iterations/neb0_image09_iter57.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849658700449 0.307890774099 0.0626137405846} Si1 1 0.0 1
14 {} {0.850220171259 0.385219723961 0.44444257835} Si2 2 0.0 1
14 {} {0.0995835400918 0.307608150211 0.192679712931} Si3 3 0.0 1
14 {} {0.0999256583117 0.383578106219 0.318014257994} Si4 4 0.0 1
14 {} {0.860873994771 0.542556412875 0.439446336523} Si5 5 0.0 1
14 {} {0.104412301654 0.537945628868 0.304946066708} Si6 6 0.0 1
14 {} {0.849024013644 0.458874862305 0.0659886013609} Si7 7 0.0 1
14 {} {0.845903052918 0.229938128025 0.442292409613} Si8 8 0.0 1
14 {} {0.0998966992437 0.458734178943 0.193038364331} Si9 9 0.0 1
14 {} {0.0956595654685 0.229163597483 0.313661629018} Si10 10 0.0 1
8 {} {0.338727834183 0.592014765131 0.524822641152} O1 11 0.0 1
14 {} {0.352896483293 0.659158748412 0.516985819012} Si11 12 0.0 1
8 {} {0.112881565738 0.589547990833 0.208318986149} O2 13 0.0 1
1 {} {0.0123622972825 0.594243271312 0.149047315879} H1 14 0.0 1
8 {} {0.334893806396 0.178260420514 0.5404243478} O3 15 0.0 1
1 {} {0.933788138888 0.175264413307 0.601019824813} H2 16 0.0 1
8 {} {0.0846062700973 0.177432324875 0.215923360282} O4 17 0.0 1
1 {} {0.183603534676 0.173860621237 0.155804948126} H3 18 0.0 1
14 {} {0.850094296473 0.308155036582 0.565182267513} Si12 19 0.0 1
14 {} {0.84990173955 0.384478348409 0.938593582402} Si13 20 0.0 1
14 {} {0.100019780573 0.309578462357 0.694567629028} Si14 21 0.0 1
14 {} {0.100776082565 0.388287637916 0.812581847786} Si15 22 0.0 1
14 {} {0.852043042169 0.537689256963 0.951203812555} Si16 23 0.0 1
14 {} {0.103311255248 0.543365062461 0.820844852769} Si17 24 0.0 1
14 {} {0.851185576538 0.46428744499 0.560699293495} Si18 25 0.0 1
14 {} {0.846007453034 0.229249657493 0.942599558888} Si19 26 0.0 1
14 {} {0.101390450055 0.466949783024 0.690644919706} Si20 27 0.0 1
14 {} {0.0962540589769 0.230450876802 0.814937223042} Si21 28 0.0 1
8 {} {0.364051111572 0.58926998172 0.0469870587972} O5 29 0.0 1
1 {} {0.263579508301 0.594199313729 0.106758143001} H4 30 0.0 1
8 {} {0.110282897952 0.60461074244 0.779628221651} O6 31 0.0 1
1 {} {0.112433131407 0.625701662536 0.701665476573} H5 32 0.0 1
8 {} {0.33486479993 0.177740838534 0.0410787469043} O7 33 0.0 1
1 {} {0.933893827439 0.174038460056 0.100964058488} H6 34 0.0 1
8 {} {0.0849603919027 0.179912637266 0.71390694521} O8 35 0.0 1
1 {} {0.184516669753 0.1760160582 0.65420133238} H7 36 0.0 1
14 {} {0.349507719033 0.307914320976 0.0626756210356} Si22 37 0.0 1
14 {} {0.349999228678 0.385500623065 0.444314933294} Si23 38 0.0 1
14 {} {0.599565948964 0.308059523059 0.192591543421} Si24 39 0.0 1
14 {} {0.600292346877 0.383976450138 0.318440636906} Si25 40 0.0 1
14 {} {0.353639113783 0.541228907393 0.434714012481} Si26 41 0.0 1
14 {} {0.608983640026 0.541298925812 0.310498368442} Si27 42 0.0 1
14 {} {0.353302087836 0.458757265481 0.068507362656} Si28 43 0.0 1
14 {} {0.345565810089 0.229806790335 0.4421326157} Si29 44 0.0 1
14 {} {0.6029844758 0.460584920093 0.197984535861} Si30 45 0.0 1
14 {} {0.595796176643 0.22961443382 0.313877732974} Si31 46 0.0 1
8 {} {0.875392104861 0.590724659381 0.53924980212} O9 47 0.0 1
