./neb0_image00.sci output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
#MD System 2.0
@Title neb0_image00
@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 {} {0.356215080463 0.541933749908 0.414455307153} C1 1 1
14 {} {0.332928714747 0.515282169489 0.525145864441} Si1 2 1
14 {} {0.417862368236 0.552746870246 0.410038596796} Si2 3 1
8 {} {0.346074968831 0.572028645655 0.601153234939} O1 4 1
8 {} {0.277930721356 0.513397802895 0.518206060394} O2 5 1
6 {} {0.3518680401 0.430068776367 0.559824456645} C2 6 1
6 {} {0.449108755003 0.472560804886 0.395363288594} C3 7 1
8 {} {0.430806398159 0.587755553059 0.508897744911} O3 8 1
8 {} {0.430898935087 0.604105921033 0.326926819366} O4 9 1
14 {} {0.227546853328 0.518014207252 0.55942475283} Si3 10 1
7 {} {0.207834510043 0.439919262605 0.593572375731} N1 11 1
14 {} {0.185381329295 0.431635163583 0.701026380003} Si4 12 1
14 {} {0.20839883029 0.372221127301 0.518540127934} Si5 13 1
7 {} {0.202339517141 0.393646575144 0.408196113354} N2 14 1
7 {} {0.134954880603 0.470683935895 0.721095828919} N3 15 1
1 {} {0.346200161106 0.5061854174 0.362133910999} H1 16 1
1 {} {0.3405833936 0.590287850424 0.397440837538} H2 17 1
1 {} {0.375943952764 0.590461740171 0.591529842512} H3 18 1
1 {} {0.343150302466 0.391498288915 0.510501790517} H4 19 1
1 {} {0.336162951772 0.416279347872 0.623544984719} H5 20 1
1 {} {0.388209097822 0.428863692452 0.569807553211} H6 21 1
1 {} {0.48519722294 0.482153824543 0.392200341503} H7 22 1
1 {} {0.43951999204 0.448271231048 0.332355632691} H8 23 1
1 {} {0.442987894528 0.436978834653 0.449851889947} H9 24 1
1 {} {0.461554207215 0.602365306885 0.515128502113} H10 25 1
1 {} {0.462871415256 0.606962149172 0.315574507495} H11 26 1
1 {} {0.225798074646 0.562228614989 0.63968236598} H12 27 1
1 {} {0.19866588078 0.546164604082 0.48776992211} H13 28 1
1 {} {0.178665608681 0.358555829269 0.715304437073} H14 29 1
1 {} {0.216921652342 0.460836607183 0.76705211782} H15 30 1
1 {} {0.251709722617 0.335733580122 0.524353222433} H16 31 1
1 {} {0.170825572075 0.327537480895 0.545104779017} H17 32 1
1 {} {0.229332073358 0.408076555703 0.372018421526} H18 33 1
1 {} {0.174300274697 0.416809910693 0.385880731214} H19 34 1
1 {} {0.134174753388 0.520270753847 0.73619648444} H20 35 1
1 {} {0.106905990969 0.456942844306 0.687611323297} H21 36 1
6 {} {0.634602736181 0.650748723499 0.348553131508} C4 37 1
14 {} {0.591516862624 0.588229490889 0.385948831447} Si6 38 1
14 {} {0.628959910199 0.739223090451 0.385025971615} Si7 39 1
8 {} {0.541236423643 0.623866889841 0.380536525523} O5 40 1
8 {} {0.592285253308 0.523743585237 0.318852324535} O6 41 1
6 {} {0.602565464447 0.556272684366 0.50084257017} C5 42 1
6 {} {0.647108937057 0.756286539792 0.50224919052} C6 43 1
8 {} {0.574106832973 0.754061959827 0.373485711429} O7 44 1
8 {} {0.656817040304 0.788531636195 0.315218391959} O8 45 1
14 {} {0.585884276713 0.463341837554 0.245944890121} Si8 46 1
7 {} {0.598379000641 0.385281606861 0.288932139478} N4 47 1
14 {} {0.55476457748 0.328942676596 0.312356877795} Si9 48 1
14 {} {0.65292418881 0.359931718283 0.314160677183} Si10 49 1
7 {} {0.694029758117 0.40602810252 0.263073786556} N5 50 1
7 {} {0.530742742304 0.285769367452 0.225547935705} N6 51 1
1 {} {0.668019452106 0.632405226952 0.367333130894} H22 52 1
1 {} {0.633868425032 0.651537698982 0.2748771218} H23 53 1
1 {} {0.54347749338 0.672917928184 0.375591593424} H24 54 1
1 {} {0.634684993451 0.529702236514 0.503517950998} H25 55 1
1 {} {0.576476423668 0.520721166916 0.521169138562} H26 56 1
1 {} {0.603488543921 0.596784678401 0.550445960331} H27 57 1
1 {} {0.641850150886 0.809059342476 0.520426461958} H28 58 1
1 {} {0.682702339071 0.744890435576 0.511627318156} H29 59 1
1 {} {0.628132595818 0.725732345279 0.550008338923} H30 60 1
1 {} {0.563678949968 0.799925775509 0.37063795427} H31 61 1
1 {} {0.67464286226 0.824298818214 0.340320008866} H32 62 1
1 {} {0.538229953459 0.461458050839 0.217208322338} H33 63 1
1 {} {0.615090352254 0.479428831015 0.168424460562} H34 64 1
1 {} {0.574723882763 0.278275938946 0.373626484554} H35 65 1
1 {} {0.518021023629 0.366947376304 0.35567826935} H36 66 1
1 {} {0.662221571294 0.365983400686 0.411670926819} H37 67 1
1 {} {0.656709367807 0.288503566325 0.286105740965} H38 68 1
1 {} {0.707204751604 0.446921991684 0.293354192493} H39 69 1
1 {} {0.696974791147 0.409096742695 0.195700641627} H40 70 1
1 {} {0.508687968084 0.309189270202 0.184549609436} H41 71 1
1 {} {0.548282331251 0.250430490213 0.191638490186} 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
20 5 0 0
19 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 20 {0 0 0} 0
28 5 19 {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