iterations/neb0_image02_iter68.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848362081151 0.307084214963 0.0632536135949} Si1 1 0.0 1
14 {} {0.848393554822 0.385216781416 0.444823666902} Si2 2 0.0 1
14 {} {0.0982557275601 0.306978714401 0.193210748254} Si3 3 0.0 1
14 {} {0.0981224312429 0.383174053637 0.318204104095} Si4 4 0.0 1
14 {} {0.854814428193 0.540810756343 0.435873493884} Si5 5 0.0 1
14 {} {0.102873487192 0.537116675333 0.307830578596} Si6 6 0.0 1
14 {} {0.850767038677 0.458442258516 0.0647659469659} Si7 7 0.0 1
14 {} {0.844889520251 0.229173285114 0.442106043877} Si8 8 0.0 1
14 {} {0.0992606347605 0.458176150209 0.193008372575} Si9 9 0.0 1
14 {} {0.0948028150139 0.228456116709 0.314188452305} Si10 10 0.0 1
8 {} {0.355931055952 0.592379329035 0.519983361922} O1 11 0.0 1
14 {} {0.33546835488 0.6561794778 0.52552422745} Si11 12 0.0 1
8 {} {0.111040662152 0.589646305833 0.2124818227} O2 13 0.0 1
1 {} {0.011421945245 0.593360854079 0.15206178263} H1 14 0.0 1
8 {} {0.33405130122 0.177847063128 0.541340661325} O3 15 0.0 1
1 {} {0.933180043245 0.174701741962 0.601726963107} H2 16 0.0 1
8 {} {0.0838415155114 0.176771951712 0.216049453529} O4 17 0.0 1
1 {} {0.182772872067 0.173307355304 0.155826319228} H3 18 0.0 1
14 {} {0.848709505696 0.307624286252 0.564551957627} Si12 19 0.0 1
14 {} {0.849446892704 0.38359440508 0.938956036625} Si13 20 0.0 1
14 {} {0.0987929921325 0.307992321958 0.693486422571} Si14 21 0.0 1
14 {} {0.099206565251 0.385991503857 0.812203884288} Si15 22 0.0 1
14 {} {0.85124177634 0.537257099917 0.949382185381} Si16 23 0.0 1
14 {} {0.101061620317 0.541194010085 0.824097078703} Si17 24 0.0 1
14 {} {0.849984000287 0.46393171522 0.562913753733} Si18 25 0.0 1
14 {} {0.844918286412 0.228423217816 0.942591733425} Si19 26 0.0 1
14 {} {0.0987499924836 0.464723901946 0.693322059322} Si20 27 0.0 1
14 {} {0.0950257071674 0.229268059267 0.814902852292} Si21 28 0.0 1
8 {} {0.362073953106 0.588736908247 0.0468598825598} O5 29 0.0 1
1 {} {0.261997729596 0.59356917718 0.106322005486} H4 30 0.0 1
8 {} {0.119143805279 0.597950540773 0.749142663622} O6 31 0.0 1
1 {} {0.019954112345 0.621762134412 0.739116416563} H5 32 0.0 1
8 {} {0.333949864909 0.176737574909 0.0410531589026} O7 33 0.0 1
1 {} {0.932893021584 0.173388805307 0.101243448695} H6 34 0.0 1
8 {} {0.084118887245 0.178303659025 0.714761440906} O8 35 0.0 1
1 {} {0.18343402014 0.174864817606 0.654681733872} H7 36 0.0 1
14 {} {0.348180976794 0.306927593226 0.063269418552} Si22 37 0.0 1
14 {} {0.348626650286 0.384917915502 0.444171491612} Si23 38 0.0 1
14 {} {0.598263733431 0.307033991152 0.193129221395} Si24 39 0.0 1
14 {} {0.59891331187 0.383378666846 0.317776307566} Si25 40 0.0 1
14 {} {0.354311935317 0.538795194811 0.432873401661} Si26 41 0.0 1
14 {} {0.60620391549 0.537531850282 0.308017722927} Si27 42 0.0 1
14 {} {0.349789142121 0.457867559015 0.0669274748967} Si28 43 0.0 1
14 {} {0.344885197895 0.229091306962 0.442011560398} Si29 44 0.0 1
14 {} {0.601599208026 0.458498760846 0.192495159961} Si30 45 0.0 1
14 {} {0.594858630426 0.22849074651 0.314157967902} Si31 46 0.0 1
8 {} {0.848112571635 0.594533008656 0.52266514382} O9 47 0.0 1
1 {} {0.940205122922 0.621467469816 0.517934860673} H8 48 0.0 1
8 {} {0.613964195122 0.589654708539 0.211778268576} O10 49 0.0 1
1 {} {0.512850518011 0.593482964352 0.152545751285} H9 50 0.0 1
8 {} {0.833939623004 0.177963285798 0.541540511127} O11 51 0.0 1
1 {} {0.433263944865 0.174527495624 0.601509915846} H10 52 0.0 1
