./iterations/neb0_image07_iter14.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 {} {0.849117289129 0.307700305963 0.0627644679316} Si1 1 0.0 1
14 {} {0.849723866347 0.385284498741 0.444468350586} Si2 2 0.0 1
14 {} {0.099036022959 0.307457412515 0.192445530226} Si3 3 0.0 1
14 {} {0.0991898220342 0.383478132198 0.317592616686} Si4 4 0.0 1
14 {} {0.859196434079 0.54228522889 0.43751064274} Si5 5 0.0 1
14 {} {0.102783495876 0.537604013523 0.305931215134} Si6 6 0.0 1
14 {} {0.847284682585 0.4590184237 0.0664249095501} Si7 7 0.0 1
14 {} {0.845469312685 0.229789270687 0.442073390058} Si8 8 0.0 1
14 {} {0.0992958522269 0.4585476234 0.192089668317} Si9 9 0.0 1
14 {} {0.0952645922734 0.229035485881 0.313891950306} Si10 10 0.0 1
8 {} {0.343562659635 0.592557455231 0.523157944716} O1 11 0.0 1
14 {} {0.337204160838 0.659770500989 0.520796105341} Si11 12 0.0 1
8 {} {0.112809001733 0.589584018979 0.209893263932} O2 13 0.0 1
1 {} {0.012770352912 0.59399188274 0.149708653471} H1 14 0.0 1
8 {} {0.334435693906 0.177994773535 0.540588056055} O3 15 0.0 1
1 {} {0.933430846898 0.175171282659 0.601214102453} H2 16 0.0 1
8 {} {0.0841662616113 0.17729964273 0.215965226304} O4 17 0.0 1
1 {} {0.183185201745 0.173786625648 0.155829881353} H3 18 0.0 1
14 {} {0.849658767912 0.308068993165 0.564993057219} Si12 19 0.0 1
14 {} {0.84931459607 0.384412573697 0.939063966575} Si13 20 0.0 1
14 {} {0.0993226613516 0.309137593673 0.694301455229} Si14 21 0.0 1
14 {} {0.10026829979 0.387589301906 0.812807350222} Si15 22 0.0 1
14 {} {0.851223043379 0.537293339539 0.949592579903} Si16 23 0.0 1
14 {} {0.101650424424 0.540615132832 0.82437327496} Si17 24 0.0 1
14 {} {0.851026608878 0.464259308947 0.560892991343} Si18 25 0.0 1
14 {} {0.845502348281 0.22902624444 0.942498424769} Si19 26 0.0 1
14 {} {0.100478137624 0.465635300253 0.690514438073} Si20 27 0.0 1
14 {} {0.0956196089584 0.230146257983 0.815016343953} Si21 28 0.0 1
8 {} {0.363266423159 0.589337310383 0.0464279789409} O5 29 0.0 1
1 {} {0.262775755344 0.593873992205 0.106625300384} H4 30 0.0 1
8 {} {0.115276573586 0.602676693312 0.774404554811} O6 31 0.0 1
1 {} {0.0810321254949 0.626880965094 0.709841003101} H5 32 0.0 1
8 {} {0.334390283307 0.1775057202 0.0410710692249} O7 33 0.0 1
1 {} {0.933438666497 0.17395526871 0.101116243933} H6 34 0.0 1
8 {} {0.0845783530931 0.179500654903 0.714104779456} O8 35 0.0 1
1 {} {0.184084797991 0.175784380731 0.654272401023} H7 36 0.0 1
14 {} {0.349145723568 0.307717410481 0.0628986626024} Si22 37 0.0 1
14 {} {0.349819312831 0.384715143687 0.443538664216} Si23 38 0.0 1
14 {} {0.599197117627 0.307900430701 0.192382978668} Si24 39 0.0 1
14 {} {0.600262820155 0.383998610707 0.317806189934} Si25 40 0.0 1
14 {} {0.351064341577 0.539591046953 0.433423484398} Si26 41 0.0 1
14 {} {0.606857011135 0.540878632354 0.311775162875} Si27 42 0.0 1
14 {} {0.353135708569 0.458820692655 0.0683178988137} Si28 43 0.0 1
14 {} {0.345223062661 0.229465328919 0.441910816939} Si29 44 0.0 1
14 {} {0.601459796752 0.460736781973 0.198474594292} Si30 45 0.0 1
14 {} {0.595412551475 0.229403609568 0.314063632009} Si31 46 0.0 1
8 {} {0.864228307249 0.592492957304 0.534990034228} O9 47 0.0 1
1 {} {0.950276700041 0.62136915686 0.530334577269} H8 48 0.0 1
8 {} {0.615896584205 0.590953085926 0.210165964914} O10 49 0.0 1
1 {} {0.514436883943 0.594878195273 0.150446747148} H9 50 0.0 1
8 {} {0.83422066209 0.178422155606 0.541009218109} O11 51 0.0 1
1 {} {0.433474597194 0.174668482931 0.600874661038} H10 52 0.0 1
8 {} {0.584577037608 0.177748373896 0.215891125828} O12 53 0.0 1
1 {} {0.683564246912 0.174174128813 0.155737781918} H11 54 0.0 1
14 {} {0.348740508289 0.307725170003 0.564895338016} Si32 55 0.0 1
14 {} {0.350787621481 0.384500205198 0.939601051862} Si33 56 0.0 1
14 {} {0.599135230326 0.308444306196 0.69329575955} Si34 57 0.0 1
14 {} {0.599951696343 0.386533256919 0.812130665049} Si35 58 0.0 1
14 {} {0.352337296024 0.537002009567 0.951730758425} Si36 59 0.0 1
14 {} {0.600161065831 0.540689877431 0.821931569177} Si37 60 0.0 1
14 {} {0.35108613381 0.463140523899 0.561804026541} Si38 61 0.0 1
14 {} {0.345602219471 0.22903737801 0.942635427431} Si39 62 0.0 1
14 {} {0.601083679945 0.464771339363 0.690895341149} Si40 63 0.0 1
14 {} {0.595473877994 0.229782071627 0.814851558543} Si41 64 0.0 1
8 {} {0.862425046626 0.589943387288 0.0435378446061} O13 65 0.0 1
1 {} {0.7630808995 0.593966413775 0.105154000579} H12 66 0.0 1
8 {} {0.593686577526 0.595660468129 0.742632579767} O14 67 0.0 1
14 {} {0.601438165549 0.660263194105 0.744864440713} Si42 68 0.0 1
8 {} {0.834456493977 0.177500285828 0.0409401825902} O15 69 0.0 1
1 {} {0.433444213005 0.174039589994 0.101198052221} H13 70 0.0 1
8 {} {0.584341431947 0.178944499417 0.714457024666} O16 71 0.0 1
1 {} {0.683698795346 0.17549376693 0.654405434805} H14 72 0.0 1
7 {} {0.453162810257 0.686691261523 0.64325598112} N 73 0.0 1
1 {} {0.442207115466 0.7494464916 0.648147565423} H16 74 0.0 1
9 {} {0.797330552188 0.67921819571 0.720313824082} F4 75 0.0 1
9 {} {0.294637656203 0.679490190647 0.383614779897} F5 76 0.0 1
9 {} {0.544070544238 0.680832776631 0.87820843463} F3 77 0.0 1
9 {} {0.13563041334 0.665502192207 0.57661769583} F1 78 0.0 1
9 {} {0.434941032086 0.787871994397 0.661735996874} F2 79 0.0 1
9 {} {0.570046138441 0.693953627432 0.483090609429} 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