./iterations/neb0_image04_iter12.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848453801874 0.307184645767 0.062937370663} Si1 1 0.0 1
14 {} {0.848903761978 0.385167266107 0.44458688155} Si2 2 0.0 1
14 {} {0.0983364715991 0.307071115465 0.192932761797} Si3 3 0.0 1
14 {} {0.0986304036995 0.383190198759 0.317821394362} Si4 4 0.0 1
14 {} {0.856545928773 0.541317927802 0.435966336737} Si5 5 0.0 1
14 {} {0.103134309596 0.537324144996 0.307042072999} Si6 6 0.0 1
14 {} {0.84812280096 0.458446986163 0.065744754283} Si7 7 0.0 1
14 {} {0.84483306584 0.229325334291 0.442124531669} Si8 8 0.0 1
14 {} {0.0991452495033 0.458330318069 0.192641545117} Si9 9 0.0 1
14 {} {0.0947624149238 0.228615466329 0.313978056328} Si10 10 0.0 1
8 {} {0.349815296866 0.592309134069 0.522491895462} O1 11 0.0 1
14 {} {0.339206204076 0.657589781364 0.524324114026} Si11 12 0.0 1
8 {} {0.112240515021 0.589536865132 0.211211126499} O2 13 0.0 1
1 {} {0.0122751503032 0.59361858651 0.151064909014} H1 14 0.0 1
8 {} {0.333886939473 0.177848553171 0.541087653728} O3 15 0.0 1
1 {} {0.932996364688 0.174827136331 0.601599906633} H2 16 0.0 1
8 {} {0.0836873649052 0.17698559427 0.216004145791} O4 17 0.0 1
1 {} {0.182659189301 0.173413233216 0.155869302854} H3 18 0.0 1
14 {} {0.848684139992 0.307725472576 0.56450742735} Si12 19 0.0 1
14 {} {0.849188499312 0.383749392908 0.939024622831} Si13 20 0.0 1
14 {} {0.0985499777672 0.308282773464 0.693900893483} Si14 21 0.0 1
14 {} {0.0996120502859 0.386505220836 0.812391416345} Si15 22 0.0 1
14 {} {0.850463021005 0.536904707426 0.949831977354} Si16 23 0.0 1
14 {} {0.0986622345666 0.538556638006 0.825908737014} Si17 24 0.0 1
14 {} {0.8504060733 0.464053380634 0.561776747074} Si18 25 0.0 1
14 {} {0.844877889786 0.228556310529 0.942707470616} Si19 26 0.0 1
14 {} {0.0995883070897 0.464808430911 0.691932684845} Si20 27 0.0 1
14 {} {0.0949174659741 0.229505323909 0.814920141256} Si21 28 0.0 1
8 {} {0.361850114858 0.588966417743 0.0462801568654} O5 29 0.0 1
1 {} {0.262005760282 0.593574687598 0.10645750572} H4 30 0.0 1
8 {} {0.119062913743 0.599991889793 0.755968952083} O6 31 0.0 1
1 {} {0.0452244711568 0.62609758892 0.72420850786} H5 32 0.0 1
8 {} {0.333789870717 0.17703663782 0.0410933040878} O7 33 0.0 1
1 {} {0.932827709295 0.173534962871 0.101272760591} H6 34 0.0 1
8 {} {0.0839979133319 0.178748364138 0.714532825251} O8 35 0.0 1
1 {} {0.183369692447 0.175148756233 0.654585942954} H7 36 0.0 1
14 {} {0.348354375736 0.307174185251 0.0630290624285} Si22 37 0.0 1
14 {} {0.349211006331 0.384727090913 0.444007907451} Si23 38 0.0 1
14 {} {0.598441103037 0.30723041629 0.192816631837} Si24 39 0.0 1
14 {} {0.599336842282 0.383392978495 0.317706799785} Si25 40 0.0 1
14 {} {0.353004356254 0.538891375105 0.433163432526} Si26 41 0.0 1
14 {} {0.605957444138 0.539042161119 0.309705997805} Si27 42 0.0 1
14 {} {0.350990235636 0.458303506808 0.066914267171} Si28 43 0.0 1
14 {} {0.344813180256 0.229090932637 0.442027127125} Si29 44 0.0 1
14 {} {0.600515293766 0.459408474569 0.19569895037} Si30 45 0.0 1
14 {} {0.594859591461 0.22873227032 0.313914062631} Si31 46 0.0 1
