iterations/neb0_image05_iter70.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 {} {0.214313599111 0.526991793756 0.323730823958} C1 1 1
14 {} {0.267705967129 0.48934124592 0.282296114696} Si1 2 1
14 {} {0.167537514404 0.535310722726 0.243393842773} Si2 3 1
8 {} {0.280586366934 0.520386930817 0.183512378995} O1 4 1
8 {} {0.306594178073 0.511849892774 0.354672221729} O2 5 1
6 {} {0.26612337789 0.396242222918 0.276535573169} C2 6 1
6 {} {0.136089266158 0.455551034331 0.225627123205} C3 7 1
8 {} {0.191627784603 0.562190916178 0.149170953949} O3 8 1
8 {} {0.131960300343 0.595598193764 0.272418928564} O4 9 1
14 {} {0.358108950319 0.539147473988 0.358280633083} Si3 10 1
7 {} {0.391836833391 0.47435003983 0.39747935092} N1 11 1
14 {} {0.444184774388 0.472298780114 0.348357375644} Si4 12 1
14 {} {0.373246613049 0.421234263105 0.483271155684} Si5 13 1
7 {} {0.344682772515 0.459839219294 0.568476347847} N2 14 1
7 {} {0.45845342296 0.555865246662 0.340388492404} N3 15 1
1 {} {0.202805271683 0.49879621716 0.382634735304} H1 16 1
1 {} {0.222505827009 0.577858634633 0.347355759345} H2 17 1
1 {} {0.25570294021 0.542728806918 0.153452438561} H3 18 1
1 {} {0.260683234431 0.372977270474 0.34204901786} H4 19 1
1 {} {0.297721540148 0.376956051633 0.24967392413} H5 20 1
1 {} {0.239345030177 0.379693475727 0.231432120764} H6 21 1
1 {} {0.109559979914 0.462104287895 0.175621758772} H7 22 1
1 {} {0.120439409518 0.438379961664 0.28804882111} H8 23 1
1 {} {0.158117867655 0.415176831722 0.202248801627} H9 24 1
1 {} {0.17280504455 0.58497285035 0.106413546275} H10 25 1
1 {} {0.103738143806 0.582210224762 0.298059405782} H11 26 1
1 {} {0.374227453444 0.55943664321 0.268328544443} H12 27 1
1 {} {0.358692684803 0.597491266451 0.420769748784} H13 28 1
1 {} {0.47356149859 0.429700637717 0.405626148748} H14 29 1
1 {} {0.44654549614 0.444984464114 0.255816088477} H15 30 1
1 {} {0.341888101837 0.371188411061 0.445102990378} H16 31 1
1 {} {0.413242769139 0.38811729654 0.521905105802} H17 32 1
1 {} {0.312991283402 0.476059520454 0.557645075419} H18 33 1
1 {} {0.360451608991 0.490436281815 0.612300278852} H19 34 1
1 {} {0.488655587816 0.566980509239 0.312156025548} H20 35 1
1 {} {0.454608303591 0.582977539176 0.396814554753} H21 36 1
6 {} {0.651621928655 0.641124570441 0.48830881772} C4 37 1
14 {} {0.611341226819 0.576335428653 0.446944938701} Si6 38 1
14 {} {0.645166602247 0.727078306074 0.442288377342} Si7 39 1
8 {} {0.600283300388 0.585317509219 0.338962519291} O5 40 1
8 {} {0.630379188487 0.500679534647 0.465289989682} O6 41 1
6 {} {0.557536415679 0.581527615508 0.508101701747} C5 42 1
6 {} {0.596650473555 0.775818085044 0.487531344032} C6 43 1
8 {} {0.640014970886 0.715120946075 0.33236745193} O7 44 1
8 {} {0.691815975008 0.770767582374 0.45617274081} O8 45 1
14 {} {0.637831933675 0.4222067372 0.437316909479} Si8 46 1
7 {} {0.591562000245 0.370895913001 0.454127144948} N4 47 1
14 {} {0.571895801264 0.321478624482 0.366702945036} Si9 48 1
14 {} {0.566947022312 0.366829544031 0.561267297305} Si10 49 1
7 {} {0.601985877985 0.385540265427 0.647259106327} N5 50 1
7 {} {0.60619169335 0.258052673298 0.327757591641} N6 51 1
1 {} {0.646386059413 0.642357924309 0.561023987323} H22 52 1
1 {} {0.686499258555 0.625732381147 0.47747492923} H23 53 1
1 {} {0.614110669863 0.624526974655 0.311210680243} H24 54 1
1 {} {0.560444410936 0.579760290397 0.581052793754} H25 55 1
1 {} {0.539641551835 0.536241024319 0.48613033643} H26 56 1
1 {} {0.538054835577 0.625310746991 0.488833845391} H27 57 1
1 {} {0.59556369501 0.826231429079 0.458112588565} H28 58 1
1 {} {0.598490596713 0.781868663828 0.560358535035} H29 59 1
1 {} {0.564539451927 0.751819213902 0.472501996809} H30 60 1
1 {} {0.647369212363 0.752061551416 0.293094836665} H31 61 1
1 {} {0.692238436328 0.803936707465 0.503521655697} H32 62 1
1 {} {0.648474357708 0.417145159472 0.339935768504} H33 63 1
1 {} {0.676695394665 0.400742849066 0.491586789234} H34 64 1
1 {} {0.530100799023 0.289516317395 0.399615003348} H35 65 1
1 {} {0.563610364255 0.364443147153 0.286440250828} H36 66 1
1 {} {0.52937510461 0.415087181725 0.568937318914} H37 67 1
1 {} {0.549979992536 0.29673779902 0.572476037166} H38 68 1
1 {} {0.608192017613 0.43430064018 0.663587821977} H39 69 1
1 {} {0.629417373637 0.356670480613 0.661651921648} H40 70 1
1 {} {0.630718356377 0.269095712349 0.283315885997} H41 71 1
1 {} {0.615210633624 0.219518195774 0.36748010554} 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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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