iterations/neb0_image09_iter9.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_image09
@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 {} {0.223916115525 0.525284572624 0.340359461398} C1 1 1
14 {} {0.277899681707 0.488310793873 0.298608785155} Si1 2 1
14 {} {0.177249437688 0.533738583865 0.259338065089} Si2 3 1
8 {} {0.29045632788 0.521304423857 0.20074082742} O1 4 1
8 {} {0.317885021623 0.508764429218 0.369596508959} O2 5 1
6 {} {0.275920854098 0.395109462477 0.291527331698} C2 6 1
6 {} {0.145696441498 0.45401670683 0.241613803609} C3 7 1
8 {} {0.201761390797 0.559711174375 0.165176582464} O3 8 1
8 {} {0.141904621217 0.59477464922 0.286321890483} O4 9 1
14 {} {0.369394234842 0.537309291216 0.374429440777} Si3 10 1
7 {} {0.403568221475 0.47432058399 0.417183536944} N1 11 1
14 {} {0.454801357847 0.468412924728 0.370756431063} Si4 12 1
14 {} {0.383586925986 0.420406364207 0.499320184203} Si5 13 1
7 {} {0.354631239981 0.458122098583 0.584243000081} N2 14 1
7 {} {0.468172709854 0.556243800173 0.363739450082} N3 15 1
1 {} {0.212345002838 0.496631463663 0.398824831147} H1 16 1
1 {} {0.231801731133 0.576081773928 0.364535555535} H2 17 1
1 {} {0.264938405117 0.541473524094 0.169979793593} H3 18 1
1 {} {0.270767486355 0.372091269056 0.357347222238} H4 19 1
1 {} {0.30763599981 0.376027317894 0.264808464743} H5 20 1
1 {} {0.249142487216 0.377976582497 0.246869147278} H6 21 1
1 {} {0.119186130672 0.460228247665 0.191565567197} H7 22 1
1 {} {0.13017589472 0.436280784582 0.30384135138} H8 23 1
1 {} {0.168119151564 0.414215639634 0.218027006026} H9 24 1
1 {} {0.183236868488 0.582689969334 0.121883044009} H10 25 1
1 {} {0.113510976082 0.582476125885 0.312427828456} H11 26 1
1 {} {0.385595831258 0.557438497123 0.284803245662} H12 27 1
1 {} {0.368230706415 0.596220915017 0.435612922585} H13 28 1
1 {} {0.482305540813 0.42206607041 0.426922904216} H14 29 1
1 {} {0.460746878511 0.454469949835 0.277442603513} H15 30 1
1 {} {0.352215139257 0.371147016431 0.458935130673} H16 31 1
1 {} {0.423210276147 0.386061149545 0.538276664783} H17 32 1
1 {} {0.322947547166 0.474607488703 0.573543521332} H18 33 1
1 {} {0.37054111371 0.488543869423 0.628490203164} H19 34 1
1 {} {0.500069239482 0.566585499314 0.33634621727} H20 35 1
1 {} {0.473553492995 0.576177693114 0.425083194788} H21 36 1
6 {} {0.637025156338 0.640817237021 0.47196229017} C4 37 1
14 {} {0.599617485694 0.577747031687 0.426345836343} Si6 38 1
14 {} {0.634026490381 0.727092508371 0.427546932191} Si7 39 1
8 {} {0.593604339678 0.584926304419 0.315898637985} O5 40 1
8 {} {0.616352384541 0.502251136211 0.448342173115} O6 41 1
6 {} {0.548735265267 0.587686201415 0.484943490082} C5 42 1
6 {} {0.58631847203 0.777689308293 0.472147278427} C6 43 1
8 {} {0.629623827846 0.716310174634 0.316851325661} O7 44 1
8 {} {0.681426392213 0.768649065283 0.443071286251} O8 45 1
14 {} {0.627057410801 0.42391412372 0.420750224606} Si8 46 1
7 {} {0.58182423539 0.371983441703 0.439232026589} N4 47 1
14 {} {0.56232733352 0.322374146405 0.350452248129} Si9 48 1
14 {} {0.557005823055 0.368549740274 0.545195787125} Si10 49 1
7 {} {0.592367893561 0.38732519093 0.632014737436} N5 50 1
7 {} {0.597217243236 0.259993238249 0.313014035767} N6 51 1
1 {} {0.632045236191 0.641983698399 0.544903884253} H22 52 1
1 {} {0.670744983152 0.622074644143 0.459796643421} H23 53 1
1 {} {0.606644917432 0.62729731604 0.293114934819} H24 54 1
1 {} {0.541564330018 0.573588319828 0.554623743744} H25 55 1
1 {} {0.53380563049 0.542331080177 0.455038479995} H26 56 1
1 {} {0.5273758142 0.631252130777 0.464578578783} H27 57 1
1 {} {0.585544368834 0.828134338281 0.442727644465} H28 58 1
1 {} {0.588355582283 0.783186399401 0.545100705128} H29 59 1
1 {} {0.55422709909 0.75355238709 0.456996492434} H30 60 1
1 {} {0.637612988285 0.753871039636 0.278964370065} H31 61 1
1 {} {0.681846294549 0.803656239243 0.487720796907} H32 62 1
1 {} {0.638601321172 0.419068053448 0.323965394386} H33 63 1
1 {} {0.666260041275 0.403787628097 0.475610283394} H34 64 1
1 {} {0.520445607748 0.290700768093 0.383231813992} H35 65 1
1 {} {0.554006150185 0.365619144904 0.270900744348} H36 66 1
1 {} {0.520216112847 0.417923154562 0.552772056826} H37 67 1
1 {} {0.53984608194 0.299121988614 0.557229336196} H38 68 1
1 {} {0.598857772369 0.43606550356 0.647445121775} H39 69 1
1 {} {0.619535721233 0.358111820445 0.645747388932} H40 70 1
1 {} {0.621789094308 0.271087102225 0.268842619124} H41 71 1
1 {} {0.606702463426 0.222260663509 0.35420705361} 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}}}
@end
@data
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@end
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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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end