8 {} {0.853754453996 0.594247218872 0.526739415779} O9 47 0.0 1
1 {} {0.945577737625 0.62130736191 0.525002074193} H8 48 0.0 1
8 {} {0.615203036763 0.589789257371 0.209713411163} O10 49 0.0 1
1 {} {0.513493748387 0.593966489862 0.150735592845} H9 50 0.0 1
8 {} {0.833786801492 0.178163636794 0.541417939059} O11 51 0.0 1
1 {} {0.432948722327 0.1744820938 0.601341930223} H10 52 0.0 1
8 {} {0.583993513623 0.177122210007 0.215876161854} O12 53 0.0 1
1 {} {0.682898864231 0.173558561827 0.155664553146} H11 54 0.0 1
14 {} {0.348284703795 0.30745482758 0.564454729045} Si32 55 0.0 1
14 {} {0.349684441762 0.383779945062 0.939387295902} Si33 56 0.0 1
14 {} {0.598457820744 0.307931280589 0.693422947667} Si34 57 0.0 1
14 {} {0.599379841193 0.385855675236 0.812238812708} Si35 58 0.0 1
14 {} {0.350056171868 0.536673364184 0.951327015189} Si36 59 0.0 1
14 {} {0.598388008778 0.539947525128 0.822612000934} Si37 60 0.0 1
14 {} {0.35008328479 0.463136026507 0.562540968088} Si38 61 0.0 1
14 {} {0.344844576868 0.22855132113 0.942811559117} Si39 62 0.0 1
14 {} {0.600322648811 0.464175460605 0.691836590963} Si40 63 0.0 1
14 {} {0.594806664973 0.229317880099 0.814897655046} Si41 64 0.0 1
8 {} {0.862157135542 0.589512674179 0.0440217023339} O13 65 0.0 1
1 {} {0.762609252954 0.593580849836 0.104969616486} H12 66 0.0 1
8 {} {0.592743509319 0.59530608242 0.742519373725} O14 67 0.0 1
14 {} {0.602126671935 0.659983988362 0.741969119243} Si42 68 0.0 1
8 {} {0.83394243032 0.177055649044 0.0410248644545} O15 69 0.0 1
1 {} {0.432796182223 0.173502685166 0.101215037132} H13 70 0.0 1
8 {} {0.58382111151 0.178481835505 0.71473199741} O16 71 0.0 1
1 {} {0.683129837037 0.175042325836 0.654660336008} H14 72 0.0 1
7 {} {0.464023294811 0.686643527767 0.635978795052} N 73 0.0 1
1 {} {0.448387768838 0.738784166537 0.64458248253} H16 74 0.0 1
9 {} {0.802380559218 0.675415280794 0.721109132829} F4 75 0.0 1
9 {} {0.352336253875 0.680476756792 0.386281223532} F5 76 0.0 1
9 {} {0.553006720667 0.680681104055 0.876191839549} F3 77 0.0 1
9 {} {0.138015834491 0.667608022582 0.557604245551} F1 78 0.0 1
9 {} {0.427932753095 0.787921248011 0.666027916589} F2 79 0.0 1
9 {} {0.570471556441 0.745135342257 0.519627915257} 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
45 38 0 0
21 19 0 0
58 42 0 0
3 1 0 0
27 20 0 0
22 6 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 0
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 0
36 2 0 0
63 56 0 0
44 41 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 45 38 {0 0 0} 0
2 19 21 {1 0 0} 0
3 42 58 {0 0 -1} 0
4 3 1 {-1 0 0} 0
5 20 27 {0 0 0} 0
6 22 6 {0 0 1} 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 68 33 {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 41 44 {0 0 0} 0
83 70 71 {0 0 0} 0
84 16 9 {0 0 0} 0
85 2 9 {0 0 0} 0
86 69 32 {0 0 0} 0
87 39 37 {0 0 0} 0
88 22 64 {0 0 1} 0
89 27 34 {0 0 0} 0
90 20 18 {-1 0 0} 0
91 55 36 {0 0 1} 0
92 43 14 {0 0 0} 0
93 46 4 {0 0 0} 0
94 23 30 {0 0 0} 0
95 60 37 {0 0 0} 0
96 12 5 {0 0 0} 0
97 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