iterations/neb0_image03_iter12.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848290682248 0.307046025294 0.0629984467192} Si1 1 0.0 1
14 {} {0.848700463378 0.3851258624 0.444621160881} Si2 2 0.0 1
14 {} {0.0981664549807 0.306974776129 0.193070649127} Si3 3 0.0 1
14 {} {0.0985026462752 0.383119788732 0.317891607024} Si4 4 0.0 1
14 {} {0.855860852775 0.541179813842 0.43583800682} Si5 5 0.0 1
14 {} {0.103265928062 0.537263903734 0.307254518398} Si6 6 0.0 1
14 {} {0.848449458801 0.458293366994 0.0655177840643} Si7 7 0.0 1
14 {} {0.84467446831 0.229194509683 0.442155073547} Si8 8 0.0 1
14 {} {0.0990882864983 0.458271102639 0.192844203238} Si9 9 0.0 1
14 {} {0.0946115659126 0.228514625365 0.313980246149} Si10 10 0.0 1
8 {} {0.352771360872 0.592447876542 0.521421330574} O1 11 0.0 1
14 {} {0.343046758121 0.657969167366 0.525849752938} Si11 12 0.0 1
8 {} {0.11203062822 0.589487379999 0.21159886104} O2 13 0.0 1
1 {} {0.0121662941209 0.593501637374 0.151457590306} H1 14 0.0 1
8 {} {0.333737580711 0.177783522129 0.541219166241} O3 15 0.0 1
1 {} {0.932886076153 0.174745404044 0.601713818252} H2 16 0.0 1
8 {} {0.0835542565527 0.176875127433 0.216020071191} O4 17 0.0 1
1 {} {0.18252492232 0.17332274897 0.155875305548} H3 18 0.0 1
14 {} {0.848418687255 0.307617737376 0.564368522999} Si12 19 0.0 1
14 {} {0.849140011653 0.383558220083 0.939008284367} Si13 20 0.0 1
14 {} {0.0983517783529 0.308051151526 0.693769400019} Si14 21 0.0 1
14 {} {0.0994135383941 0.386167794123 0.812268229576} Si15 22 0.0 1
14 {} {0.85019074863 0.536820977352 0.950003077813} Si16 23 0.0 1
14 {} {0.0983924292325 0.539053932458 0.825021891804} Si17 24 0.0 1
14 {} {0.850180246618 0.464016658866 0.561955150484} Si18 25 0.0 1
14 {} {0.844670862435 0.228441190771 0.942800082523} Si19 26 0.0 1
14 {} {0.0993915445451 0.464595543497 0.69232185857} Si20 27 0.0 1
14 {} {0.0947179255635 0.22934650066 0.81489362573} Si21 28 0.0 1
8 {} {0.361431800043 0.588828553551 0.0462058039758} O5 29 0.0 1
1 {} {0.261801410874 0.593487674821 0.106424383731} H4 30 0.0 1
8 {} {0.117473085374 0.598759295487 0.751943376401} O6 31 0.0 1
1 {} {0.0373488717283 0.625269471534 0.728356238221} H5 32 0.0 1
8 {} {0.333627835512 0.176884951673 0.0410968552726} O7 33 0.0 1
1 {} {0.932672693428 0.17343062153 0.101325188457} H6 34 0.0 1
8 {} {0.0838304958333 0.178519131739 0.714656923749} O8 35 0.0 1
1 {} {0.18318265942 0.17498661515 0.654666589645} H7 36 0.0 1
14 {} {0.348144879978 0.307028966199 0.0630708060272} Si22 37 0.0 1
14 {} {0.348997458372 0.384724834701 0.444122327421} Si23 38 0.0 1
14 {} {0.598270641156 0.307050321376 0.192927443308} Si24 39 0.0 1
14 {} {0.599110369818 0.383223376544 0.317690151938} Si25 40 0.0 1
14 {} {0.353545352674 0.539026398419 0.433467853185} Si26 41 0.0 1
14 {} {0.605741647113 0.538504126732 0.308943283212} Si27 42 0.0 1
14 {} {0.350364076358 0.458176066912 0.0664862000912} Si28 43 0.0 1
14 {} {0.34468072771 0.229002547559 0.442077389639} Si29 44 0.0 1
14 {} {0.600268843031 0.459027856812 0.194977616624} Si30 45 0.0 1
14 {} {0.594682700889 0.228564789845 0.313868167158} Si31 46 0.0 1
8 {} {0.851053192451 0.594612565398 0.524171506159} O9 47 0.0 1
1 {} {0.944223353387 0.621263116458 0.523573652581} H8 48 0.0 1
8 {} {0.614902400661 0.589463997478 0.209735292806} O10 49 0.0 1
1 {} {0.513264216416 0.593703241921 0.150860359873} H9 50 0.0 1
8 {} {0.833667991183 0.178065700504 0.541526477826} O11 51 0.0 1
1 {} {0.432816566806 0.174444783074 0.601476944445} H10 52 0.0 1
8 {} {0.583834899455 0.17692952386 0.215879654709} O12 53 0.0 1
1 {} {0.682725570751 0.173401639002 0.155639771721} H11 54 0.0 1
14 {} {0.348167571771 0.307372444317 0.56433886867} Si32 55 0.0 1
14 {} {0.349361827416 0.383575391252 0.939320411795} Si33 56 0.0 1
14 {} {0.598292851479 0.307787795756 0.693464301002} Si34 57 0.0 1
14 {} {0.599245928738 0.385686595412 0.812293745776} Si35 58 0.0 1
14 {} {0.349457196881 0.536631634919 0.95129331931} Si36 59 0.0 1
14 {} {0.598130758881 0.539867641329 0.822519339788} Si37 60 0.0 1
14 {} {0.349842298111 0.463158786991 0.562672110239} Si38 61 0.0 1
14 {} {0.344617379236 0.228430618846 0.942886977093} Si39 62 0.0 1
14 {} {0.600129652704 0.464016077143 0.692175316345} Si40 63 0.0 1
14 {} {0.594616186658 0.229201654055 0.814895770171} Si41 64 0.0 1
8 {} {0.862104494892 0.589365280799 0.0441022158657} O13 65 0.0 1
1 {} {0.762476127381 0.593471727992 0.104907021046} H12 66 0.0 1
8 {} {0.592956571346 0.594894764351 0.742708489736} O14 67 0.0 1
14 {} {0.599805280958 0.660003317748 0.740432332444} Si42 68 0.0 1
8 {} {0.833804905958 0.176909161929 0.0410460496685} O15 69 0.0 1
1 {} {0.432629608153 0.173367427261 0.101231783834} H13 70 0.0 1
8 {} {0.583682439288 0.178328797649 0.714816849755} O16 71 0.0 1
1 {} {0.68298233703 0.174930045729 0.654725267522} H14 72 0.0 1
7 {} {0.463440823096 0.686419764329 0.6372132877} N 73 0.0 1
1 {} {0.454195072703 0.729456486206 0.640994407279} H16 74 0.0 1
9 {} {0.803496718815 0.674334054348 0.721492718908} F4 75 0.0 1
9 {} {0.362460499038 0.6804626249 0.386626241087} F5 76 0.0 1
9 {} {0.555991819411 0.680653995548 0.876108041015} F3 77 0.0 1
9 {} {0.138844783306 0.668176948761 0.551905957034} F1 78 0.0 1
9 {} {0.429713583954 0.791173861349 0.663316922938} F2 79 0.0 1
9 {} {0.568735758557 0.761590899884 0.533855610047} 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