iterations/neb0_image01_iter10.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847799974145 0.306652768934 0.0634473168022} Si1 1 0.0 1
14 {} {0.84807696598 0.385025136971 0.444673894759} Si2 2 0.0 1
14 {} {0.0976150848051 0.306684986425 0.193216207304} Si3 3 0.0 1
14 {} {0.0980225912327 0.382903763858 0.318107070232} Si4 4 0.0 1
14 {} {0.853687390158 0.540564702341 0.434566980157} Si5 5 0.0 1
14 {} {0.103326103792 0.537074246765 0.308575536541} Si6 6 0.0 1
14 {} {0.849169734216 0.457882789402 0.0651866164288} Si7 7 0.0 1
14 {} {0.844116621754 0.228833497158 0.441966482937} Si8 8 0.0 1
14 {} {0.0990252157041 0.458104796636 0.193077972833} Si9 9 0.0 1
14 {} {0.0941875620556 0.228205963269 0.314288399864} Si10 10 0.0 1
8 {} {0.361903392285 0.593075777151 0.518720750022} O1 11 0.0 1
14 {} {0.349011894608 0.65730374594 0.521448976759} Si11 12 0.0 1
8 {} {0.111626880099 0.589513230245 0.212867549038} O2 13 0.0 1
1 {} {0.0117445416363 0.593086799851 0.152587894894} H1 14 0.0 1
8 {} {0.333249298671 0.177603531768 0.541622081819} O3 15 0.0 1
1 {} {0.932566830351 0.174522858664 0.602055041609} H2 16 0.0 1
8 {} {0.0831291756555 0.176546688603 0.216057616851} O4 17 0.0 1
1 {} {0.182136182967 0.17307267108 0.155876872698} H3 18 0.0 1
14 {} {0.847603176554 0.307309646498 0.564204902333} Si12 19 0.0 1
14 {} {0.849077214807 0.383014920264 0.938939134495} Si13 20 0.0 1
14 {} {0.0976858594983 0.307372356334 0.693097702063} Si14 21 0.0 1
14 {} {0.0988905258976 0.385287602653 0.812022428867} Si15 22 0.0 1
14 {} {0.849769726039 0.536551621343 0.949109992249} Si16 23 0.0 1
14 {} {0.0977838634959 0.539958295518 0.823256026792} Si17 24 0.0 1
14 {} {0.849706614666 0.463859551913 0.562928100349} Si18 25 0.0 1
14 {} {0.844103860379 0.228091631977 0.942791631403} Si19 26 0.0 1
14 {} {0.0987312380701 0.463948941342 0.692940396581} Si20 27 0.0 1
14 {} {0.0940909737708 0.228856822386 0.815060907266} Si21 28 0.0 1
8 {} {0.360571966097 0.58861057631 0.046002401219} O5 29 0.0 1
1 {} {0.26109224464 0.593140752456 0.106183793726} H4 30 0.0 1
8 {} {0.111297965662 0.595814458829 0.742917024819} O6 31 0.0 1
1 {} {0.016843590927 0.622496703897 0.738124290077} H5 32 0.0 1
8 {} {0.333083047564 0.176416955051 0.0411130067877} O7 33 0.0 1
1 {} {0.932212888678 0.173141095853 0.101487730685} H6 34 0.0 1
8 {} {0.0833076714796 0.177849237268 0.714998595625} O8 35 0.0 1
1 {} {0.182644050394 0.174524041386 0.654887593148} H7 36 0.0 1
14 {} {0.347539742864 0.306608854485 0.0634690337065} Si22 37 0.0 1
14 {} {0.34842645381 0.384767008138 0.444340411696} Si23 38 0.0 1
14 {} {0.597674177466 0.306538548044 0.192970508348} Si24 39 0.0 1
14 {} {0.598466169262 0.382757052148 0.317724149434} Si25 40 0.0 1
14 {} {0.355329102401 0.538736292537 0.432948165516} Si26 41 0.0 1
14 {} {0.605338233865 0.536877375244 0.307259229107} Si27 42 0.0 1
14 {} {0.348609800991 0.457794358173 0.0655775417359} Si28 43 0.0 1
14 {} {0.344317824608 0.228738332356 0.441930504265} Si29 44 0.0 1
14 {} {0.599448627443 0.457900060075 0.19250223036} Si30 45 0.0 1
14 {} {0.594244636057 0.228040162953 0.313994506785} Si31 46 0.0 1
8 {} {0.842321856762 0.595808945888 0.516917019216} O9 47 0.0 1
