./iterations/neb0_image07_iter69.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 {} {0.849270680105 0.307612701992 0.063170323509} Si1 1 0.0 1
14 {} {0.849615940243 0.385266235036 0.444973340889} Si2 2 0.0 1
14 {} {0.0993521584613 0.307461619956 0.193310931565} Si3 3 0.0 1
14 {} {0.0996098873981 0.383646459084 0.318651257218} Si4 4 0.0 1
14 {} {0.858039984275 0.540634720911 0.438657790836} Si5 5 0.0 1
14 {} {0.105193165144 0.538134998599 0.30730216704} Si6 6 0.0 1
14 {} {0.85276987335 0.459112591519 0.0642208026316} Si7 7 0.0 1
14 {} {0.845407545306 0.229645576453 0.442258839804} Si8 8 0.0 1
14 {} {0.100617754668 0.458840436195 0.194152515682} Si9 9 0.0 1
14 {} {0.0953224951661 0.228945295591 0.314023580971} Si10 10 0.0 1
8 {} {0.367679796665 0.59656201545 0.512712530682} O1 11 0.0 1
14 {} {0.346715906992 0.662198785925 0.516905842288} Si11 12 0.0 1
8 {} {0.109987320631 0.589885000395 0.210986918717} O2 13 0.0 1
1 {} {0.0104709245695 0.593093740429 0.150221122375} H1 14 0.0 1
8 {} {0.334572124284 0.178587621326 0.540940276211} O3 15 0.0 1
1 {} {0.933491180501 0.17508452142 0.60135010875} H2 16 0.0 1
8 {} {0.084349131656 0.177227314437 0.216138573609} O4 17 0.0 1
1 {} {0.183171401679 0.173713192099 0.155829669018} H3 18 0.0 1
14 {} {0.849498079813 0.3079093556 0.564916707655} Si12 19 0.0 1
14 {} {0.850747504546 0.384141772712 0.938712294487} Si13 20 0.0 1
14 {} {0.0997575585331 0.309076761968 0.694037879906} Si14 21 0.0 1
14 {} {0.10015924743 0.387534698515 0.81145217278} Si15 22 0.0 1
14 {} {0.850928407829 0.53816345812 0.948687980957} Si16 23 0.0 1
14 {} {0.106075162807 0.54247191666 0.827537854214} Si17 24 0.0 1
14 {} {0.850907891933 0.463807103707 0.563307561893} Si18 25 0.0 1
14 {} {0.845471212323 0.228913460452 0.942689587082} Si19 26 0.0 1
14 {} {0.0998888111013 0.466740916232 0.694278599521} Si20 27 0.0 1
14 {} {0.0957051597109 0.230111124524 0.814727421454} Si21 28 0.0 1
8 {} {0.36544829873 0.58861961707 0.0484939293944} O5 29 0.0 1
1 {} {0.263454722909 0.594183292041 0.105780979095} H4 30 0.0 1
8 {} {0.143995814073 0.59958731021 0.762313573288} O6 31 0.0 1
1 {} {0.0487395435342 0.619519698991 0.722452820587} H5 32 0.0 1
8 {} {0.334331569204 0.177237400657 0.0410325430362} O7 33 0.0 1
1 {} {0.933363041419 0.173791396485 0.101077814715} H6 34 0.0 1
8 {} {0.0845838683808 0.17927301466 0.714405784619} O8 35 0.0 1
1 {} {0.183947653592 0.175674209375 0.65441834807} H7 36 0.0 1
14 {} {0.349065911831 0.307387299328 0.063038951117} Si22 37 0.0 1
14 {} {0.34941374364 0.386391424047 0.445003287051} Si23 38 0.0 1
14 {} {0.598903390039 0.307809160062 0.193458252247} Si24 39 0.0 1
14 {} {0.599698157625 0.384063170804 0.31866543655} Si25 40 0.0 1
14 {} {0.358045172822 0.542159613928 0.434787469097} Si26 41 0.0 1
14 {} {0.60959185065 0.538250399156 0.307153764042} Si27 42 0.0 1
14 {} {0.352006794673 0.45789618326 0.0683292058008} Si28 43 0.0 1
14 {} {0.345295014595 0.229954896734 0.442099274602} Si29 44 0.0 1
14 {} {0.604322749945 0.458939475911 0.193008366631} Si30 45 0.0 1
14 {} {0.595340971739 0.229171076533 0.313994342355} Si31 46 0.0 1
8 {} {0.863553625475 0.591628774235 0.533164983649} O9 47 0.0 1
1 {} {0.93434199066 0.622970591237 0.513936157691} H8 48 0.0 1
8 {} {0.61514425921 0.590568031005 0.212551999638} O10 49 0.0 1
1 {} {0.513615931698 0.594078953261 0.153104887849} H9 50 0.0 1
8 {} {0.834393057042 0.178242927892 0.541033071729} O11 51 0.0 1
1 {} {0.433817675868 0.174927988205 0.600938217121} H10 52 0.0 1
8 {} {0.584577680037 0.177483788254 0.215975271043} O12 53 0.0 1
1 {} {0.683435547232 0.174002976469 0.155664990956} H11 54 0.0 1
14 {} {0.348944524139 0.308555474344 0.563962042472} Si32 55 0.0 1
14 {} {0.349337785601 0.383956280492 0.939343383605} Si33 56 0.0 1
14 {} {0.598750322625 0.308253387802 0.693439330795} Si34 57 0.0 1
14 {} {0.599704166856 0.386175768632 0.812553877734} Si35 58 0.0 1
14 {} {0.352824814452 0.536158281319 0.954051597159} Si36 59 0.0 1
14 {} {0.598699954757 0.539962459093 0.824078835458} Si37 60 0.0 1
14 {} {0.34914772178 0.465152255179 0.563446505457} Si38 61 0.0 1
14 {} {0.345485791596 0.228809860459 0.942805315967} Si39 62 0.0 1
14 {} {0.599749869552 0.464493790252 0.692581678413} Si40 63 0.0 1
14 {} {0.59530906065 0.229551747729 0.814623843816} Si41 64 0.0 1
8 {} {0.860294711602 0.590190593418 0.0447789426507} O13 65 0.0 1
1 {} {0.760537884581 0.594435308623 0.105170230734} H12 66 0.0 1
8 {} {0.596590247299 0.595476676675 0.745484393731} O14 67 0.0 1
14 {} {0.594649099257 0.660163236111 0.74424961778} Si42 68 0.0 1
8 {} {0.8344936923 0.177273748374 0.0408046051587} O15 69 0.0 1
1 {} {0.433277096215 0.173845404906 0.101280394967} H13 70 0.0 1
8 {} {0.584651184755 0.178587427289 0.714649169368} O16 71 0.0 1
1 {} {0.683864684953 0.175224960826 0.654443551431} H14 72 0.0 1
7 {} {0.441742311185 0.687336002678 0.649683575749} N 73 0.0 1
1 {} {0.430772208325 0.756421881341 0.661510181795} H16 74 0.0 1
9 {} {0.78943518829 0.678630160223 0.714497458607} F4 75 0.0 1
9 {} {0.304498827958 0.681156091022 0.378578374981} F5 76 0.0 1
9 {} {0.544912555472 0.680595059099 0.878745420227} F3 77 0.0 1
9 {} {0.138355919297 0.666913141048 0.562575859583} F1 78 0.0 1
9 {} {0.42810656593 0.794413410732 0.666040911564} F2 79 0.0 1
9 {} {0.57470215736 0.684365841441 0.4888338232} 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