iterations/neb0_image03_iter17.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_image03
@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 {} {0.207685976241 0.528241456592 0.314023438141} C1 1 1
14 {} {0.261601109002 0.49124787998 0.272270325882} Si1 2 1
14 {} {0.161004765378 0.536705407631 0.233007090573} Si2 3 1
8 {} {0.274160029533 0.52423248825 0.174399291344} O1 4 1
8 {} {0.301650735727 0.511511689662 0.343099484439} O2 5 1
6 {} {0.259636170728 0.398083301414 0.265227011708} C2 6 1
6 {} {0.129441922746 0.457015534129 0.215287647199} C3 7 1
8 {} {0.185530158834 0.562545466707 0.138751002183} O3 8 1
8 {} {0.125687668032 0.597843929 0.260053302276} O4 9 1
14 {} {0.353099285479 0.540472416901 0.34836300922} Si3 10 1
7 {} {0.387818574079 0.477553750637 0.389963531927} N1 11 1
14 {} {0.442161631142 0.47586583682 0.348856335142} Si4 12 1
14 {} {0.367448651119 0.423334392784 0.472703705678} Si5 13 1
7 {} {0.338302974346 0.461114359851 0.558125985676} N2 14 1
7 {} {0.463987664549 0.555641601954 0.354822744624} N3 15 1
1 {} {0.196082543022 0.499619035976 0.372491142392} H1 16 1
1 {} {0.215552096714 0.579074950253 0.338162141144} H2 17 1
1 {} {0.248692840736 0.544481325508 0.143619288278} H3 18 1
1 {} {0.254485285742 0.375048442112 0.331020945483} H4 19 1
1 {} {0.291348865543 0.37901469631 0.238484783493} H5 20 1
1 {} {0.232868530979 0.380974227912 0.220531134825} H6 21 1
1 {} {0.102931766564 0.463239306616 0.165227501094} H7 22 1
1 {} {0.113900353085 0.439289256243 0.277483158832} H8 23 1
1 {} {0.15184874744 0.417204407105 0.191685515327} H9 24 1
1 {} {0.166994762939 0.58564932105 0.0956098018088} H10 25 1
1 {} {0.09728363751 0.585493718787 0.286048420579} H11 26 1
1 {} {0.369471480525 0.560447300946 0.258527882193} H12 27 1
1 {} {0.351946344832 0.599303868567 0.409366475312} H13 28 1
1 {} {0.466262421894 0.423634197638 0.401559981481} H14 29 1
1 {} {0.444349466722 0.458568957292 0.252179831094} H15 30 1
1 {} {0.335978371154 0.374189926854 0.432424409241} H16 31 1
1 {} {0.406914668688 0.389071683319 0.511967271704} H17 32 1
1 {} {0.306689284766 0.477627903451 0.547168751825} H18 33 1
1 {} {0.354284017882 0.491555522526 0.602087448369} H19 34 1
1 {} {0.487085725027 0.570595630898 0.309299732587} H20 35 1
1 {} {0.469817255632 0.57788640512 0.414687848599} H21 36 1
6 {} {0.65253020615 0.637616546789 0.498629264252} C4 37 1
14 {} {0.613089754592 0.573782208229 0.45076300076} Si6 38 1
14 {} {0.650168354266 0.724237680826 0.453767169524} Si7 39 1
8 {} {0.610611197208 0.582077425996 0.341074993139} O5 40 1
8 {} {0.632807104513 0.499072369378 0.475021661033} O6 41 1
6 {} {0.556089337206 0.57993067707 0.500171204171} C5 42 1
6 {} {0.602583751811 0.774703528107 0.498514380414} C6 43 1
8 {} {0.645981279302 0.71344964364 0.343269131719} O7 44 1
8 {} {0.697768031707 0.765624379529 0.469448325864} O8 45 1
14 {} {0.643337888434 0.421165506079 0.447191077123} Si8 46 1
7 {} {0.598004584374 0.368922124789 0.465215182025} N4 47 1
14 {} {0.57843870824 0.319743264653 0.376762123727} Si9 48 1
14 {} {0.573308806813 0.36561944952 0.571747747928} Si10 49 1
7 {} {0.60849494047 0.384380912303 0.658576678937} N5 50 1
7 {} {0.613431088188 0.257011045189 0.339351389731} N6 51 1
1 {} {0.648391254698 0.639127054373 0.571710532793} H22 52 1
1 {} {0.68659590641 0.618879381653 0.486170455832} H23 53 1
1 {} {0.623033422756 0.624377225266 0.319227928965} H24 54 1
1 {} {0.556120787225 0.570028866424 0.57230038221} H25 55 1
1 {} {0.534209346035 0.542824305671 0.468299452969} H26 56 1
1 {} {0.541546931602 0.629803872332 0.489042876889} H27 57 1
1 {} {0.601802886585 0.82512094938 0.469089329057} H28 58 1
1 {} {0.604613449867 0.78023409921 0.571465745617} H29 59 1
1 {} {0.570507099068 0.750563420374 0.483327262911} H30 60 1
1 {} {0.653885818012 0.750887147279 0.305290544201} H31 61 1
1 {} {0.698108412011 0.800670245614 0.514069933956} H32 62 1
1 {} {0.654856899624 0.416092659308 0.350382985179} H33 63 1
1 {} {0.682523639476 0.400780868182 0.501943076427} H34 64 1
1 {} {0.536655919416 0.287774111175 0.409581635466} H35 65 1
1 {} {0.570258385323 0.36258956801 0.297172711683} H36 66 1
1 {} {0.536095790308 0.415001436227 0.578038350324} H37 67 1
1 {} {0.556145516367 0.296137280281 0.583470373303} H38 68 1
1 {} {0.615102483875 0.433003128459 0.673600479649} H39 69 1
1 {} {0.635573925512 0.355315637434 0.67184109138} H40 70 1
1 {} {0.638037379243 0.268117921435 0.295117067518} H41 71 1
1 {} {0.622961792267 0.219257386649 0.380575195446} 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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