iterations/neb0_image05_iter72.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 {} {0.212463124712 0.527217789461 0.322660449737} C1 1 1
14 {} {0.265988154283 0.490245614451 0.279943836523} Si1 2 1
14 {} {0.165679474598 0.536017983598 0.241035869726} Si2 3 1
8 {} {0.27914369787 0.524958819665 0.183206266157} O1 4 1
8 {} {0.305592626245 0.509760483853 0.350918222292} O2 5 1
6 {} {0.26444331615 0.397218718735 0.272629234175} C2 6 1
6 {} {0.134049171534 0.456259850318 0.223174368696} C3 7 1
8 {} {0.190367683459 0.561631639148 0.146380892259} O3 8 1
8 {} {0.130191562333 0.597258132606 0.266766055742} O4 9 1
14 {} {0.357777432165 0.539003936592 0.356374397154} Si3 10 1
7 {} {0.392801705506 0.476904885846 0.398714483098} N1 11 1
14 {} {0.447971443634 0.473904537676 0.360954261185} Si4 12 1
14 {} {0.372065691479 0.422646849597 0.482618181424} Si5 13 1
7 {} {0.343332316546 0.461038178971 0.56540627529} N2 14 1
7 {} {0.475042410079 0.553587324253 0.372419021283} N3 15 1
1 {} {0.200669072688 0.498362374584 0.380864323798} H1 16 1
1 {} {0.220145959976 0.578366789893 0.34643806573} H2 17 1
1 {} {0.25321804169 0.54368278181 0.151678949859} H3 18 1
1 {} {0.259579595387 0.374821245671 0.338720512377} H4 19 1
1 {} {0.296287691805 0.378606266434 0.246298687421} H5 20 1
1 {} {0.237794527346 0.379958574744 0.22832275803} H6 21 1
1 {} {0.107488545141 0.46214430801 0.172789861984} H7 22 1
1 {} {0.118618754593 0.438137681291 0.285594278402} H8 23 1
1 {} {0.157032294368 0.416879805505 0.199380799295} H9 24 1
1 {} {0.172296974439 0.584443834146 0.103456399263} H10 25 1
1 {} {0.102115280261 0.58561034208 0.293227088866} H11 26 1
1 {} {0.373978943732 0.559900687495 0.264785403598} H12 27 1
1 {} {0.356956760531 0.598090433049 0.416235861597} H13 28 1
1 {} {0.472205531114 0.418284691859 0.414070084374} H14 29 1
1 {} {0.450074484406 0.463300120935 0.264009254458} H15 30 1
1 {} {0.340991391389 0.373748363148 0.439513733304} H16 31 1
1 {} {0.411728319572 0.388683686562 0.518883922709} H17 32 1
1 {} {0.311295263619 0.476485187125 0.554447488245} H18 33 1
1 {} {0.359886132469 0.489949901757 0.609432623414} H19 34 1
1 {} {0.495402480154 0.574861596896 0.316267056719} H20 35 1
1 {} {0.483000039467 0.575587210324 0.433409619865} H21 36 1
6 {} {0.645207431711 0.639492806601 0.491025638105} C4 37 1
14 {} {0.606707170445 0.573493455647 0.440462865687} Si6 38 1
14 {} {0.644582500446 0.725432185472 0.445635718959} Si7 39 1
8 {} {0.607704637628 0.581325130476 0.32824338372} O5 40 1
8 {} {0.627038458999 0.499035816274 0.466693521197} O6 41 1
6 {} {0.547963519771 0.58035371869 0.485682194779} C5 42 1
6 {} {0.597809633648 0.775279676777 0.490971670045} C6 43 1
8 {} {0.641315960456 0.713725633113 0.335885839283} O7 44 1
8 {} {0.692237789729 0.764978054772 0.461828774697} O8 45 1
14 {} {0.638373896702 0.421501326903 0.439970382689} Si8 46 1
7 {} {0.592944976948 0.36891003801 0.45543559023} N4 47 1
14 {} {0.575131592154 0.320402860146 0.371791029521} Si9 48 1
14 {} {0.567105725168 0.367319124578 0.562005223591} Si10 49 1
7 {} {0.606025644797 0.38679859104 0.654137218165} N5 50 1
7 {} {0.607857578112 0.2591157398 0.333129130757} N6 51 1
1 {} {0.642997524943 0.640045835634 0.56462389217} H22 52 1
1 {} {0.67801788247 0.617033031371 0.476929889423} H23 53 1
1 {} {0.619240855681 0.626834314575 0.310797892442} H24 54 1
1 {} {0.547603114735 0.566670580256 0.556739736851} H25 55 1
1 {} {0.523526163642 0.546856532271 0.453591294636} H26 56 1
1 {} {0.534922917906 0.633525840374 0.477490273425} H27 57 1
1 {} {0.597262834333 0.825232456715 0.46116776707} H28 58 1
1 {} {0.599802033526 0.780582734145 0.56381987442} H29 59 1
1 {} {0.56612424446 0.750797552073 0.475351277808} H30 60 1
1 {} {0.648965903265 0.751882753376 0.298956765236} H31 61 1
1 {} {0.693151048527 0.801465086102 0.506652928341} H32 62 1
1 {} {0.65029738004 0.416748181998 0.341276425256} H33 63 1
1 {} {0.677400595956 0.400936260377 0.493458435452} H34 64 1
1 {} {0.53202461034 0.28896017266 0.401273547214} H35 65 1
1 {} {0.565291089606 0.363516958285 0.289153377225} H36 66 1
1 {} {0.531600644784 0.41628122819 0.569382223536} H37 67 1
1 {} {0.551457231417 0.296949346348 0.575924534043} H38 68 1
1 {} {0.610221061583 0.430405843013 0.664885346543} H39 69 1
1 {} {0.629399498752 0.357999304017 0.663342581823} H40 70 1
1 {} {0.634230486431 0.269658322916 0.286326222585} H41 71 1
1 {} {0.618458349681 0.220195877566 0.374737101729} 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}}}
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@data
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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@data
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