iterations/neb0_image07_iter65.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 {} {0.849207417076 0.307570248221 0.0630736308054} Si1 1 0.0 1
14 {} {0.849670742172 0.385240622077 0.44483379982} Si2 2 0.0 1
14 {} {0.0992631275426 0.30740886918 0.193083077909} Si3 3 0.0 1
14 {} {0.0995251920701 0.383580641606 0.318267185612} Si4 4 0.0 1
14 {} {0.857785081 0.540897145794 0.43807446744} Si5 5 0.0 1
14 {} {0.104664259242 0.538157397141 0.307491815589} Si6 6 0.0 1
14 {} {0.851723476995 0.458980093318 0.0649225483221} Si7 7 0.0 1
14 {} {0.845396537667 0.229659412664 0.442219513014} Si8 8 0.0 1
14 {} {0.10049410235 0.45888308023 0.194027932637} Si9 9 0.0 1
14 {} {0.0952870203143 0.228931175933 0.313970301091} Si10 10 0.0 1
8 {} {0.367238709539 0.596208505517 0.514214114982} O1 11 0.0 1
14 {} {0.344703596956 0.66159836518 0.517174683695} Si11 12 0.0 1
8 {} {0.11073379522 0.589804683118 0.210711624127} O2 13 0.0 1
1 {} {0.0110371246761 0.593188150396 0.150169757066} H1 14 0.0 1
8 {} {0.334570460813 0.178405041236 0.540824069773} O3 15 0.0 1
1 {} {0.933457127401 0.175105294075 0.601318166624} H2 16 0.0 1
8 {} {0.0842847631041 0.177201818807 0.216090445186} O4 17 0.0 1
1 {} {0.183150397678 0.173719055793 0.155809538549} H3 18 0.0 1
14 {} {0.849466652495 0.307918006946 0.56490415115} Si12 19 0.0 1
14 {} {0.85034735406 0.384139999896 0.938898053028} Si13 20 0.0 1
14 {} {0.099629851168 0.30903937542 0.694097605795} Si14 21 0.0 1
14 {} {0.100186905286 0.387550815236 0.81181982319} Si15 22 0.0 1
14 {} {0.850509204739 0.537844779138 0.948922938937} Si16 23 0.0 1
14 {} {0.104365084205 0.542583710126 0.826729530167} Si17 24 0.0 1
14 {} {0.85097826504 0.463898345175 0.562820095606} Si18 25 0.0 1
14 {} {0.845437145838 0.228912132621 0.942648797593} Si19 26 0.0 1
14 {} {0.100055546438 0.466718945321 0.693477058747} Si20 27 0.0 1
14 {} {0.0956606725025 0.230061109217 0.814818621214} Si21 28 0.0 1
8 {} {0.365001646177 0.588695314531 0.0477353004226} O5 29 0.0 1
1 {} {0.263543971538 0.594061697761 0.10570040099} H4 30 0.0 1
8 {} {0.141585250865 0.600898914587 0.766466345114} O6 31 0.0 1
1 {} {0.0549963444308 0.620420353215 0.719089351732} H5 32 0.0 1
8 {} {0.334332382911 0.177278518575 0.0410206298349} O7 33 0.0 1
1 {} {0.933364806862 0.173818452936 0.101083620055} H6 34 0.0 1
8 {} {0.0845534363969 0.179269669002 0.714330301961} O8 35 0.0 1
1 {} {0.183948159555 0.175664579677 0.654373967174} H7 36 0.0 1
14 {} {0.349046822439 0.307458034073 0.0629745768059} Si22 37 0.0 1
14 {} {0.349317109626 0.386277210706 0.444929708547} Si23 38 0.0 1
14 {} {0.598930441988 0.307739508849 0.193151348581} Si24 39 0.0 1
14 {} {0.599648107202 0.383946103956 0.318474938913} Si25 40 0.0 1
14 {} {0.357501281001 0.541848971652 0.433853148963} Si26 41 0.0 1
14 {} {0.609064226249 0.538590042153 0.307760083765} Si27 42 0.0 1
14 {} {0.351841283818 0.458166344326 0.0680876870306} Si28 43 0.0 1
14 {} {0.345292374513 0.229813712543 0.44204635088} Si29 44 0.0 1
14 {} {0.603426961594 0.459192332056 0.193856257209} Si30 45 0.0 1
14 {} {0.595355075276 0.229188523627 0.313990231221} Si31 46 0.0 1
8 {} {0.863104068024 0.591832238831 0.533371657684} O9 47 0.0 1
1 {} {0.937517009348 0.622552540344 0.516724743981} H8 48 0.0 1
8 {} {0.615036168063 0.590734435442 0.212397834793} O10 49 0.0 1
1 {} {0.513634636451 0.594145716678 0.15290716956} H9 50 0.0 1
8 {} {0.834339546878 0.178260000073 0.541015880457} O11 51 0.0 1
1 {} {0.433734790069 0.174845173043 0.600926730123} H10 52 0.0 1
8 {} {0.584555110089 0.17751034257 0.215944328682} O12 53 0.0 1
1 {} {0.683452476223 0.174037033753 0.155673346256} H11 54 0.0 1
14 {} {0.348928325171 0.30842932757 0.564103935047} Si32 55 0.0 1
14 {} {0.349618758718 0.384085713552 0.939534833219} Si33 56 0.0 1
14 {} {0.598825328864 0.308266217179 0.693505045612} Si34 57 0.0 1
14 {} {0.599617280942 0.386235001493 0.812452039925} Si35 58 0.0 1
14 {} {0.351500273717 0.536296323155 0.953211688768} Si36 59 0.0 1
14 {} {0.598368459599 0.539732970142 0.824266487335} Si37 60 0.0 1
14 {} {0.349501358204 0.465142267545 0.562953134706} Si38 61 0.0 1
14 {} {0.345514987838 0.228855957555 0.942776888527} Si39 62 0.0 1
14 {} {0.599949276204 0.464521509667 0.692145637566} Si40 63 0.0 1
14 {} {0.595339227226 0.229575171831 0.814661326152} Si41 64 0.0 1
8 {} {0.860652993909 0.590006966366 0.0445758031457} O13 65 0.0 1
1 {} {0.761089681808 0.5943652967 0.105019647844} H12 66 0.0 1
8 {} {0.597040921381 0.595369672773 0.745310600983} O14 67 0.0 1
14 {} {0.596171632475 0.659980468477 0.744541387043} Si42 68 0.0 1
8 {} {0.834461735372 0.177299836063 0.0408362846374} O15 69 0.0 1
1 {} {0.433279692059 0.17388341426 0.101261795863} H13 70 0.0 1
8 {} {0.584559722902 0.178636392148 0.714607568182} O16 71 0.0 1
1 {} {0.683798477525 0.175273152908 0.65442908789} H14 72 0.0 1
7 {} {0.444233393216 0.687539359092 0.648323566909} N 73 0.0 1
1 {} {0.432671312712 0.754999754099 0.659907513741} H16 74 0.0 1
9 {} {0.790723338363 0.678826745404 0.71554220664} F4 75 0.0 1
9 {} {0.301112793225 0.680548071224 0.378858009219} F5 76 0.0 1
9 {} {0.545890361743 0.680467114451 0.878910491333} F3 77 0.0 1
9 {} {0.138240297132 0.667062418127 0.565278356855} F1 78 0.0 1
9 {} {0.43003286079 0.793155041058 0.664450404183} F2 79 0.0 1
9 {} {0.569967112353 0.686427565581 0.48948826926} 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