iterations/neb0_image06_iter59.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_image06
@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 {} {0.21756650718 0.526322733785 0.329556758197} C1 1 1
14 {} {0.271319252071 0.489078488743 0.288293568604} Si1 2 1
14 {} {0.171092238356 0.534793306419 0.249470798269} Si2 3 1
8 {} {0.283843605457 0.518881653057 0.188398830819} O1 4 1
8 {} {0.309187938623 0.513132677812 0.361047885257} O2 5 1
6 {} {0.270100223246 0.395619256628 0.28303447022} C2 6 1
6 {} {0.139829490435 0.455055549409 0.231352888313} C3 7 1
8 {} {0.195593697115 0.562431952577 0.15605571163} O3 8 1
8 {} {0.135326418535 0.594943288982 0.278699999408} O4 9 1
14 {} {0.360922520451 0.53845797407 0.363147949612} Si3 10 1
7 {} {0.393538235105 0.471924947226 0.400454796524} N1 11 1
14 {} {0.444567639135 0.471428610763 0.345582147843} Si4 12 1
14 {} {0.376639482794 0.420275056183 0.488090779566} Si5 13 1
7 {} {0.348360686592 0.458708760879 0.575059604036} N2 14 1
7 {} {0.452259338222 0.555492037685 0.327818278947} N3 15 1
1 {} {0.206590146343 0.498043121082 0.388783055195} H1 16 1
1 {} {0.226297690199 0.576957289731 0.353310668181} H2 17 1
1 {} {0.259160565869 0.542304027006 0.159127660576} H3 18 1
1 {} {0.264752634282 0.372398738214 0.348706950935} H4 19 1
1 {} {0.30178269028 0.376398251191 0.2561888485} H5 20 1
1 {} {0.24334569499 0.378810030541 0.237919167957} H6 21 1
1 {} {0.113284588369 0.461606297758 0.1816288706} H7 22 1
1 {} {0.124193790885 0.43810620421 0.293759807322} H8 23 1
1 {} {0.16166674165 0.414491648783 0.208116284654} H9 24 1
1 {} {0.176852855567 0.584382448824 0.112480258279} H10 25 1
1 {} {0.107304887374 0.581126110226 0.304432622519} H11 26 1
1 {} {0.376802467712 0.55845162061 0.274038756942} H12 27 1
1 {} {0.3628884113 0.596571535913 0.426408541677} H13 28 1
1 {} {0.47652118864 0.437350630115 0.404237368342} H14 29 1
1 {} {0.447477363043 0.434882793026 0.256141957187} H15 30 1
1 {} {0.344992988698 0.369020615155 0.453561109578} H16 31 1
1 {} {0.416698818724 0.387767973128 0.52841888957} H17 32 1
1 {} {0.316695592644 0.475795461205 0.564641787275} H18 33 1
1 {} {0.363701035481 0.490033663795 0.618993850323} H19 34 1
1 {} {0.484237256923 0.565475991644 0.314904949126} H20 35 1
1 {} {0.440367506778 0.586508248899 0.378590268291} H21 36 1
6 {} {0.652284806585 0.641593997535 0.482581594913} C4 37 1
14 {} {0.611057688096 0.577888910016 0.443938161221} Si6 38 1
14 {} {0.642663931919 0.727516270701 0.43607784926} Si7 39 1
8 {} {0.59533527666 0.587257336558 0.339992287081} O5 40 1
8 {} {0.629844309395 0.501503389563 0.459123275938} O6 41 1
6 {} {0.560479492386 0.580921153932 0.514019633163} C5 42 1
6 {} {0.592827301209 0.77570482342 0.480474765834} C6 43 1
8 {} {0.637807132081 0.715476337703 0.325894269131} O7 44 1
8 {} {0.688411115312 0.7744902425 0.449635033374} O8 45 1
14 {} {0.634705439168 0.422437871412 0.430658203059} Si8 46 1
7 {} {0.587957500789 0.372181066297 0.449375062895} N4 47 1
14 {} {0.56770252479 0.322217094474 0.359682963721} Si9 48 1
14 {} {0.563652031241 0.366710608207 0.556174568719} Si10 49 1
7 {} {0.598629216677 0.385846026787 0.642118652569} N5 50 1
7 {} {0.602662465317 0.259040121695 0.321981277075} N6 51 1
1 {} {0.644844732871 0.643515298047 0.554515654834} H22 52 1
1 {} {0.688486871585 0.630812041372 0.474956861665} H23 53 1
1 {} {0.609020001603 0.623570404364 0.306670563686} H24 54 1
1 {} {0.565806403725 0.587682838485 0.587185059285} H25 55 1
1 {} {0.54603181379 0.531863520784 0.499822426841} H26 56 1
1 {} {0.537784703055 0.619599477298 0.490029004674} H27 57 1
1 {} {0.591646872638 0.826507306149 0.451458271179} H28 58 1
1 {} {0.594786875172 0.782067747494 0.553440628656} H29 59 1
1 {} {0.560280668917 0.75244268604 0.466073347109} H30 60 1
1 {} {0.643627454478 0.752806747875 0.286007309222} H31 61 1
1 {} {0.688004987569 0.806194596375 0.499166518647} H32 62 1
1 {} {0.644498152818 0.416672631992 0.333700650176} H33 63 1
1 {} {0.673384799221 0.39985691235 0.48540110492} H34 64 1
1 {} {0.526349321868 0.289510600118 0.393358442598} H35 65 1
1 {} {0.55999538903 0.364712087536 0.281051759268} H36 66 1
1 {} {0.525906060603 0.416237557561 0.565101295256} H37 67 1
1 {} {0.546000362294 0.297558045073 0.566911138813} H38 68 1
1 {} {0.604541274322 0.434722210144 0.658290655983} H39 69 1
1 {} {0.626078454329 0.357522101944 0.656278184293} H40 70 1
1 {} {0.6270347651 0.26976669456 0.276975718495} H41 71 1
1 {} {0.611785561465 0.21986731063 0.361229350858} 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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Atom2 reference AsymmetricAtom
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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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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