iterations/neb0_image07_iter63.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849233224536 0.307543148371 0.0630792126402} Si1 1 0.0 1
14 {} {0.849655369525 0.385243061851 0.444891614076} Si2 2 0.0 1
14 {} {0.0993080071171 0.307400346456 0.193142882187} Si3 3 0.0 1
14 {} {0.0996368444433 0.383593258281 0.318335365931} Si4 4 0.0 1
14 {} {0.857884604481 0.54077273459 0.43813486506} Si5 5 0.0 1
14 {} {0.104496223864 0.538191820143 0.307468758516} Si6 6 0.0 1
14 {} {0.852146366023 0.459001361816 0.0648323336943} Si7 7 0.0 1
14 {} {0.845394681977 0.229658719558 0.442254641259} Si8 8 0.0 1
14 {} {0.100592233125 0.458946767518 0.194305731338} Si9 9 0.0 1
14 {} {0.0952917892087 0.228921865876 0.3139774648} Si10 10 0.0 1
8 {} {0.368169762279 0.596330055475 0.514310236131} O1 11 0.0 1
14 {} {0.345161237561 0.661788535777 0.517081886818} Si11 12 0.0 1
8 {} {0.110671276961 0.589848248782 0.210817412067} O2 13 0.0 1
1 {} {0.0108724403209 0.593090120773 0.150210727746} H1 14 0.0 1
8 {} {0.334591605947 0.178438206818 0.540829441794} O3 15 0.0 1
1 {} {0.93345544713 0.175102887638 0.601323485365} H2 16 0.0 1
8 {} {0.0842924500582 0.177186911686 0.216100543055} O4 17 0.0 1
1 {} {0.183148397699 0.173714843286 0.155801069564} H3 18 0.0 1
14 {} {0.849451077649 0.307906099877 0.564868497792} Si12 19 0.0 1
14 {} {0.850482862272 0.384126157046 0.93891383148} Si13 20 0.0 1
14 {} {0.099675746465 0.309059038168 0.694137407614} Si14 21 0.0 1
14 {} {0.100218756167 0.387609891606 0.811576262422} Si15 22 0.0 1
14 {} {0.850394516282 0.537914840316 0.948878245501} Si16 23 0.0 1
14 {} {0.104555536032 0.542569968017 0.827354336442} Si17 24 0.0 1
14 {} {0.851002043428 0.463886054504 0.562968942376} Si18 25 0.0 1
14 {} {0.84543658448 0.228897296058 0.942663149873} Si19 26 0.0 1
14 {} {0.100074320316 0.466825288327 0.693639987841} Si20 27 0.0 1
14 {} {0.0956730619049 0.230068677628 0.814776880923} Si21 28 0.0 1
8 {} {0.365110311643 0.588640418128 0.0477906657439} O5 29 0.0 1
1 {} {0.263547521919 0.594086981049 0.105657262149} H4 30 0.0 1
8 {} {0.143579362688 0.600990523197 0.764989298223} O6 31 0.0 1
1 {} {0.053264571627 0.619829846678 0.720280034705} H5 32 0.0 1
8 {} {0.334330581372 0.177259544562 0.0410177647091} O7 33 0.0 1
1 {} {0.933366036684 0.173811571368 0.1010817885} H6 34 0.0 1
8 {} {0.084555079579 0.179244641355 0.714353618023} O8 35 0.0 1
1 {} {0.183937163932 0.175657111646 0.654381118947} H7 36 0.0 1
14 {} {0.34902899149 0.307428213767 0.0629482819218} Si22 37 0.0 1
14 {} {0.34927425641 0.38644386281 0.445166667244} Si23 38 0.0 1
14 {} {0.598878976896 0.307727543325 0.193230328849} Si24 39 0.0 1
14 {} {0.599509696428 0.383985210788 0.318521312503} Si25 40 0.0 1
14 {} {0.357824467993 0.541826814083 0.433708334626} Si26 41 0.0 1
14 {} {0.609614250765 0.538374126223 0.307299373265} Si27 42 0.0 1
14 {} {0.351724900613 0.458116671782 0.0680797855623} Si28 43 0.0 1
14 {} {0.345295229949 0.22986415639 0.442087312248} Si29 44 0.0 1
14 {} {0.603600828472 0.459098465625 0.193490783364} Si30 45 0.0 1
14 {} {0.595344982065 0.229161171581 0.313989875112} Si31 46 0.0 1
8 {} {0.863161318684 0.591816213878 0.533310131838} O9 47 0.0 1
1 {} {0.936431327403 0.622616242488 0.515624584512} H8 48 0.0 1
8 {} {0.615094794566 0.590730329658 0.212485127336} O10 49 0.0 1
1 {} {0.513492260315 0.594104862293 0.153027656537} H9 50 0.0 1
8 {} {0.834346606048 0.178242169981 0.541011470415} O11 51 0.0 1
1 {} {0.433752144989 0.174858785156 0.600929082589} H10 52 0.0 1
