./final.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title Si (1 1 0) surface_2x1x2
@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 {} {0.849878293368 0.306124498777 0.0610423254803} Si1 1 0.0 1
14 {} {0.850674270179 0.383274042791 0.443129181812} Si2 2 0.0 1
14 {} {0.0998273187464 0.305739679215 0.191183620027} Si3 3 0.0 1
14 {} {0.100102965835 0.381587861757 0.316526121631} Si4 4 0.0 1
14 {} {0.861596644851 0.541505736502 0.440016792029} Si5 5 0.0 1
14 {} {0.102970644768 0.535690528631 0.302590273302} Si6 6 0.0 1
14 {} {0.846351591174 0.45729657282 0.0660099097556} Si7 7 0.0 1
14 {} {0.846293261284 0.228185520061 0.4413105334} Si8 8 0.0 1
14 {} {0.0993269087506 0.456592055773 0.190660773397} Si9 9 0.0 1
14 {} {0.0959723588667 0.227359304405 0.312491758202} Si10 10 0.0 1
8 {} {0.310194077329 0.585915714995 0.532404709798} O1 11 0.0 1
14 {} {0.348226637094 0.652454107549 0.517294309872} Si11 12 0.0 1
8 {} {0.11343007634 0.587530091347 0.206599195202} O2 13 0.0 1
1 {} {0.013415636055 0.592490857531 0.146898800538} H1 14 0.0 1
8 {} {0.335134127352 0.176015185531 0.538981125558} O3 15 0.0 1
1 {} {0.933929349008 0.173353301129 0.599731903775} H2 16 0.0 1
8 {} {0.0848315666929 0.175570750435 0.214933137642} O4 17 0.0 1
1 {} {0.18378390966 0.172017402311 0.154798224563} H3 18 0.0 1
14 {} {0.850809718115 0.306386331844 0.564253679677} Si12 19 0.0 1
14 {} {0.849596171479 0.382973141316 0.937896881363} Si13 20 0.0 1
14 {} {0.100259715086 0.307976577899 0.694246350737} Si14 21 0.0 1
14 {} {0.101142117543 0.386826755749 0.81238413544} Si15 22 0.0 1
14 {} {0.853513461491 0.535786616511 0.950108291889} Si16 23 0.0 1
14 {} {0.105509357249 0.541597118495 0.81881692192} Si17 24 0.0 1
14 {} {0.851990614356 0.462436059519 0.558615254047} Si18 25 0.0 1
14 {} {0.846258068912 0.227414984153 0.941431054059} Si19 26 0.0 1
14 {} {0.10195537656 0.464910099714 0.688866576146} Si20 27 0.0 1
14 {} {0.096514353799 0.228742716565 0.813886168803} Si21 28 0.0 1
8 {} {0.364126436206 0.587671946687 0.0458398163326} O5 29 0.0 1
1 {} {0.263868218135 0.592225185981 0.106266412201} H4 30 0.0 1
8 {} {0.109887031991 0.602913073837 0.781950870426} O6 31 0.0 1
1 {} {0.120542655726 0.625105865633 0.704393382088} H5 32 0.0 1
8 {} {0.335240370261 0.175991244432 0.0400199970957} O7 33 0.0 1
1 {} {0.934141581289 0.172254145241 0.0999183650596} H6 34 0.0 1
8 {} {0.0854277587291 0.178289063927 0.712658009023} O8 35 0.0 1
1 {} {0.184917379284 0.174338440156 0.652905187099} H7 36 0.0 1
14 {} {0.350064105489 0.306180041006 0.0612409519412} Si22 37 0.0 1
14 {} {0.350755376295 0.382436934742 0.442269965343} Si23 38 0.0 1
14 {} {0.600085877239 0.306461316934 0.191304314282} Si24 39 0.0 1
14 {} {0.601182399551 0.382462756384 0.316801319936} Si25 40 0.0 1
14 {} {0.348052150869 0.538094087542 0.436036350423} Si26 41 0.0 1
14 {} {0.60626152684 0.542515167622 0.314294339143} Si27 42 0.0 1
