iterations/neb0_image07_iter54.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 {} {0.84913029938 0.307529587595 0.0630034155198} Si1 1 0.0 1
14 {} {0.849748887112 0.385207169071 0.444690864875} Si2 2 0.0 1
14 {} {0.0991568625124 0.307356665193 0.19283966435} Si3 3 0.0 1
14 {} {0.0994007584297 0.383504626533 0.317854734303} Si4 4 0.0 1
14 {} {0.857404687148 0.541116285342 0.437338868098} Si5 5 0.0 1
14 {} {0.104263412509 0.538192296232 0.307847597858} Si6 6 0.0 1
14 {} {0.850696925289 0.458827582632 0.0656209788763} Si7 7 0.0 1
14 {} {0.845379623901 0.229667909916 0.442164569157} Si8 8 0.0 1
14 {} {0.100420587785 0.458927782703 0.193903854498} Si9 9 0.0 1
14 {} {0.0952422553492 0.228917537186 0.313919963175} Si10 10 0.0 1
8 {} {0.367663853854 0.595814907741 0.515427333127} O1 11 0.0 1
14 {} {0.342694857058 0.661014788313 0.51718203013} Si11 12 0.0 1
8 {} {0.111424260731 0.5897160875 0.210393569997} O2 13 0.0 1
1 {} {0.0115951786377 0.593287087483 0.150133310742} H1 14 0.0 1
8 {} {0.334567049564 0.178220684341 0.540720719697} O3 15 0.0 1
1 {} {0.933424805993 0.1751245739 0.601288009193} H2 16 0.0 1
8 {} {0.0842213250167 0.177176413195 0.216040678691} O4 17 0.0 1
1 {} {0.183128890274 0.173724087484 0.155791952184} H3 18 0.0 1
14 {} {0.849425545542 0.307923738017 0.564904057562} Si12 19 0.0 1
14 {} {0.849912460224 0.384117214226 0.939069826595} Si13 20 0.0 1
14 {} {0.09948778542 0.30898179407 0.694113241354} Si14 21 0.0 1
14 {} {0.100217727645 0.387531751242 0.81228063998} Si15 22 0.0 1
14 {} {0.850154053263 0.53751542622 0.949089329277} Si16 23 0.0 1
14 {} {0.102522628961 0.542582625666 0.825982892854} Si17 24 0.0 1
14 {} {0.851049973412 0.463971064172 0.562408178504} Si18 25 0.0 1
14 {} {0.845395463327 0.228917235622 0.942605979688} Si19 26 0.0 1
14 {} {0.10021885655 0.466722393307 0.692723077609} Si20 27 0.0 1
14 {} {0.0956068380466 0.229996944681 0.81493898729} Si21 28 0.0 1
8 {} {0.36459451153 0.588770571659 0.0470085834519} O5 29 0.0 1
1 {} {0.263679088034 0.593939071651 0.105606491575} H4 30 0.0 1
8 {} {0.139939849448 0.602253934522 0.770982180609} O6 31 0.0 1
1 {} {0.0605627471256 0.621337618519 0.71536612165} H5 32 0.0 1
8 {} {0.334330461054 0.17731539476 0.0410079681763} O7 33 0.0 1
1 {} {0.933360624986 0.173842714601 0.101087100794} H6 34 0.0 1
8 {} {0.0845191020087 0.179263934497 0.714248465657} O8 35 0.0 1
1 {} {0.183946179798 0.175652241578 0.654330155033} H7 36 0.0 1
14 {} {0.349033310114 0.307538131917 0.0629361983152} Si22 37 0.0 1
14 {} {0.349195186117 0.386201113148 0.444853883481} Si23 38 0.0 1
14 {} {0.598973799455 0.307655309115 0.192808518129} Si24 39 0.0 1
14 {} {0.599631514208 0.383796426607 0.318274655663} Si25 40 0.0 1
14 {} {0.357124071779 0.541570132456 0.432811523521} Si26 41 0.0 1
14 {} {0.608396926089 0.538896104059 0.308422275045} Si27 42 0.0 1
14 {} {0.351639236535 0.458428376479 0.0677979918745} Si28 43 0.0 1
14 {} {0.345298651403 0.229656625473 0.441966108144} Si29 44 0.0 1
14 {} {0.602510437128 0.459428921446 0.194678685857} Si30 45 0.0 1
14 {} {0.59537950536 0.22920860157 0.313990084851} Si31 46 0.0 1
8 {} {0.862522769597 0.592014372702 0.533590068853} O9 47 0.0 1
1 {} {0.940627321381 0.622194822479 0.519364514643} H8 48 0.0 1
8 {} {0.614883552999 0.590903278015 0.212284850682} O10 49 0.0 1
1 {} {0.51365320801 0.594195098821 0.152794689376} H9 50 0.0 1
8 {} {0.834286427471 0.178276817426 0.541003440109} O11 51 0.0 1
1 {} {0.43365461987 0.174764349693 0.600916995972} H10 52 0.0 1
8 {} {0.58453030414 0.177540823031 0.21591256113} O12 53 0.0 1
1 {} {0.68346240551 0.174069919394 0.15568865489} H11 54 0.0 1
14 {} {0.348928587307 0.308297856974 0.564290201441} Si32 55 0.0 1
14 {} {0.349927993674 0.384215053991 0.939723360614} Si33 56 0.0 1
14 {} {0.598919354382 0.308276296031 0.693573092492} Si34 57 0.0 1
14 {} {0.599524789778 0.386277898535 0.812413812514} Si35 58 0.0 1
14 {} {0.350039328164 0.536433067021 0.952262568017} Si36 59 0.0 1
14 {} {0.598017672457 0.539447914103 0.824585990012} Si37 60 0.0 1
14 {} {0.349867596878 0.465262757052 0.562422496085} Si38 61 0.0 1
14 {} {0.345552814236 0.228899447874 0.942740518285} Si39 62 0.0 1
14 {} {0.600143864111 0.464556498046 0.691704902131} Si40 63 0.0 1
14 {} {0.59537643371 0.229592653636 0.814710444835} Si41 64 0.0 1
8 {} {0.860998307914 0.589819795196 0.0444093313869} O13 65 0.0 1
1 {} {0.761646670635 0.594311600772 0.104857191199} H12 66 0.0 1
8 {} {0.597711309015 0.595258711092 0.745240900394} O14 67 0.0 1
14 {} {0.597443262901 0.659716148269 0.744860467436} Si42 68 0.0 1
8 {} {0.834439372252 0.177329818705 0.0408629493522} O15 69 0.0 1
1 {} {0.433274123345 0.173918634289 0.101241830574} H13 70 0.0 1
8 {} {0.584470390895 0.178684893833 0.71456497225} O16 71 0.0 1
1 {} {0.683728080972 0.175317423843 0.654419202739} H14 72 0.0 1
7 {} {0.446801356859 0.688019129705 0.64669551814} N 73 0.0 1
1 {} {0.434404473042 0.753791400399 0.658547628133} H16 74 0.0 1
9 {} {0.791967637594 0.679011807588 0.716654323922} F4 75 0.0 1
9 {} {0.297679414471 0.679977230018 0.378904404344} F5 76 0.0 1
9 {} {0.547146061769 0.680317670383 0.879247421608} F3 77 0.0 1
9 {} {0.138516177287 0.667325769166 0.567806594451} F1 78 0.0 1
9 {} {0.431949136514 0.791741131387 0.662815673892} F2 79 0.0 1
9 {} {0.564276841349 0.688332737176 0.490684414561} 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