8 {} {0.584548920924 0.17747883759 0.215941573048} O12 53 0.0 1
1 {} {0.683452112989 0.174028527476 0.155659158882} H11 54 0.0 1
14 {} {0.348925747611 0.308523008382 0.563959605062} Si32 55 0.0 1
14 {} {0.349487103439 0.384035888178 0.939554356335} Si33 56 0.0 1
14 {} {0.598774064232 0.308248460013 0.693530656922} Si34 57 0.0 1
14 {} {0.599548000914 0.386227729388 0.812385914545} Si35 58 0.0 1
14 {} {0.351542847962 0.536203370086 0.953433468531} Si36 59 0.0 1
14 {} {0.598167571118 0.539669508492 0.824416146469} Si37 60 0.0 1
14 {} {0.34932475137 0.465150606776 0.56312587886} Si38 61 0.0 1
14 {} {0.345501285547 0.22885045532 0.942803818827} Si39 62 0.0 1
14 {} {0.599787707868 0.464496570925 0.692197434971} Si40 63 0.0 1
14 {} {0.595322734405 0.229565182449 0.8146294305} Si41 64 0.0 1
8 {} {0.860544266459 0.590016072399 0.0446291862366} O13 65 0.0 1
1 {} {0.760841982226 0.5943866327 0.105048053603} H12 66 0.0 1
8 {} {0.596986654181 0.595264012472 0.745325444262} O14 67 0.0 1
14 {} {0.596062083951 0.659969484982 0.744618253376} Si42 68 0.0 1
8 {} {0.834447393998 0.177274262448 0.0408369337252} O15 69 0.0 1
1 {} {0.433274699366 0.173873765802 0.101269208339} H13 70 0.0 1
8 {} {0.584578779088 0.178607224672 0.71461905739} O16 71 0.0 1
1 {} {0.683811012169 0.175258515033 0.654425034904} H14 72 0.0 1
7 {} {0.443191051597 0.687482494443 0.649102998704} N 73 0.0 1
1 {} {0.43198838943 0.755364764918 0.660752506343} H16 74 0.0 1
9 {} {0.790745247534 0.678882176387 0.714833773239} F4 75 0.0 1
9 {} {0.301967126975 0.680801025502 0.378522004275} F5 76 0.0 1
9 {} {0.545473656649 0.680512148516 0.879048436389} F3 77 0.0 1
9 {} {0.138509761655 0.667015043777 0.564399057966} F1 78 0.0 1
9 {} {0.429601714649 0.793720255198 0.664724959869} F2 79 0.0 1
9 {} {0.570603905389 0.685976607929 0.489322071883} 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
58 42 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 2
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
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 42 58 {0 0 -1} 0
6 3 1 {-1 0 0} 0
7 20 27 {0 0 0} 0
8 56 54 {0 0 0} 0
9 3 37 {0 0 0} 0
10 26 60 {0 0 0} 0
11 62 24 {0 0 0} 0
12 17 16 {0 0 0} 0
13 54 43 {0 0 0} 0
14 43 45 {0 0 0} 0
15 25 27 {1 0 0} 0
16 26 21 {0 0 0} 0
17 40 10 {0 0 0} 0
18 44 6 {0 0 0} 0
19 11 77 {0 0 0} 0
20 61 36 {0 0 1} 0
21 0 38 {0 0 0} 0
22 0 2 {1 0 0} 0
23 57 19 {0 0 0} 0
24 13 12 {0 0 0} 0
25 25 0 {0 0 1} 0
26 47 46 {0 0 0} 0
27 75 11 {0 0 0} 0
28 62 60 {0 0 0} 0
29 1 24 {0 0 0} 0
30 7 18 {0 0 0} 0
31 37 54 {0 0 0} 0
32 28 29 {0 0 0} 0
33 57 56 {0 0 0} 0
34 18 56 {0 0 0} 0
35 28 58 {0 0 -1} 0
36 8 42 {0 0 0} 0
37 38 39 {0 0 0} 0
38 67 66 {0 0 0} 0
39 59 66 {0 0 0} 0
40 3 2 {0 0 0} 0
41 57 55 {0 0 0} 0
42 0 19 {0 0 -1} 0
43 27 61 {0 0 0} 0
44 63 25 {0 0 0} 0
45 48 49 {0 0 0} 0
46 54 20 {0 0 0} 0
47 68 33 {0 0 0} 0
48 39 44 {0 0 0} 0
49 62 57 {0 0 0} 0
50 25 68 {0 0 1} 0
51 6 8 {1 0 0} 0
52 53 52 {0 0 0} 0
53 45 52 {0 0 0} 0
54 45 7 {0 0 0} 0
55 72 11 {0 0 0} 0
56 50 7 {0 0 0} 0
57 72 67 {0 0 0} 0
58 34 35 {0 0 0} 0
59 41 48 {0 0 0} 0
60 10 11 {0 0 0} 0
61 8 5 {0 0 0} 0
62 1 39 {0 0 0} 0
63 61 32 {0 0 1} 0
64 14 51 {0 0 0} 0
65 50 15 {0 0 0} 0
66 20 21 {0 0 0} 0
67 63 61 {0 0 0} 0
68 55 42 {0 0 1} 0
69 38 36 {0 0 0} 0
70 30 31 {0 0 0} 0
71 26 24 {-1 0 0} 0
72 64 65 {0 0 0} 0
73 9 43 {0 0 0} 0
74 76 67 {0 0 0} 0
75 1 18 {0 0 0} 0
76 8 3 {0 0 0} 0
77 7 9 {1 0 0} 0
78 55 21 {0 0 0} 0
79 19 6 {0 0 1} 0
80 44 42 {0 0 0} 0
81 36 2 {0 0 0} 0
82 56 63 {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