iterations/neb0_image08_iter24.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#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
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.849327677769 0.307804781117 0.0626040598846} Si1 1 0.0 1
14 {} {0.849889517097 0.385261843874 0.444468457672} Si2 2 0.0 1
14 {} {0.0992471256376 0.307524893633 0.192569219166} Si3 3 0.0 1
14 {} {0.0992485171897 0.383568052052 0.317502626297} Si4 4 0.0 1
14 {} {0.859396309032 0.542609105719 0.438507229661} Si5 5 0.0 1
14 {} {0.103113157469 0.537739109071 0.305578462838} Si6 6 0.0 1
14 {} {0.847344201609 0.459018230721 0.0664327087457} Si7 7 0.0 1
14 {} {0.845646900075 0.229859160692 0.442228347376} Si8 8 0.0 1
14 {} {0.0993219084676 0.458682417292 0.192343210776} Si9 9 0.0 1
14 {} {0.0953896693521 0.229099528475 0.313681158226} Si10 10 0.0 1
8 {} {0.353967193606 0.595844354659 0.516416344321} O1 11 0.0 1
14 {} {0.349053788192 0.662668000944 0.517218036996} Si11 12 0.0 1
8 {} {0.112829874549 0.589391013617 0.209353256122} O2 13 0.0 1
1 {} {0.0130596848894 0.594062189061 0.149808236026} H1 14 0.0 1
8 {} {0.334605363118 0.178041011303 0.540481199398} O3 15 0.0 1
1 {} {0.933518493565 0.175230590353 0.601126074124} H2 16 0.0 1
8 {} {0.0842910330162 0.177352646938 0.215940551917} O4 17 0.0 1
1 {} {0.183306176166 0.173837743384 0.155829409367} H3 18 0.0 1
14 {} {0.849824098548 0.30809837661 0.564972363141} Si12 19 0.0 1
14 {} {0.849380341077 0.384525314296 0.939153602071} Si13 20 0.0 1
14 {} {0.0995240038854 0.309287493589 0.694508390495} Si14 21 0.0 1
14 {} {0.100329993948 0.387720438398 0.812983795377} Si15 22 0.0 1
14 {} {0.85111167853 0.537247121994 0.95048545109} Si16 23 0.0 1
14 {} {0.102293778044 0.54271418381 0.822198218084} Si17 24 0.0 1
14 {} {0.850898203996 0.464361487522 0.560219046428} Si18 25 0.0 1
14 {} {0.845655593355 0.229117969455 0.942603529237} Si19 26 0.0 1
14 {} {0.100598054764 0.465792218107 0.690423462432} Si20 27 0.0 1
14 {} {0.0958036252652 0.230265062375 0.814881551959} Si21 28 0.0 1
8 {} {0.363365257845 0.589265109396 0.0464471800931} O5 29 0.0 1
1 {} {0.263278235889 0.593926062801 0.106493496976} H4 30 0.0 1
8 {} {0.113612374228 0.60369596868 0.778898716189} O6 31 0.0 1
1 {} {0.0919485345961 0.62530443114 0.707187592094} H5 32 0.0 1
8 {} {0.33453856105 0.177599250959 0.0410700510168} O7 33 0.0 1
1 {} {0.933581468184 0.174007425987 0.101062959444} H6 34 0.0 1
8 {} {0.0846932622677 0.179661261802 0.713987735671} O8 35 0.0 1
1 {} {0.184229006316 0.175885454652 0.654237677476} H7 36 0.0 1
14 {} {0.349326811922 0.307816016187 0.0627344080661} Si22 37 0.0 1
14 {} {0.349860408346 0.384833031799 0.443430345869} Si23 38 0.0 1
14 {} {0.599380350518 0.308024941616 0.192524261219} Si24 39 0.0 1
14 {} {0.60047346318 0.384006334874 0.318011359314} Si25 40 0.0 1
