iterations/neb0_image06_iter74.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 {} {0.216305454941 0.526531227534 0.328081791317} C1 1 1
14 {} {0.26933202674 0.488957123208 0.285824619921} Si1 2 1
14 {} {0.169660094362 0.535261372481 0.24734931447} Si2 3 1
8 {} {0.282807036956 0.521906719508 0.18849501411} O1 4 1
8 {} {0.307712634067 0.510555049634 0.358416132659} O2 5 1
6 {} {0.268445338898 0.396188150878 0.279774973221} C2 6 1
6 {} {0.13809290621 0.455388511624 0.22930122053} C3 7 1
8 {} {0.194051490934 0.561544669874 0.153008211925} O3 8 1
8 {} {0.133915825391 0.59582826499 0.27469547562} O4 9 1
14 {} {0.360153734354 0.538164102959 0.362367368332} Si3 10 1
7 {} {0.394011776773 0.473710394384 0.402567189534} N1 11 1
14 {} {0.447587090096 0.470862390993 0.356973212862} Si4 12 1
14 {} {0.375351496764 0.421110486307 0.488211044833} Si5 13 1
7 {} {0.346900835481 0.460351436327 0.571881692492} N2 14 1
7 {} {0.468173993275 0.553732717337 0.351806071903} N3 15 1
1 {} {0.204750469473 0.498061383306 0.386685956142} H1 16 1
1 {} {0.224369518406 0.577455198623 0.351941666962} H2 17 1
1 {} {0.257524575359 0.54265772818 0.15758473153} H3 18 1
1 {} {0.263298781959 0.373441596994 0.345539797856} H4 19 1
1 {} {0.300176847313 0.37739502646 0.253157027382} H5 20 1
1 {} {0.241861992394 0.37918003003 0.23523158005} H6 21 1
1 {} {0.111549839058 0.461538708759 0.179083947695} H7 22 1
1 {} {0.122625399832 0.437757352403 0.291800821677} H8 23 1
1 {} {0.160689035088 0.415566523272 0.205843671081} H9 24 1
1 {} {0.175665539387 0.584275063121 0.109841717485} H10 25 1
1 {} {0.105982511496 0.583340137831 0.30077652451} H11 26 1
1 {} {0.375768495842 0.558957927836 0.271167042262} H12 27 1
1 {} {0.361183736166 0.596887904865 0.423293074645} H13 28 1
1 {} {0.476569958571 0.425991511856 0.413088355309} H14 29 1
1 {} {0.450029273997 0.451708875921 0.264435498701} H15 30 1
1 {} {0.344248452913 0.37119556718 0.448070477121} H16 31 1
1 {} {0.415719596889 0.388122326495 0.524818725374} H17 32 1
1 {} {0.31502053932 0.47553321824 0.560977257873} H18 33 1
1 {} {0.363583772239 0.489406916743 0.615839013145} H19 34 1
1 {} {0.493286611197 0.572091337499 0.317267285841} H20 35 1
1 {} {0.465498225319 0.580711127558 0.410972226186} H21 36 1
6 {} {0.646502938424 0.64241572132 0.484772552599} C4 37 1
14 {} {0.607661379097 0.575586434154 0.440011744396} Si6 38 1
14 {} {0.64196900203 0.727601850591 0.438502905884} Si7 39 1
8 {} {0.60038734973 0.58412215874 0.330858798652} O5 40 1
8 {} {0.627074179284 0.499797293114 0.460256828212} O6 41 1
6 {} {0.55220128698 0.581530660736 0.496331299094} C5 42 1
6 {} {0.594401372939 0.775635733405 0.48398248112} C6 43 1
8 {} {0.638096719716 0.714831113152 0.329289619591} O7 44 1
8 {} {0.688678300806 0.769291778575 0.453727589938} O8 45 1
14 {} {0.635339694781 0.421245121042 0.433903631895} Si8 46 1
7 {} {0.588942255846 0.370693493221 0.449274342188} N4 47 1
14 {} {0.570761202115 0.321953356189 0.364445264545} Si9 48 1
14 {} {0.564660818415 0.368114114589 0.558400506118} Si10 49 1
7 {} {0.600218674199 0.386069120502 0.644649640037} N5 50 1
7 {} {0.60419937896 0.259000720565 0.32509558119} N6 51 1
1 {} {0.642826146315 0.642354769042 0.558087584338} H22 52 1
1 {} {0.680196324328 0.622796306124 0.472333055691} H23 53 1
1 {} {0.613274609909 0.626142945421 0.306778600656} H24 54 1
1 {} {0.553975175111 0.575801239107 0.568202755305} H25 55 1
1 {} {0.532737775182 0.540198412359 0.473896457761} H26 56 1
1 {} {0.534211075662 0.628380704056 0.481554869521} H27 57 1
1 {} {0.593533176064 0.825781649829 0.454329752659} H28 58 1
1 {} {0.596080552522 0.781551731346 0.556852008523} H29 59 1
1 {} {0.56257549927 0.751302479882 0.468577860194} H30 60 1
1 {} {0.645005612675 0.752554573422 0.291018140213} H31 61 1
1 {} {0.689506471446 0.803813410946 0.500325448031} H32 62 1
1 {} {0.64626710286 0.417230900019 0.335672131362} H33 63 1
1 {} {0.674190117791 0.400522035916 0.487197598769} H34 64 1
1 {} {0.528003489844 0.289818566545 0.395694614614} H35 65 1
1 {} {0.561285441921 0.364713966605 0.282645356789} H36 66 1
1 {} {0.527586385471 0.416092207329 0.56459503769} H37 67 1
1 {} {0.547628767196 0.297539999097 0.569002138292} H38 68 1
1 {} {0.606077438613 0.433924598752 0.659684846873} H39 69 1
1 {} {0.626906793484 0.357062493131 0.657603198155} H40 70 1
1 {} {0.629075285575 0.269878770517 0.280307138341} H41 71 1
1 {} {0.613735169217 0.220584459779 0.365776902234} 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