iterations/neb0_image02_iter18.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_image02
@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 {} {0.205070892994 0.528759065606 0.309811979612} C1 1 1
14 {} {0.2590059569 0.491763394846 0.268098867386} Si1 2 1
14 {} {0.158358989034 0.537194846835 0.228860238537} Si2 3 1
8 {} {0.271597841998 0.524764944315 0.170258251341} O1 4 1
8 {} {0.299065033425 0.511975727518 0.338945286128} O2 5 1
6 {} {0.257053599352 0.398588416053 0.261046752378} C2 6 1
6 {} {0.12684026433 0.45746624641 0.211106717656} C3 7 1
8 {} {0.18285101244 0.562943434458 0.134530340091} O3 8 1
8 {} {0.123053590682 0.59836682852 0.255858899237} O4 9 1
14 {} {0.350505045048 0.540936836632 0.344118208542} Si3 10 1
7 {} {0.385252656333 0.47805960584 0.385746932313} N1 11 1
14 {} {0.439643759893 0.476383670316 0.344777562669} Si4 12 1
14 {} {0.364898066468 0.423841765759 0.46852008416} Si5 13 1
7 {} {0.335708405539 0.461560234917 0.55394486485} N2 14 1
7 {} {0.461624713776 0.556079105049 0.350919285006} N3 15 1
1 {} {0.193487223838 0.500103216416 0.368277674632} H1 16 1
1 {} {0.212964980814 0.57958360896 0.333956889516} H2 17 1
1 {} {0.246122698705 0.544951589082 0.139426427401} H3 18 1
1 {} {0.251897424364 0.375516470447 0.32681628503} H4 19 1
1 {} {0.288759237416 0.379499998842 0.234309703186} H5 20 1
1 {} {0.230284647687 0.381476175784 0.21634714584} H6 21 1
1 {} {0.100337451202 0.463711204447 0.161026041525} H7 22 1
1 {} {0.111298769994 0.439749984925 0.273298567836} H8 23 1
1 {} {0.149263295599 0.41767575078 0.187488862619} H9 24 1
1 {} {0.164375266832 0.586133177632 0.0913918471026} H10 25 1
1 {} {0.0946731393126 0.585963215083 0.281892448622} H11 26 1
1 {} {0.36688642026 0.560937205992 0.254274921118} H12 27 1
1 {} {0.349361365 0.599783529773 0.405151435643} H13 28 1
1 {} {0.463659216361 0.424035070662 0.397366937291} H14 29 1
1 {} {0.441770669777 0.45907947145 0.2480292367} H15 30 1
1 {} {0.333428855337 0.374710955068 0.428258966363} H16 31 1
1 {} {0.40435193591 0.38954386714 0.507795582398} H17 32 1
1 {} {0.304094577579 0.478082187823 0.542941632407} H18 33 1
1 {} {0.351677774715 0.492037892799 0.597884793414} H19 34 1
1 {} {0.484520798399 0.571094953599 0.305078675484} H20 35 1
1 {} {0.467421807116 0.578366266076 0.410784734357} H21 36 1
6 {} {0.655103707495 0.637102470257 0.502795107556} C4 37 1
14 {} {0.615620060933 0.57324962307 0.454987790573} Si6 38 1
14 {} {0.652713112653 0.723742151804 0.457972141345} Si7 39 1
8 {} {0.613236387247 0.581588189354 0.345342429327} O5 40 1
8 {} {0.635376890082 0.498559292208 0.47920803975} O6 41 1
6 {} {0.558554171771 0.579419593724 0.504194087294} C5 42 1
6 {} {0.6051629089 0.774248422166 0.502750059346} C6 43 1
8 {} {0.64842437261 0.713005672832 0.34750147104} O7 44 1
8 {} {0.700329349064 0.765181458889 0.473548277611} O8 45 1
14 {} {0.645976987236 0.420696726849 0.451390499043} Si8 46 1
7 {} {0.600635142194 0.368406502825 0.469238090022} N4 47 1
14 {} {0.58108512285 0.319309907109 0.380931251914} Si9 48 1
14 {} {0.57595833511 0.365142416575 0.575990217573} Si10 49 1
7 {} {0.611105669513 0.383907182996 0.662562738947} N5 50 1
7 {} {0.616026827763 0.256480666024 0.343496873253} N6 51 1
1 {} {0.650994662627 0.638645089801 0.575874748554} H22 52 1
1 {} {0.68919166526 0.618408356571 0.490349505035} H23 53 1
1 {} {0.625622894766 0.623896036306 0.323447630249} H24 54 1
1 {} {0.558634715499 0.569520623549 0.576354538384} H25 55 1
1 {} {0.536561589483 0.542407447017 0.4723448572} H26 56 1
1 {} {0.544081385754 0.62934323958 0.493190752346} H27 57 1
1 {} {0.604400938601 0.824657311071 0.473285694175} H28 58 1
1 {} {0.607200508612 0.779774211551 0.575699355219} H29 59 1
1 {} {0.57310068249 0.750093829077 0.487533289276} H30 60 1
1 {} {0.656478065018 0.750374362724 0.30953696811} H31 61 1
1 {} {0.700699955142 0.800190268441 0.518253384147} H32 62 1
1 {} {0.657449615527 0.415595666274 0.354559121721} H33 63 1
1 {} {0.68511130601 0.40030103885 0.50614367426} H34 64 1
1 {} {0.53930479371 0.287360011606 0.413767896417} H35 65 1
1 {} {0.572884107654 0.362120411607 0.301394576635} H36 66 1
1 {} {0.538688007833 0.414496862994 0.582251515937} H37 67 1
1 {} {0.558755730019 0.295636239991 0.58767835603} H38 68 1
1 {} {0.617682367501 0.432493190518 0.677802327975} H39 69 1
1 {} {0.638158678725 0.354843814264 0.676050913818} H40 70 1
1 {} {0.640644190916 0.267635874693 0.299279497766} H41 71 1
1 {} {0.625555565141 0.218748855849 0.384757368504} 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