14 {} {0.352248839874 0.541843217438 0.435295073228} Si26 41 0.0 1
14 {} {0.607213947344 0.54065815125 0.310786891085} Si27 42 0.0 1
14 {} {0.353439474129 0.458946944231 0.0684486309121} Si28 43 0.0 1
14 {} {0.345323866244 0.229539053757 0.442058246851} Si29 44 0.0 1
14 {} {0.60200340776 0.46065212826 0.198486192667} Si30 45 0.0 1
14 {} {0.595583152311 0.229537836838 0.313913999811} Si31 46 0.0 1
8 {} {0.867166786219 0.591773551946 0.536393736094} O9 47 0.0 1
1 {} {0.949803335911 0.621470075587 0.529676673948} H8 48 0.0 1
8 {} {0.614905627182 0.591262155634 0.211542145411} O10 49 0.0 1
1 {} {0.514972398383 0.594984189001 0.151306221933} H9 50 0.0 1
8 {} {0.834371447101 0.178459497988 0.540896281467} O11 51 0.0 1
1 {} {0.433616441445 0.174698124845 0.600746697502} H10 52 0.0 1
8 {} {0.584758155711 0.177872135588 0.215917160218} O12 53 0.0 1
1 {} {0.683694811153 0.174277451445 0.15575236211} H11 54 0.0 1
14 {} {0.348886309355 0.307806934862 0.564751470356} Si32 55 0.0 1
14 {} {0.350952970538 0.384675630836 0.939820557734} Si33 56 0.0 1
14 {} {0.599258511392 0.308554010236 0.693519915402} Si34 57 0.0 1
14 {} {0.600078245738 0.386641660569 0.812154564632} Si35 58 0.0 1
14 {} {0.352823794504 0.537041081656 0.952555938354} Si36 59 0.0 1
14 {} {0.600611589788 0.540543913398 0.821411742551} Si37 60 0.0 1
14 {} {0.351372881688 0.46370511095 0.56122338806} Si38 61 0.0 1
14 {} {0.345789904964 0.229123822102 0.942745663644} Si39 62 0.0 1
14 {} {0.601384039013 0.464827469861 0.691256762602} Si40 63 0.0 1
14 {} {0.595634279721 0.229862530237 0.814644158446} Si41 64 0.0 1
8 {} {0.861654045819 0.589906640878 0.0435512260939} O13 65 0.0 1
1 {} {0.763431551593 0.59417380046 0.105022617876} H12 66 0.0 1
8 {} {0.595982654279 0.595778774338 0.743377621302} O14 67 0.0 1
14 {} {0.596907381807 0.661299454973 0.745336008476} Si42 68 0.0 1
8 {} {0.834591215293 0.17759539547 0.0409317558162} O15 69 0.0 1
1 {} {0.433556118661 0.174131500605 0.101196281394} H13 70 0.0 1
8 {} {0.584472709718 0.179025947957 0.714394277997} O16 71 0.0 1
1 {} {0.683814555279 0.175545493516 0.654379258202} H14 72 0.0 1
7 {} {0.441873110518 0.687350156142 0.651329448772} N 73 0.0 1
1 {} {0.441668810881 0.750738637958 0.649693805374} H16 74 0.0 1
9 {} {0.79414421132 0.679643155 0.720085930396} F4 75 0.0 1
9 {} {0.270962740634 0.679098081568 0.383762877941} F5 76 0.0 1
9 {} {0.544674797685 0.68036604991 0.881202421578} F3 77 0.0 1
9 {} {0.134591957747 0.665114203473 0.580993275169} F1 78 0.0 1
9 {} {0.43512567921 0.789455652613 0.661177799469} F2 79 0.0 1
9 {} {0.566433242638 0.675705044598 0.471908498255} F6 80 0.0 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} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
70 63 0 0
79 11 0 0
45 38 0 0
21 19 0 0
78 73 0 0
