
1 {} {0.652311974175 0.41653299576 0.346216928307} H33 63 1
1 {} {0.679943109711 0.401213258732 0.497732451478} H34 64 1
1 {} {0.534103770204 0.288171832327 0.405446436571} H35 65 1
1 {} {0.567717043646 0.363056900655 0.292978749013} H36 66 1
1 {} {0.533587160491 0.415501745719 0.573749021058} H37 67 1
1 {} {0.553553599077 0.296709547222 0.579275231313} H38 68 1
1 {} {0.61255570313 0.433452622716 0.669481557171} H39 69 1
1 {} {0.632983545519 0.355752521065 0.667608550898} H40 70 1
1 {} {0.635543986914 0.26856054284 0.29104768714} H41 71 1
1 {} {0.620480236454 0.219732973851 0.376545866849} 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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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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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