iterations/neb0_image01_iter65.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 {} {0.847957048176 0.306730438328 0.06342970644} Si1 1 0.0 1
14 {} {0.848005697203 0.385088207037 0.444789585463} Si2 2 0.0 1
14 {} {0.0977752276332 0.306748106052 0.193304404127} Si3 3 0.0 1
14 {} {0.0978658102137 0.38301496076 0.318122279741} Si4 4 0.0 1
14 {} {0.853479271698 0.54064750814 0.435052869914} Si5 5 0.0 1
14 {} {0.102958502293 0.537088104762 0.308672558185} Si6 6 0.0 1
14 {} {0.849898107551 0.458166264486 0.0647366575175} Si7 7 0.0 1
14 {} {0.84438559943 0.228883080784 0.441992898232} Si8 8 0.0 1
14 {} {0.099018953756 0.458186678022 0.193106940088} Si9 9 0.0 1
14 {} {0.0944089432582 0.228225024892 0.314249949188} Si10 10 0.0 1
8 {} {0.362174168866 0.593064291599 0.517986159352} O1 11 0.0 1
14 {} {0.344887931898 0.657012656937 0.521155636778} Si11 12 0.0 1
8 {} {0.111244465019 0.589564462344 0.213089163123} O2 13 0.0 1
1 {} {0.0115442785694 0.593116373924 0.152748392124} H1 14 0.0 1
8 {} {0.333643858374 0.17768618545 0.541559653817} O3 15 0.0 1
1 {} {0.932845289713 0.174504202061 0.601878294035} H2 16 0.0 1
8 {} {0.0834230004796 0.176577307896 0.216010504853} O4 17 0.0 1
1 {} {0.182405316942 0.173110034966 0.155814840749} H3 18 0.0 1
14 {} {0.847911300085 0.307359472323 0.564259528771} Si12 19 0.0 1
14 {} {0.849178140711 0.38315392358 0.939044335276} Si13 20 0.0 1
14 {} {0.0980716482329 0.307481871361 0.693142616749} Si14 21 0.0 1
14 {} {0.0989670486076 0.385362593098 0.812094928623} Si15 22 0.0 1
14 {} {0.850130536573 0.536908457121 0.948953703118} Si16 23 0.0 1
14 {} {0.0988513806775 0.54064735794 0.822721957623} Si17 24 0.0 1
14 {} {0.849673579397 0.463866398359 0.563146993836} Si18 25 0.0 1
14 {} {0.844342765109 0.228139510462 0.942676282948} Si19 26 0.0 1
14 {} {0.0986488425252 0.464083244825 0.693291244074} Si20 27 0.0 1
14 {} {0.0943718182591 0.228904748566 0.814933041794} Si21 28 0.0 1
8 {} {0.360988962542 0.588617531577 0.0462466373109} O5 29 0.0 1
1 {} {0.261359300894 0.593228485905 0.106198436766} H4 30 0.0 1
8 {} {0.111279886211 0.596375284733 0.742676901564} O6 31 0.0 1
1 {} {0.0142782625475 0.621407785957 0.740847143746} H5 32 0.0 1
8 {} {0.333382301072 0.176448495583 0.0410521874034} O7 33 0.0 1
1 {} {0.932503676162 0.173168206138 0.101308941569} H6 34 0.0 1
8 {} {0.0836201581712 0.177880832896 0.714949104733} O8 35 0.0 1
1 {} {0.182955625271 0.174537369486 0.654856274275} H7 36 0.0 1
14 {} {0.347734441136 0.306638865957 0.0635147885429} Si22 37 0.0 1
14 {} {0.34831191402 0.384907926715 0.444380884165} Si23 38 0.0 1
14 {} {0.59784431549 0.306647069854 0.193120475636} Si24 39 0.0 1
14 {} {0.598442724694 0.38294694094 0.317704748787} Si25 40 0.0 1
14 {} {0.355264186663 0.538838045795 0.432834583} Si26 41 0.0 1
14 {} {0.605520638838 0.536879246269 0.307207618622} Si27 42 0.0 1
14 {} {0.348701818199 0.457833488781 0.0658116422406} Si28 43 0.0 1
14 {} {0.344534373796 0.228828332315 0.441940744105} Si29 44 0.0 1
14 {} {0.600151263584 0.457993516485 0.192050733247} Si30 45 0.0 1
14 {} {0.594466188908 0.228146827924 0.314083797964} Si31 46 0.0 1
8 {} {0.842977502304 0.595680081425 0.517656594171} O9 47 0.0 1
1 {} {0.939603955855 0.620986896383 0.517633421622} H8 48 0.0 1
8 {} {0.613653468307 0.588945316112 0.210840752113} O10 49 0.0 1
1 {} {0.512422122159 0.592938694782 0.151803860872} H9 50 0.0 1
8 {} {0.833542907556 0.177777629765 0.541722056313} O11 51 0.0 1
1 {} {0.432876254776 0.174395178025 0.601749560377} H10 52 0.0 1
8 {} {0.583542389751 0.176457405568 0.215954263279} O12 53 0.0 1
1 {} {0.682481343064 0.173044874794 0.1557102023} H11 54 0.0 1
14 {} {0.348051433046 0.30728777283 0.564171637102} Si32 55 0.0 1
14 {} {0.348476363882 0.383046374984 0.939309538482} Si33 56 0.0 1
14 {} {0.597966864587 0.307405100266 0.69326842896} Si34 57 0.0 1
14 {} {0.59880413348 0.385146787208 0.812716281913} Si35 58 0.0 1
14 {} {0.34772290285 0.536490681922 0.9503206124} Si36 59 0.0 1
14 {} {0.597296588173 0.538643727397 0.824950324046} Si37 60 0.0 1
14 {} {0.349022397548 0.463289268035 0.563880252236} Si38 61 0.0 1
14 {} {0.344214022655 0.228082190515 0.942786520551} Si39 62 0.0 1
14 {} {0.59952713636 0.463459709828 0.692769948171} Si40 63 0.0 1
14 {} {0.594273464677 0.228877174065 0.815053887918} Si41 64 0.0 1
8 {} {0.861840156994 0.589373479256 0.0442891970101} O13 65 0.0 1
1 {} {0.761809919157 0.593316173991 0.104587883719} H12 66 0.0 1
8 {} {0.591849830488 0.593711490299 0.743049924649} O14 67 0.0 1
14 {} {0.603255459972 0.657754578024 0.741427619014} Si42 68 0.0 1
8 {} {0.833582614376 0.176529951931 0.0410151404211} O15 69 0.0 1
1 {} {0.432378199785 0.17304136717 0.101260373379} H13 70 0.0 1
8 {} {0.583562078773 0.17787664517 0.715027124482} O16 71 0.0 1
1 {} {0.682911230189 0.174591587819 0.654915235563} H14 72 0.0 1
7 {} {0.467631809655 0.683744965496 0.634540439727} N 73 0.0 1
1 {} {0.457167974617 0.724712398483 0.640530130319} H16 74 0.0 1
9 {} {0.806653547655 0.672070239708 0.72098622308} F4 75 0.0 1
9 {} {0.39136715773 0.680286323977 0.388320475956} F5 76 0.0 1
9 {} {0.562120658191 0.680882818219 0.875379002064} F3 77 0.0 1
9 {} {0.139424515397 0.670256581387 0.535976708044} F1 78 0.0 1
9 {} {0.425011849967 0.79356912474 0.665045220879} F2 79 0.0 1
9 {} {0.579611879992 0.796116013308 0.562851692256} 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