8 {} {0.584009001501 0.176793905331 0.216035599393} O12 53 0.0 1
1 {} {0.682909768139 0.173385864972 0.155768362417} H11 54 0.0 1
14 {} {0.348556375296 0.307499339955 0.564299631804} Si32 55 0.0 1
14 {} {0.348839417968 0.383459488884 0.939319619193} Si33 56 0.0 1
14 {} {0.598521224879 0.307636668467 0.69329377007} Si34 57 0.0 1
14 {} {0.599145928255 0.385351290945 0.812655912951} Si35 58 0.0 1
14 {} {0.349573355648 0.53638035812 0.951602912215} Si36 59 0.0 1
14 {} {0.598591522091 0.538448071617 0.825488045999} Si37 60 0.0 1
14 {} {0.348786647659 0.463189964717 0.563620562433} Si38 61 0.0 1
14 {} {0.344872133624 0.228338894012 0.942715764114} Si39 62 0.0 1
14 {} {0.599655080143 0.46350198823 0.692453923951} Si40 63 0.0 1
14 {} {0.594813492953 0.229111305538 0.814927566029} Si41 64 0.0 1
8 {} {0.861624326365 0.589832831844 0.0443868543025} O13 65 0.0 1
1 {} {0.761624268008 0.593819040579 0.104581990182} H12 66 0.0 1
8 {} {0.592883700294 0.59354910511 0.744434418455} O14 67 0.0 1
14 {} {0.599310919492 0.657618420331 0.743793505768} Si42 68 0.0 1
8 {} {0.833999185778 0.176820722574 0.0409616208875} O15 69 0.0 1
1 {} {0.432875910096 0.173348210191 0.101316245095} H13 70 0.0 1
8 {} {0.583999453515 0.178125971619 0.714882455382} O16 71 0.0 1
1 {} {0.683311342646 0.174822844097 0.654754429466} H14 72 0.0 1
7 {} {0.458211044487 0.68257422289 0.639029647287} N 73 0.0 1
1 {} {0.450540148874 0.72362761935 0.642745401426} H16 74 0.0 1
9 {} {0.799981979901 0.673649900616 0.71945682882} F4 75 0.0 1
9 {} {0.378512755744 0.680379536521 0.393010842457} F5 76 0.0 1
9 {} {0.560204618988 0.67964380846 0.879167182762} F3 77 0.0 1
9 {} {0.128658096454 0.668001543212 0.541476773394} F1 78 0.0 1
9 {} {0.444803632916 0.792268186753 0.650308045025} F2 79 0.0 1
9 {} {0.57630638108 0.784955458808 0.533110942686} 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
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 20 27 {0 0 0} 0
6 22 6 {0 0 1} 0
7 56 54 {0 0 0} 0
8 3 37 {0 0 0} 0
9 26 60 {0 0 0} 0
10 62 24 {0 0 0} 0
11 17 16 {0 0 0} 0
12 54 43 {0 0 0} 0
13 43 45 {0 0 0} 0
14 25 27 {1 0 0} 0
15 26 21 {0 0 0} 0
16 40 10 {0 0 0} 0
17 44 6 {0 0 0} 0
18 11 77 {0 0 0} 0
19 61 36 {0 0 1} 0
20 0 2 {1 0 0} 0
21 0 38 {0 0 0} 0
22 57 19 {0 0 0} 0
23 13 12 {0 0 0} 0
24 25 0 {0 0 1} 0
25 47 46 {0 0 0} 0
26 75 11 {0 0 0} 0
27 62 60 {0 0 0} 0
28 1 24 {0 0 0} 0
29 7 18 {0 0 0} 0
30 37 54 {0 0 0} 0
31 28 29 {0 0 0} 0
32 57 56 {0 0 0} 0
33 18 56 {0 0 0} 0
34 28 58 {0 0 -1} 0
35 8 42 {0 0 0} 0
36 38 39 {0 0 0} 0
37 67 66 {0 0 0} 0
38 59 66 {0 0 0} 0
39 3 2 {0 0 0} 0
40 57 55 {0 0 0} 0
41 0 19 {0 0 -1} 0
42 27 61 {0 0 0} 0
43 63 25 {0 0 0} 0
44 48 49 {0 0 0} 0
45 54 20 {0 0 0} 0
46 68 33 {0 0 0} 0
47 39 44 {0 0 0} 0
48 62 57 {0 0 0} 0
49 25 68 {0 0 1} 0
50 6 8 {1 0 0} 0
51 53 52 {0 0 0} 0
52 45 52 {0 0 0} 0
53 45 7 {0 0 0} 0
54 72 11 {0 0 0} 0
55 50 7 {0 0 0} 0
56 72 67 {0 0 0} 0
57 34 35 {0 0 0} 0
58 41 48 {0 0 0} 0
59 10 11 {0 0 0} 0
60 8 5 {0 0 0} 0
61 1 39 {0 0 0} 0
62 61 32 {0 0 1} 0
63 14 51 {0 0 0} 0
64 50 15 {0 0 0} 0
65 20 21 {0 0 0} 0
66 78 79 {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 41 44 {0 0 0} 0
84 70 71 {0 0 0} 0
85 16 9 {0 0 0} 0
86 2 9 {0 0 0} 0
87 69 32 {0 0 0} 0
88 39 37 {0 0 0} 0
89 22 64 {0 0 1} 0
90 27 34 {0 0 0} 0
91 20 18 {-1 0 0} 0
92 55 36 {0 0 1} 0
93 43 14 {0 0 0} 0
94 46 4 {0 0 0} 0
95 23 30 {0 0 0} 0
96 60 37 {0 0 0} 0
97 12 5 {0 0 0} 0
98 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