3 1 0 0
27 20 0 0
56 54 0 0
37 3 0 0
60 26 0 1
62 24 0 1
17 16 0 0
54 43 0 0
45 43 0 0
27 25 0 0
26 21 0 0
40 10 0 0
44 6 0 1
77 11 0 0
61 36 0 0
38 0 0 0
2 0 0 0
57 19 0 0
13 12 0 0
25 0 0 0
47 46 0 0
75 11 0 0
62 60 0 1
24 1 0 0
18 7 0 0
54 37 0 0
29 28 0 0
57 56 0 0
56 18 0 0
58 28 0 0
42 8 0 0
39 38 0 0
67 66 0 0
66 59 0 0
3 2 0 0
57 55 0 0
19 0 0 0
61 27 0 0
63 25 0 0
49 48 0 0
54 20 0 0
68 33 0 0
44 39 0 0
62 57 0 0
68 25 0 0
8 6 0 0
53 52 0 0
52 45 0 0
45 7 0 0
72 11 0 0
50 7 0 0
72 67 0 0
35 34 0 0
48 41 0 0
11 10 0 0
8 5 0 0
39 1 0 0
61 32 0 0
51 14 0 0
50 15 0 0
21 20 0 0
63 61 0 0
55 42 0 0
38 36 0 0
31 30 0 0
26 24 0 1
65 64 0 0
43 9 0 0
76 67 0 0
18 1 0 0
8 3 0 0
9 7 0 0
55 21 0 0
19 6 0 0
44 42 0 1
36 2 0 0
63 56 0 0
71 70 0 0
16 9 0 0
9 2 0 0
69 32 0 0
39 37 0 0
64 22 0 0
34 27 0 0
20 18 0 0
55 36 0 0
43 14 0 0
46 4 0 0
30 23 0 0
60 37 0 0
12 5 0 0
74 67 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 70 63 {0 0 0} 0
1 11 79 {0 0 0} 0
2 45 38 {0 0 0} 0
3 19 21 {1 0 0} 0
4 73 78 {0 0 0} 0
5 3 1 {-1 0 0} 0
6 20 27 {0 0 0} 0
7 56 54 {0 0 0} 0
8 3 37 {0 0 0} 0
9 26 60 {0 0 0} 0
10 62 24 {0 0 0} 0
11 17 16 {0 0 0} 0
12 54 43 {0 0 0} 0
13 43 45 {0 0 0} 0
14 25 27 {1 0 0} 0
15 26 21 {0 0 0} 0
16 40 10 {0 0 0} 0
17 44 6 {0 0 0} 0
18 11 77 {0 0 0} 0
19 61 36 {0 0 1} 0
20 0 38 {0 0 0} 0
21 0 2 {1 0 0} 0
22 57 19 {0 0 0} 0
23 13 12 {0 0 0} 0
24 25 0 {0 0 1} 0
25 47 46 {0 0 0} 0
26 75 11 {0 0 0} 0
27 62 60 {0 0 0} 0
28 1 24 {0 0 0} 0
29 7 18 {0 0 0} 0
30 37 54 {0 0 0} 0
31 28 29 {0 0 0} 0
32 57 56 {0 0 0} 0
33 18 56 {0 0 0} 0
34 28 58 {0 0 -1} 0
35 8 42 {0 0 0} 0
36 38 39 {0 0 0} 0
37 67 66 {0 0 0} 0
38 59 66 {0 0 0} 0
39 3 2 {0 0 0} 0
40 57 55 {0 0 0} 0
41 0 19 {0 0 -1} 0
42 27 61 {0 0 0} 0
43 63 25 {0 0 0} 0
44 48 49 {0 0 0} 0
45 54 20 {0 0 0} 0
46 33 68 {0 0 0} 0
47 39 44 {0 0 0} 0
48 62 57 {0 0 0} 0
49 25 68 {0 0 1} 0
50 6 8 {1 0 0} 0
51 53 52 {0 0 0} 0
52 45 52 {0 0 0} 0
53 45 7 {0 0 0} 0
54 72 11 {0 0 0} 0
55 50 7 {0 0 0} 0
56 72 67 {0 0 0} 0
57 34 35 {0 0 0} 0
58 41 48 {0 0 0} 0
59 10 11 {0 0 0} 0
60 8 5 {0 0 0} 0
61 1 39 {0 0 0} 0
62 61 32 {0 0 1} 0
63 14 51 {0 0 0} 0
64 50 15 {0 0 0} 0
65 20 21 {0 0 0} 0
66 63 61 {0 0 0} 0
67 55 42 {0 0 1} 0
68 38 36 {0 0 0} 0
69 30 31 {0 0 0} 0
70 26 24 {-1 0 0} 0
71 64 65 {0 0 0} 0
72 9 43 {0 0 0} 0
73 76 67 {0 0 0} 0
74 1 18 {0 0 0} 0
75 8 3 {0 0 0} 0
76 7 9 {1 0 0} 0
77 55 21 {0 0 0} 0
78 19 6 {0 0 1} 0
79 44 42 {0 0 0} 0
80 36 2 {0 0 0} 0
81 56 63 {0 0 0} 0
82 70 71 {0 0 0} 0
83 16 9 {0 0 0} 0
84 2 9 {0 0 0} 0
85 69 32 {0 0 0} 0
86 39 37 {0 0 0} 0
87 22 64 {0 0 1} 0
88 27 34 {0 0 0} 0
89 20 18 {-1 0 0} 0
90 55 36 {0 0 1} 0
91 43 14 {0 0 0} 0
92 46 4 {0 0 0} 0
93 23 30 {0 0 0} 0
94 60 37 {0 0 0} 0
95 12 5 {0 0 0} 0
96 67 74 {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