iterations/neb0_image08_iter10.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_image08
@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 {} {0.221013219365 0.525812007455 0.335661823945} C1 1 1
14 {} {0.274970931769 0.488789284027 0.293847832658} Si1 2 1
14 {} {0.174348373683 0.534267802809 0.25459330662} Si2 3 1
8 {} {0.287522493381 0.521850129247 0.196046648109} O1 4 1
8 {} {0.314938189187 0.509217851643 0.364715670454} O2 5 1
6 {} {0.272988968571 0.395626682213 0.286785654168} C2 6 1
6 {} {0.14277535658 0.454567265342 0.236910676479} C3 7 1
8 {} {0.198847709225 0.560219811204 0.160396071186} O3 8 1
8 {} {0.138989712694 0.595292544534 0.281571655377} O4 9 1
14 {} {0.366441757086 0.537926497147 0.369810954535} Si3 10 1
7 {} {0.400750298769 0.474912883311 0.411911573465} N1 11 1
14 {} {0.453243515148 0.471002741751 0.367637692769} Si4 12 1
14 {} {0.380593431799 0.421105809621 0.494938692752} Si5 13 1
7 {} {0.351580982824 0.458693210201 0.579877621466} N2 14 1
7 {} {0.470565183431 0.554790841597 0.366562116448} N3 15 1
1 {} {0.209412957112 0.497169276168 0.394093721146} H1 16 1
1 {} {0.228874977941 0.576631098628 0.359795280781} H2 17 1
1 {} {0.262018812329 0.542012630454 0.165237519693} H3 18 1
1 {} {0.267829222665 0.372630451384 0.352598256599} H4 19 1
1 {} {0.304695481152 0.376561690518 0.260053538692} H5 20 1
1 {} {0.246211593153 0.378524548133 0.242111496137} H6 21 1
1 {} {0.116266089501 0.460770132165 0.186834491835} H7 22 1
1 {} {0.127236273086 0.436818818164 0.29910549636} H8 23 1
1 {} {0.165181890661 0.414762994508 0.213283910489} H9 24 1
1 {} {0.180305575173 0.583217559638 0.117135288345} H10 25 1
1 {} {0.110587063901 0.583024488589 0.307662960705} H11 26 1
1 {} {0.382756389327 0.557996174075 0.280121423334} H12 27 1
1 {} {0.365303441404 0.596780455887 0.430865100202} H13 28 1
1 {} {0.479629571673 0.422201858981 0.422649747715} H14 29 1
1 {} {0.457798661049 0.455549722785 0.273034920808} H15 30 1
1 {} {0.349360890436 0.371798852562 0.45398119866} H16 31 1
1 {} {0.420265738261 0.38667906664 0.53338231148} H17 32 1
1 {} {0.32012124113 0.475138224595 0.568719766243} H18 33 1
1 {} {0.367590417117 0.489007020904 0.623562147779} H19 34 1
1 {} {0.498749900444 0.567666103515 0.331366819267} H20 35 1
1 {} {0.475887337367 0.576280181653 0.426560398671} H21 36 1
6 {} {0.639621754461 0.640235555321 0.47685080921} C4 37 1
14 {} {0.601359032809 0.576762105096 0.430439721824} Si6 38 1
14 {} {0.636906162903 0.726651457723 0.432220812853} Si7 39 1
8 {} {0.59676710012 0.584578676642 0.320202869643} O5 40 1
8 {} {0.619417436892 0.501386718425 0.45323140504} O6 41 1
6 {} {0.547678996588 0.584906301332 0.484946650611} C5 42 1
6 {} {0.589259601969 0.777144753815 0.476884011321} C6 43 1
8 {} {0.632548500583 0.715833365329 0.321629383387} O7 44 1
8 {} {0.684426108351 0.768099931395 0.447839741603} O8 45 1
14 {} {0.629918714077 0.423369948241 0.425654693936} Si8 46 1
7 {} {0.584677840495 0.371503400819 0.44380107214} N4 47 1
14 {} {0.565327451522 0.321745311062 0.355205071942} Si9 48 1
14 {} {0.559862408478 0.368069948667 0.549684835982} Si10 49 1
7 {} {0.595185453067 0.386756077805 0.636705651283} N5 50 1
7 {} {0.600127345224 0.259257147508 0.317562725094} N6 51 1
1 {} {0.635015363827 0.641505416112 0.549862832553} H22 52 1
1 {} {0.673460125153 0.621415849846 0.464569052574} H23 53 1