1 {} {0.948947131337 0.622590274334 0.530112474175} H8 48 0.0 1
8 {} {0.617129987371 0.591287889502 0.20963574742} O10 49 0.0 1
1 {} {0.514631842808 0.595649550113 0.151957042672} H9 50 0.0 1
8 {} {0.834645106054 0.178469324573 0.540777203914} O11 51 0.0 1
1 {} {0.433983318616 0.174749479669 0.600561115995} H10 52 0.0 1
8 {} {0.585008359496 0.177980256307 0.215838767309} O12 53 0.0 1
1 {} {0.684013075211 0.174371440134 0.155723515936} H11 54 0.0 1
14 {} {0.349167405271 0.308214749352 0.564463730918} Si32 55 0.0 1
14 {} {0.350715875779 0.384701470756 0.939625705376} Si33 56 0.0 1
14 {} {0.599278564618 0.308704991751 0.693562713175} Si34 57 0.0 1
14 {} {0.599922829375 0.38682571031 0.812307972206} Si35 58 0.0 1
14 {} {0.353643558462 0.537022417711 0.95351637339} Si36 59 0.0 1
14 {} {0.600569511466 0.54160562235 0.819073565981} Si37 60 0.0 1
14 {} {0.351374973687 0.464384597228 0.560377589562} Si38 61 0.0 1
14 {} {0.346225690611 0.229245390563 0.942753080807} Si39 62 0.0 1
14 {} {0.60095855602 0.465108566948 0.69099260487} Si40 63 0.0 1
14 {} {0.595994450972 0.229961054376 0.814593472202} Si41 64 0.0 1
8 {} {0.861220068409 0.590051027947 0.0445074123454} O13 65 0.0 1
1 {} {0.761990792143 0.594741283941 0.10577768927} H12 66 0.0 1
8 {} {0.593413631146 0.597249625761 0.744555141538} O14 67 0.0 1
14 {} {0.587566059651 0.663050646655 0.745921348606} Si42 68 0.0 1
8 {} {0.834874817091 0.177733389157 0.0408954561642} O15 69 0.0 1
1 {} {0.433861265762 0.174196857482 0.101215201808} H13 70 0.0 1
8 {} {0.584845560995 0.179140794977 0.714344635501} O16 71 0.0 1
1 {} {0.684156877987 0.175542947131 0.654325094701} H14 72 0.0 1
7 {} {0.441482657125 0.688986653247 0.64649930133} N 73 0.0 1
1 {} {0.435780192482 0.753605187449 0.655072622113} H16 74 0.0 1
9 {} {0.783284249799 0.68113547427 0.71853003648} F4 75 0.0 1
9 {} {0.266407718078 0.683371310811 0.393131924625} F5 76 0.0 1
9 {} {0.547100182849 0.678870463153 0.886062827479} F3 77 0.0 1
9 {} {0.140811312152 0.661349567558 0.584988001821} F1 78 0.0 1
9 {} {0.436962855234 0.791965023766 0.659140847014} F2 79 0.0 1
9 {} {0.552561833597 0.659831057991 0.451908103701} 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
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 1
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 1
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 3 1 {-1 0 0} 0
6 20 27 {0 0 0} 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 38 {0 0 0} 0
21 0 2 {1 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 33 68 {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 63 61 {0 0 0} 0
67 55 42 {0 0 1} 0
68 38 36 {0 0 0} 0
69 30 31 {0 0 0} 0
70 26 24 {-1 0 0} 0
71 64 65 {0 0 0} 0
72 9 43 {0 0 0} 0
73 76 67 {0 0 0} 0
74 1 18 {0 0 0} 0
75 8 3 {0 0 0} 0
76 7 9 {1 0 0} 0
77 55 21 {0 0 0} 0
78 19 6 {0 0 1} 0
79 44 42 {0 0 0} 0
80 36 2 {0 0 0} 0
81 56 63 {0 0 0} 0
82 70 71 {0 0 0} 0
83 16 9 {0 0 0} 0
84 2 9 {0 0 0} 0
85 69 32 {0 0 0} 0
86 39 37 {0 0 0} 0
87 22 64 {0 0 1} 0
88 27 34 {0 0 0} 0
89 20 18 {-1 0 0} 0
90 55 36 {0 0 1} 0
91 43 14 {0 0 0} 0
92 46 4 {0 0 0} 0
93 23 30 {0 0 0} 0
94 60 37 {0 0 0} 0
95 12 5 {0 0 0} 0
96 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