iterations/neb0_image07_iter4.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 {} {0.84914571659 0.30774383711 0.0625501103111} Si1 1 0.0 1
14 {} {0.849770563979 0.385307749267 0.444312173354} Si2 2 0.0 1
14 {} {0.0990498346649 0.307497974628 0.19251957546} Si3 3 0.0 1
14 {} {0.0993660446435 0.38347154727 0.317719714063} Si4 4 0.0 1
14 {} {0.85892844157 0.542529014171 0.438517590458} Si5 5 0.0 1
14 {} {0.103047687956 0.537568541974 0.305443869913} Si6 6 0.0 1
14 {} {0.847298761565 0.458941265737 0.0664069167923} Si7 7 0.0 1
14 {} {0.845522736908 0.229837928459 0.442177664729} Si8 8 0.0 1
14 {} {0.0992041355886 0.458547304385 0.192130483313} Si9 9 0.0 1
14 {} {0.0953262409904 0.229081727948 0.313785773238} Si10 10 0.0 1
8 {} {0.328561438068 0.590244306586 0.528424738716} O1 11 0.0 1
14 {} {0.3468400608 0.655530263376 0.519993360699} Si11 12 0.0 1
8 {} {0.112828209361 0.589664011806 0.209341020051} O2 13 0.0 1
1 {} {0.0128204695245 0.594128308079 0.149493959712} H1 14 0.0 1
8 {} {0.334464222445 0.177994019826 0.540544604371} O3 15 0.0 1
1 {} {0.933437164562 0.175185478611 0.6011838494} H2 16 0.0 1
8 {} {0.0842297749473 0.177343884015 0.215976633992} O4 17 0.0 1
1 {} {0.183194247561 0.173808550687 0.155828034603} H3 18 0.0 1
14 {} {0.849694736417 0.308133031542 0.564913951982} Si12 19 0.0 1
14 {} {0.849385138655 0.384425246926 0.938914681534} Si13 20 0.0 1
14 {} {0.0993557591098 0.309211720643 0.694491426376} Si14 21 0.0 1
14 {} {0.100352772987 0.38774503286 0.812942923576} Si15 22 0.0 1
14 {} {0.852240690108 0.537454602065 0.950290459082} Si16 23 0.0 1
14 {} {0.10288212022 0.542457626199 0.820938760278} Si17 24 0.0 1
14 {} {0.851178387652 0.464354122744 0.560746896742} Si18 25 0.0 1
14 {} {0.84550508394 0.229077478183 0.942545276028} Si19 26 0.0 1
14 {} {0.100824521982 0.466040343243 0.69088544976} Si20 27 0.0 1
14 {} {0.095660695578 0.230210684245 0.814970962581} Si21 28 0.0 1
8 {} {0.362911413241 0.589456961533 0.0466223174679} O5 29 0.0 1
1 {} {0.262892712054 0.593971949807 0.106895382885} H4 30 0.0 1
8 {} {0.110647668169 0.600455691602 0.774113577298} O6 31 0.0 1
1 {} {0.0851912540282 0.627113608916 0.711970569395} H5 32 0.0 1
8 {} {0.334478840559 0.177576698948 0.0410577571814} O7 33 0.0 1
1 {} {0.93345639131 0.17398930313 0.101116005405} H6 34 0.0 1
8 {} {0.0846776063038 0.179584099506 0.714106594658} O8 35 0.0 1
1 {} {0.184117817626 0.175836243443 0.654241362263} H7 36 0.0 1
14 {} {0.349177443434 0.307764651628 0.0626888593111} Si22 37 0.0 1
14 {} {0.349941749904 0.384668678624 0.443610179832} Si23 38 0.0 1
14 {} {0.59924914222 0.307928383649 0.192501327742} Si24 39 0.0 1
14 {} {0.600244402085 0.384005151958 0.31778899858} Si25 40 0.0 1
14 {} {0.350558194841 0.539495434018 0.435055508653} Si26 41 0.0 1
14 {} {0.60599813212 0.541927285929 0.312704767192} Si27 42 0.0 1
14 {} {0.353224455354 0.458709231874 0.0683500432968} Si28 43 0.0 1
14 {} {0.345209173257 0.229499243371 0.442075256789} Si29 44 0.0 1
14 {} {0.601628279162 0.461085818852 0.198913859855} Si30 45 0.0 1
14 {} {0.595401602465 0.229476638126 0.313929639431} Si31 46 0.0 1
8 {} {0.866831081282 0.592240516498 0.535133376502} O9 47 0.0 1
1 {} {0.950801101875 0.621391557783 0.532698113406} H8 48 0.0 1
8 {} {0.617248280824 0.590651343533 0.208193589964} O10 49 0.0 1
1 {} {0.514762571703 0.595128112029 0.150463921568} H9 50 0.0 1
8 {} {0.834258173677 0.178459475262 0.54098728774} O11 51 0.0 1
1 {} {0.433447825912 0.174670068503 0.600844624022} H10 52 0.0 1
8 {} {0.584635737821 0.177809314788 0.215896807494} O12 53 0.0 1
1 {} {0.68359877529 0.174217134968 0.155747461623} H11 54 0.0 1
14 {} {0.34875181666 0.307711083881 0.564730104299} Si32 55 0.0 1
14 {} {0.350912914917 0.384534259274 0.939458820748} Si33 56 0.0 1
14 {} {0.599111191056 0.308491252676 0.693437788018} Si34 57 0.0 1
14 {} {0.6000716172 0.386559305503 0.812031046342} Si35 58 0.0 1
14 {} {0.352817002458 0.537039041489 0.952702036224} Si36 59 0.0 1
14 {} {0.600081354598 0.540973695715 0.820010564548} Si37 60 0.0 1
14 {} {0.350921577142 0.463109449417 0.561214009881} Si38 61 0.0 1
14 {} {0.345625937781 0.229103969495 0.94270722249} Si39 62 0.0 1
14 {} {0.601088238567 0.464748153476 0.690836323392} Si40 63 0.0 1
14 {} {0.595504453549 0.229834632426 0.81476284822} Si41 64 0.0 1
8 {} {0.861997608001 0.590059801834 0.0438404281639} O13 65 0.0 1
1 {} {0.76302025561 0.594032861792 0.105488036301} H12 66 0.0 1
8 {} {0.594457229202 0.596638246976 0.742604737903} O14 67 0.0 1
14 {} {0.596330987625 0.661479252673 0.74167922529} Si42 68 0.0 1
8 {} {0.834524714517 0.177559901304 0.0409203050581} O15 69 0.0 1
1 {} {0.433494365232 0.174072685486 0.101192450116} H13 70 0.0 1
8 {} {0.584401052278 0.179011615338 0.714457334576} O16 71 0.0 1
1 {} {0.683706375181 0.1755362841 0.654387058287} H14 72 0.0 1
7 {} {0.458365933681 0.68697029356 0.635346841753} N 73 0.0 1
1 {} {0.445273132356 0.746413541993 0.645361686268} H16 74 0.0 1
9 {} {0.793838978337 0.678761806345 0.721710686559} F4 75 0.0 1
9 {} {0.3029181787 0.681921420871 0.392735286752} F5 76 0.0 1
9 {} {0.54510395565 0.680404771576 0.876930265158} F3 77 0.0 1
9 {} {0.142629672282 0.664692736855 0.574951660858} F1 78 0.0 1
9 {} {0.433775361517 0.790984761538 0.663282977702} F2 79 0.0 1
9 {} {0.552613292688 0.693141284398 0.481773534892} 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