14 {} {0.355657534681 0.456994939296 0.068740965359} Si28 43 0.0 1
14 {} {0.345706311098 0.227722055711 0.441180105468} Si29 44 0.0 1
14 {} {0.602827549659 0.460550397586 0.201203614404} Si30 45 0.0 1
14 {} {0.596033606754 0.228048652817 0.312861303892} Si31 46 0.0 1
8 {} {0.87957746133 0.588148837331 0.543186521864} O9 47 0.0 1
1 {} {0.956462165541 0.619432694417 0.538760384994} H8 48 0.0 1
8 {} {0.619057121185 0.589389980334 0.206241658681} O10 49 0.0 1
1 {} {0.516068008125 0.594160047144 0.14917867019} H9 50 0.0 1
8 {} {0.834805210742 0.176632702736 0.539532976117} O11 51 0.0 1
1 {} {0.434014574217 0.172663523862 0.599308352992} H10 52 0.0 1
8 {} {0.585341401127 0.176379395077 0.214915827387} O12 53 0.0 1
1 {} {0.684352385313 0.172695377645 0.154857703274} H11 54 0.0 1
14 {} {0.349287782406 0.305808179427 0.563921414638} Si32 55 0.0 1
14 {} {0.352236178977 0.383158076592 0.938650125665} Si33 56 0.0 1
14 {} {0.599860122975 0.30689140503 0.692564763721} Si34 57 0.0 1
14 {} {0.600774737665 0.385089327625 0.810696739933} Si35 58 0.0 1
14 {} {0.355705555728 0.535189495455 0.953342108903} Si36 59 0.0 1
14 {} {0.601549439322 0.54004902575 0.816349233503} Si37 60 0.0 1
14 {} {0.351793314158 0.460887078069 0.558924398823} Si38 61 0.0 1
14 {} {0.346509980941 0.227471050616 0.941652475608} Si39 62 0.0 1
14 {} {0.60190199474 0.463187474766 0.688949533443} Si40 63 0.0 1
14 {} {0.596309999141 0.228168372985 0.813517204854} Si41 64 0.0 1
8 {} {0.862085812527 0.588343413261 0.0424517778405} O13 65 0.0 1
1 {} {0.763444695436 0.592371419753 0.104946919306} H12 66 0.0 1
8 {} {0.596328331431 0.595466402825 0.741866722305} O14 67 0.0 1
14 {} {0.589959692951 0.661421223846 0.739695869894} Si42 68 0.0 1
8 {} {0.835166549638 0.175943000439 0.0398172664864} O15 69 0.0 1
1 {} {0.434238929742 0.172458525914 0.100146037009} H13 70 0.0 1
8 {} {0.585048833783 0.17740730273 0.713163152026} O16 71 0.0 1
1 {} {0.684340106762 0.173838310965 0.653126620015} H14 72 0.0 1
7 {} {0.453591605922 0.685542348345 0.632998124554} N 73 0.0 1
1 {} {0.439474886384 0.75183114838 0.645755452706} H16 74 0.0 1
9 {} {0.787236936157 0.679952709456 0.72121091771} F4 75 0.0 1
9 {} {0.262088963139 0.680553257242 0.39822922777} F5 76 0.0 1
9 {} {0.536890227266 0.677882735295 0.877201736661} F3 77 0.0 1
9 {} {0.140553461179 0.65962928367 0.592952923581} F1 78 0.0 1
9 {} {0.438656401423 0.789726817444 0.66126300635} F2 79 0.0 1
9 {} {0.536443360591 0.638767016715 0.437631041618} 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
2 0 0 0
19 0 0 0
25 0 0 0
38 0 0 0
3 1 0 0
18 1 0 0
24 1 0 0
39 1 0 0
3 2 0 0
9 2 0 0
36 2 0 0
8 3 0 0
37 3 0 0
5 4 0 0
24 4 0 0
41 4 0 0
46 4 0 0
8 5 0 0
12 5 0 0
40 5 0 0
8 6 0 0
19 6 0 0
22 6 0 0
44 6 0 0
9 7 0 0
18 7 0 0
45 7 0 0
50 7 0 0
42 8 0 0
16 9 0 0
43 9 0 0
11 10 0 0
40 10 0 0
72 11 0 0
75 11 0 0
77 11 0 0
79 11 0 0
13 12 0 0
43 14 0 0
51 14 0 0
50 15 0 0
17 16 0 0