1 {} {0.609618140041 0.626743075964 0.297794552263} H24 54 1
1 {} {0.543899255003 0.572890435661 0.555731088911} H25 55 1
1 {} {0.530053148204 0.543336642448 0.454562031328} H26 56 1
1 {} {0.529410082229 0.631280402023 0.468560477635} H27 57 1
1 {} {0.588472436966 0.827576208026 0.447492157346} H28 58 1
1 {} {0.591287490547 0.782661086582 0.549841750146} H29 59 1
1 {} {0.557163951934 0.753023804726 0.461727616517} H30 60 1
1 {} {0.640536009759 0.753298291437 0.283741047017} H31 61 1
1 {} {0.684789956054 0.803087985461 0.492431511981} H32 62 1
1 {} {0.641538281617 0.418593556391 0.328761823077} H33 63 1
1 {} {0.669202677988 0.403326228138 0.480366093614} H34 64 1
1 {} {0.523374463043 0.290274159186 0.388043745065} H35 65 1
1 {} {0.556926732395 0.365063529447 0.275743416371} H36 66 1
1 {} {0.52294985372 0.417463011807 0.557126020081} H37 67 1
1 {} {0.542779683285 0.29859074085 0.562004947024} H38 68 1
1 {} {0.601797468084 0.435534448364 0.652196547049} H39 69 1
1 {} {0.622397277378 0.357628513955 0.650399395205} H40 70 1
1 {} {0.624669075673 0.270577269259 0.273680244373} H41 71 1
1 {} {0.609598826022 0.221834886411 0.358888528718} 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
{a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
56 41 0 0
50 47 0 0
2 0 0 0
58 42 0 0
44 38 0 0
70 50 0 0
69 49 0 0
34 14 0 0
48 46 0 0
52 36 0 0
6 2 0 0
49 48 0 0
62 45 0 0
21 6 0 0
7 2 0 0
22 6 0 0
8 2 0 0
27 9 0 0
33 13 0 0
37 36 0 0
23 6 0 0
59 42 0 0
12 10 0 0
54 41 0 0
51 36 0 0
61 44 0 0
16 0 0 0
19 5 0 0
20 5 0 0
13 12 0 0
1 0 0 0
43 38 0 0
10 9 0 0
68 49 0 0
53 39 0 0
3 1 0 0
47 46 0 0
60 43 0 0
4 1 0 0
18 5 0 0
5 1 0 0
67 48 0 0
26 9 0 0
32 13 0 0
46 45 0 0
17 3 0 0
11 10 0 0
9 4 0 0
15 0 0 0
25 8 0 0
31 12 0 0
42 38 0 0
64 47 0 0
24 7 0 0
29 11 0 0
40 37 0 0
39 37 0 0
41 37 0 0
66 48 0 0
57 42 0 0
38 36 0 0
65 47 0 0
30 12 0 0
28 11 0 0
71 50 0 0
45 40 0 0
35 14 0 0
55 41 0 0
14 11 0 0
63 45 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 56 41 {0 0 0} 0
1 47 50 {0 0 0} 0
2 0 2 {0 0 0} 0
3 58 42 {0 0 0} 0
4 38 44 {0 0 0} 0
5 50 70 {0 0 0} 0
6 49 69 {0 0 0} 0
7 14 34 {0 0 0} 0
8 46 48 {0 0 0} 0
9 36 52 {0 0 0} 0
10 2 6 {0 0 0} 0
11 48 49 {0 0 0} 0
12 45 62 {0 0 0} 0
13 21 6 {0 0 0} 0
14 7 2 {0 0 0} 0
15 22 6 {0 0 0} 0
16 8 2 {0 0 0} 0
17 9 27 {0 0 0} 0
18 13 33 {0 0 0} 0
19 36 37 {0 0 0} 0
20 23 6 {0 0 0} 0
21 59 42 {0 0 0} 0
22 10 12 {0 0 0} 0
23 41 54 {0 0 0} 0
24 51 36 {0 0 0} 0
25 44 61 {0 0 0} 0
26 0 16 {0 0 0} 0
27 5 19 {0 0 0} 0
28 5 20 {0 0 0} 0
29 12 13 {0 0 0} 0
30 0 1 {0 0 0} 0
31 38 43 {0 0 0} 0
32 10 9 {0 0 0} 0
33 49 68 {0 0 0} 0
34 39 53 {0 0 0} 0
35 3 1 {0 0 0} 0
36 46 47 {0 0 0} 0
37 43 60 {0 0 0} 0
38 4 1 {0 0 0} 0
39 18 5 {0 0 0} 0
40 1 5 {0 0 0} 0
41 48 67 {0 0 0} 0
42 9 26 {0 0 0} 0
43 13 32 {0 0 0} 0
44 45 46 {0 0 0} 0
45 3 17 {0 0 0} 0
46 10 11 {0 0 0} 0
47 4 9 {0 0 0} 0
48 15 0 {0 0 0} 0
49 8 25 {0 0 0} 0
50 12 31 {0 0 0} 0
51 38 42 {0 0 0} 0
52 64 47 {0 0 0} 0
53 7 24 {0 0 0} 0
54 11 29 {0 0 0} 0
55 40 37 {0 0 0} 0
56 39 37 {0 0 0} 0
57 37 41 {0 0 0} 0
58 66 48 {0 0 0} 0
59 42 57 {0 0 0} 0
60 38 36 {0 0 0} 0
61 65 47 {0 0 0} 0
62 30 12 {0 0 0} 0
63 28 11 {0 0 0} 0
64 50 71 {0 0 0} 0
65 45 40 {0 0 0} 0
66 14 35 {0 0 0} 0
67 55 41 {0 0 0} 0
68 11 14 {0 0 0} 0
69 63 45 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end