1 {} {0.939661335734 0.620873097902 0.519008136909} H8 48 0.0 1
8 {} {0.613924385217 0.588659858982 0.209967829911} O10 49 0.0 1
1 {} {0.512412255494 0.592794665288 0.151109126908} H9 50 0.0 1
8 {} {0.833270331695 0.17777003668 0.541851077704} O11 51 0.0 1
1 {} {0.432435548405 0.17435124758 0.601882665051} H10 52 0.0 1
8 {} {0.583329963597 0.176345235693 0.215863237071} O12 53 0.0 1
1 {} {0.682224550758 0.172953938034 0.155539657877} H11 54 0.0 1
14 {} {0.347777860781 0.307176683247 0.564266418474} Si32 55 0.0 1
14 {} {0.348412707172 0.382980012709 0.939106386593} Si33 56 0.0 1
14 {} {0.597730474865 0.307371600353 0.693244188814} Si34 57 0.0 1
14 {} {0.598776290054 0.385166946968 0.812624155824} Si35 58 0.0 1
14 {} {0.34740942308 0.536463372084 0.949949536163} Si36 59 0.0 1
14 {} {0.597099727969 0.538877653438 0.824503366434} Si37 60 0.0 1
14 {} {0.349195989853 0.463196216115 0.56369214271} Si38 61 0.0 1
14 {} {0.343954999861 0.228056317406 0.942850973925} Si39 62 0.0 1
14 {} {0.599588056467 0.463543349616 0.69256995521} Si40 63 0.0 1
14 {} {0.594039355721 0.228857675543 0.815174195222} Si41 64 0.0 1
8 {} {0.86206033455 0.589092270396 0.0443469655236} O13 65 0.0 1
1 {} {0.762054145353 0.59304177693 0.104722910152} H12 66 0.0 1
8 {} {0.591370212254 0.594145738335 0.742651132976} O14 67 0.0 1
14 {} {0.603623564022 0.658290489083 0.740514847793} Si42 68 0.0 1
8 {} {0.833351758445 0.176463761914 0.0411067705474} O15 69 0.0 1
1 {} {0.432134308314 0.172985708746 0.101280878777} H13 70 0.0 1
8 {} {0.583223223022 0.17788436389 0.71504121941} O16 71 0.0 1
1 {} {0.682562085827 0.174615704084 0.654894412704} H14 72 0.0 1
7 {} {0.470960531551 0.685823778964 0.633381113859} N 73 0.0 1
1 {} {0.458564266681 0.725955747623 0.640408478032} H16 74 0.0 1
9 {} {0.807946242458 0.672120813907 0.721120223198} F4 75 0.0 1
9 {} {0.390602069096 0.680397939173 0.38590114368} F5 76 0.0 1
9 {} {0.561907933177 0.681025990496 0.874864327362} F3 77 0.0 1
9 {} {0.144622377334 0.670455013008 0.537643731995} F1 78 0.0 1
9 {} {0.420880830076 0.793124919001 0.668273325039} F2 79 0.0 1
9 {} {0.578326989034 0.79610222985 0.566854575537} 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
73 72 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
2 0 0 0
38 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
79 78 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 72 73 {0 0 0} 0
6 20 27 {0 0 0} 0
7 22 6 {0 0 1} 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 2 {1 0 0} 0
22 0 38 {0 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 78 79 {0 0 0} 0
68 63 61 {0 0 0} 0
69 55 42 {0 0 1} 0
70 38 36 {0 0 0} 0
71 30 31 {0 0 0} 0
72 26 24 {-1 0 0} 0
73 64 65 {0 0 0} 0
74 9 43 {0 0 0} 0
75 76 67 {0 0 0} 0
76 1 18 {0 0 0} 0
77 8 3 {0 0 0} 0
78 7 9 {1 0 0} 0
79 55 21 {0 0 0} 0
80 19 6 {0 0 1} 0
81 44 42 {0 0 0} 0
82 36 2 {0 0 0} 0
83 56 63 {0 0 0} 0
84 41 44 {0 0 0} 0
85 70 71 {0 0 0} 0
86 16 9 {0 0 0} 0
87 2 9 {0 0 0} 0
88 69 32 {0 0 0} 0
89 39 37 {0 0 0} 0
90 22 64 {0 0 1} 0
91 27 34 {0 0 0} 0
92 20 18 {-1 0 0} 0
93 55 36 {0 0 1} 0
94 43 14 {0 0 0} 0
95 46 4 {0 0 0} 0
96 23 30 {0 0 0} 0
97 60 37 {0 0 0} 0
98 12 5 {0 0 0} 0
99 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