20 18 0 0
56 18 0 0
21 19 0 0
57 19 0 0
21 20 0 0
27 20 0 0
54 20 0 0
26 21 0 0
55 21 0 0
23 22 0 0
59 22 0 0
64 22 0 0
26 23 0 0
30 23 0 0
58 23 0 0
26 24 0 0
62 24 0 0
27 25 0 0
63 25 0 0
68 25 0 0
60 26 0 0
34 27 0 0
61 27 0 0
29 28 0 0
58 28 0 0
31 30 0 0
61 32 0 0
69 32 0 0
68 33 0 0
35 34 0 0
38 36 0 0
55 36 0 0
61 36 0 0
39 37 0 0
54 37 0 0
60 37 0 0
39 38 0 0
45 38 0 0
44 39 0 0
41 40 0 0
60 40 0 0
44 41 0 0
48 41 0 0
44 42 0 0
55 42 0 0
58 42 0 0
45 43 0 0
54 43 0 0
52 45 0 0
47 46 0 0
49 48 0 0
53 52 0 0
56 54 0 0
57 55 0 0
57 56 0 0
63 56 0 0
62 57 0 0
59 58 0 0
62 59 0 0
66 59 0 0
62 60 0 0
63 61 0 0
70 63 0 0
65 64 0 0
67 66 0 0
72 67 0 0
74 67 0 0
76 67 0 0
71 70 0 0
78 73 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 0 2 {1 0 0} 0
1 19 0 {0 0 1} 0
2 25 0 {0 0 1} 0
3 38 0 {0 0 0} 0
4 1 3 {1 0 0} 0
5 18 1 {0 0 0} 0
6 24 1 {0 0 0} 0
7 39 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 9 2 {0 0 0} 0
10 36 2 {0 0 0} 0
11 8 3 {0 0 0} 0
12 37 3 {0 0 0} 0
13 4 5 {1 0 0} 0
14 24 4 {0 0 0} 0
15 41 4 {0 0 0} 0
16 46 4 {0 0 0} 0
17 8 5 {0 0 0} 0
18 12 5 {0 0 0} 0
19 40 5 {0 0 0} 0
20 6 8 {1 0 0} 0
21 19 6 {0 0 1} 0
22 22 6 {0 0 1} 0
23 44 6 {0 0 0} 0
24 7 9 {1 0 0} 0
25 18 7 {0 0 0} 0
26 45 7 {0 0 0} 0
27 50 7 {0 0 0} 0
28 42 8 {0 0 0} 0
29 16 9 {0 0 0} 0
30 43 9 {0 0 0} 0
31 11 10 {0 0 0} 0
32 40 10 {0 0 0} 0
33 72 11 {0 0 0} 0
34 75 11 {0 0 0} 0
35 77 11 {0 0 0} 0
36 79 11 {0 0 0} 0
37 13 12 {0 0 0} 0
38 43 14 {0 0 0} 0
39 51 14 {0 0 0} 0
40 50 15 {0 0 0} 0
41 17 16 {0 0 0} 0
42 18 20 {1 0 0} 0
43 56 18 {0 0 0} 0
44 19 21 {1 0 0} 0
45 57 19 {0 0 0} 0
46 21 20 {0 0 0} 0
47 27 20 {0 0 0} 0
48 54 20 {0 0 0} 0
49 26 21 {0 0 0} 0
50 55 21 {0 0 0} 0
51 22 23 {1 0 0} 0
52 59 22 {0 0 0} 0
53 22 64 {0 0 1} 0
54 26 23 {0 0 0} 0
55 30 23 {0 0 0} 0
56 58 23 {0 0 0} 0
57 24 26 {1 0 0} 0
58 62 24 {0 0 0} 0
59 25 27 {1 0 0} 0
60 63 25 {0 0 0} 0
61 25 68 {0 0 1} 0
62 60 26 {0 0 0} 0
63 34 27 {0 0 0} 0
64 61 27 {0 0 0} 0
65 29 28 {0 0 0} 0
66 58 28 {0 0 1} 0
67 31 30 {0 0 0} 0
68 61 32 {0 0 1} 0
69 69 32 {0 0 0} 0
70 68 33 {0 0 0} 0
71 35 34 {0 0 0} 0
72 38 36 {0 0 0} 0
73 55 36 {0 0 1} 0
74 61 36 {0 0 1} 0
75 39 37 {0 0 0} 0
76 54 37 {0 0 0} 0
77 60 37 {0 0 0} 0
78 39 38 {0 0 0} 0
79 45 38 {0 0 0} 0
80 44 39 {0 0 0} 0
81 41 40 {0 0 0} 0
82 60 40 {0 0 0} 0
83 44 41 {0 0 0} 0
84 48 41 {0 0 0} 0
85 44 42 {0 0 0} 0
86 55 42 {0 0 1} 0
87 58 42 {0 0 1} 0
88 45 43 {0 0 0} 0
89 54 43 {0 0 0} 0
90 52 45 {0 0 0} 0
91 47 46 {0 0 0} 0
92 49 48 {0 0 0} 0
93 53 52 {0 0 0} 0
94 56 54 {0 0 0} 0
95 57 55 {0 0 0} 0
96 57 56 {0 0 0} 0
97 63 56 {0 0 0} 0
98 62 57 {0 0 0} 0
99 59 58 {0 0 0} 0
100 62 59 {0 0 0} 0
101 66 59 {0 0 0} 0
102 62 60 {0 0 0} 0
103 63 61 {0 0 0} 0
104 70 63 {0 0 0} 0
105 65 64 {0 0 0} 0
106 67 66 {0 0 0} 0
107 72 67 {0 0 0} 0
108 74 67 {0 0 0} 0
109 76 67 {0 0 0} 0
110 71 70 {0 0 0} 0
111 78 73 {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