./iterations/neb0_image03_iter23.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#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 {} {0.207695539611 0.528231899538 0.314028239343} C1 1 1
14 {} {0.261619892517 0.491235094124 0.272240629404} Si1 2 1
14 {} {0.161007778094 0.536711803793 0.233037077535} Si2 3 1
8 {} {0.27417863306 0.524253424464 0.174368863455} O1 4 1
8 {} {0.301612880388 0.511508396571 0.343108148839} O2 5 1
6 {} {0.259633864427 0.398057602886 0.265233851143} C2 6 1
6 {} {0.129443574561 0.457018471323 0.215283480293} C3 7 1
8 {} {0.185515234457 0.562545489 0.138754890188} O3 8 1
8 {} {0.125681080127 0.597858858184 0.260036499844} O4 9 1
14 {} {0.353096998335 0.540451984805 0.348341286303} Si3 10 1
7 {} {0.387811973308 0.477535258671 0.389968602875} N1 11 1
14 {} {0.442179646002 0.475903584726 0.348891004567} Si4 12 1
14 {} {0.367437716271 0.423344684471 0.472719404036} Si5 13 1
7 {} {0.338299165833 0.461119393244 0.558124059633} N2 14 1
7 {} {0.464017775398 0.55570247189 0.354848119311} N3 15 1
1 {} {0.196077436398 0.499626172527 0.372506629908} H1 16 1
1 {} {0.215542051953 0.579075665515 0.338170010524} H2 17 1
1 {} {0.248687209277 0.544472457999 0.143635902929} H3 18 1
1 {} {0.25447949558 0.375048450134 0.331057191345} H4 19 1
1 {} {0.291353667961 0.379027479848 0.238467704449} H5 20 1
1 {} {0.232864171284 0.380977536828 0.220517374684} H6 21 1
1 {} {0.102931481482 0.463231548172 0.165228811724} H7 22 1
1 {} {0.113901567582 0.439291422121 0.277472536462} H8 23 1
1 {} {0.151844968501 0.417201013086 0.191680668636} H9 24 1
1 {} {0.166994966673 0.585654839629 0.095592106177} H10 25 1
1 {} {0.0972828394728 0.58549126309 0.286043840842} H11 26 1
1 {} {0.369481177173 0.560459527934 0.258476413806} H12 27 1
1 {} {0.3519432811 0.599326069094 0.409397663828} H13 28 1
1 {} {0.466266224662 0.423607278235 0.401572363444} H14 29 1
1 {} {0.444341851776 0.458547203532 0.252127389634} H15 30 1
1 {} {0.335972659187 0.374180862674 0.432420721215} H16 31 1
1 {} {0.406914032775 0.389074494336 0.511970255135} H17 32 1
1 {} {0.306689289936 0.477617828073 0.547153717263} H18 33 1
1 {} {0.354293402275 0.491555040769 0.60209384266} H19 34 1
1 {} {0.487092334218 0.570573634741 0.309203081896} H20 35 1
1 {} {0.469804861381 0.577881394895 0.414788251143} H21 36 1
6 {} {0.652545492837 0.637626944604 0.498631847725} C4 37 1
14 {} {0.613085155831 0.57379871932 0.450773819847} Si6 38 1
14 {} {0.650163935172 0.724251889224 0.453761389848} Si7 39 1
8 {} {0.610622457613 0.582081266766 0.341121815662} O5 40 1
8 {} {0.63280390513 0.499053169189 0.475022175857} O6 41 1
6 {} {0.556075227371 0.579915216096 0.500135624623} C5 42 1
6 {} {0.60257921785 0.774700601216 0.498505048187} C6 43 1
8 {} {0.645967704452 0.713449974316 0.343283495594} O7 44 1
8 {} {0.697781238514 0.765630344318 0.469456741366} O8 45 1
14 {} {0.643339494134 0.421154173247 0.447144317815} Si8 46 1
7 {} {0.598012281859 0.368957312074 0.465295116047} N4 47 1
14 {} {0.578443603409 0.319718169948 0.376707103745} Si9 48 1
14 {} {0.57326652461 0.365588341068 0.571627552846} Si10 49 1
7 {} {0.608575866267 0.384413032253 0.658661253735} N5 50 1
7 {} {0.613412386401 0.257041814292 0.339354164483} N6 51 1
1 {} {0.648390332561 0.639128346825 0.571708328677} H22 52 1
1 {} {0.686609156296 0.61887162006 0.486171012644} H23 53 1
1 {} {0.623030280861 0.624368058027 0.319236876062} H24 54 1
1 {} {0.556137706382 0.570031555102 0.572277542046} H25 55 1
1 {} {0.534167495572 0.542813268905 0.468285997855} H26 56 1
1 {} {0.541544929444 0.62980871921 0.489044417461} H27 57 1
1 {} {0.601808921411 0.82512237591 0.469099717002} H28 58 1
1 {} {0.60462075452 0.780233021487 0.571447972447} H29 59 1
1 {} {0.570506457567 0.750553768015 0.483326579407} H30 60 1
1 {} {0.653886832342 0.750882235105 0.305306480673} H31 61 1
1 {} {0.698109105619 0.80067126869 0.514076788241} H32 62 1
1 {} {0.654857719614 0.416092164627 0.350408326028} H33 63 1
1 {} {0.682523300123 0.400778493387 0.501946909061} H34 64 1
1 {} {0.53665399361 0.28777065886 0.409601836715} H35 65 1
1 {} {0.570262284873 0.362594822091 0.29718239908} H36 66 1
1 {} {0.536103198898 0.414994037265 0.578039314496} H37 67 1
1 {} {0.556147717068 0.296157303945 0.583477605432} H38 68 1
1 {} {0.615089656 0.432971250579 0.673600980718} H39 69 1
1 {} {0.63553980613 0.355332463528 0.671820118014} H40 70 1
1 {} {0.638048838376 0.268115857689 0.295111915721} H41 71 1
1 {} {0.622974159947 0.219231067843 0.380594897565} 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