iterations/neb0_image07_iter1.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 {} {0.849149395934 0.307749131058 0.0625118642053} Si1 1 0.0 1
14 {} {0.849780689355 0.385305741649 0.444304416732} Si2 2 0.0 1
14 {} {0.0990524721878 0.307502490402 0.192540442144} Si3 3 0.0 1
14 {} {0.0993814833998 0.383471218821 0.31772346254} Si4 4 0.0 1
14 {} {0.858907482821 0.542690236673 0.438947412484} Si5 5 0.0 1
14 {} {0.103069612666 0.537606053773 0.305246260637} Si6 6 0.0 1
14 {} {0.847265567622 0.458932534431 0.0664083990341} Si7 7 0.0 1
14 {} {0.845530879298 0.229844623779 0.442203479711} Si8 8 0.0 1
14 {} {0.0991930289832 0.458546582011 0.192135568838} Si9 9 0.0 1
14 {} {0.0953339322376 0.229087200424 0.313758689517} Si10 10 0.0 1
8 {} {0.327028738643 0.58965110409 0.528481351982} O1 11 0.0 1
14 {} {0.349208329526 0.655433441908 0.518434377895} Si11 12 0.0 1
8 {} {0.112800821801 0.589634185417 0.209344886988} O2 13 0.0 1
1 {} {0.0128386395189 0.59413975705 0.149480351222} H1 14 0.0 1
8 {} {0.33446983422 0.177995431225 0.540534459069} O3 15 0.0 1
1 {} {0.933440060464 0.175188985795 0.601179570936} H2 16 0.0 1
8 {} {0.0842377511833 0.177349142783 0.215981248732} O4 17 0.0 1
1 {} {0.183196321425 0.173812775274 0.155828037968} H3 18 0.0 1
14 {} {0.849703132144 0.308140354883 0.564892049102} Si12 19 0.0 1
14 {} {0.849403564415 0.384430117441 0.938911524169} Si13 20 0.0 1
14 {} {0.0993595785441 0.309219226319 0.69453335939} Si14 21 0.0 1
14 {} {0.100358044852 0.387758857114 0.812938742982} Si15 22 0.0 1
14 {} {0.852264359487 0.537493820892 0.950520085459} Si16 23 0.0 1
14 {} {0.103015208253 0.54267690524 0.820539083133} Si17 24 0.0 1
14 {} {0.851198081159 0.464363959631 0.560732679017} Si18 25 0.0 1
14 {} {0.845507507226 0.229085604366 0.942561788427} Si19 26 0.0 1
14 {} {0.100855159671 0.466037164205 0.69089109986} Si20 27 0.0 1
14 {} {0.0956693690531 0.230221815547 0.814950030816} Si21 28 0.0 1
8 {} {0.362870505459 0.589422334589 0.0465390113869} O5 29 0.0 1
1 {} {0.262911323109 0.593983959678 0.106921655437} H4 30 0.0 1
8 {} {0.108650675198 0.602133184591 0.769911021317} O6 31 0.0 1
1 {} {0.0873401338996 0.625322052279 0.716310397533} H5 32 0.0 1
8 {} {0.334489416231 0.177583711798 0.0410535026626} O7 33 0.0 1
1 {} {0.933459609894 0.173994632814 0.101114913014} H6 34 0.0 1
8 {} {0.0846876462846 0.179592204283 0.714108366345} O8 35 0.0 1
1 {} {0.184123889627 0.175844189129 0.654236759084} H7 36 0.0 1
14 {} {0.349183325529 0.307769514384 0.0626485953343} Si22 37 0.0 1
14 {} {0.349952137581 0.384661132643 0.443625709729} Si23 38 0.0 1
14 {} {0.599256686896 0.307931576822 0.192532561537} Si24 39 0.0 1
14 {} {0.60024822888 0.384006355067 0.317780982988} Si25 40 0.0 1
14 {} {0.350482623408 0.539815410928 0.435797815628} Si26 41 0.0 1
14 {} {0.605902425354 0.542110966625 0.312607392194} Si27 42 0.0 1
14 {} {0.353267791369 0.458702650908 0.0683546307997} Si28 43 0.0 1
14 {} {0.345211091913 0.229504706627 0.442108269005} Si29 44 0.0 1
14 {} {0.601670864863 0.461108331035 0.198940482805} Si30 45 0.0 1
14 {} {0.595401571977 0.229487678674 0.313898882114} Si31 46 0.0 1
8 {} {0.867207342805 0.592116354377 0.534950394465} O9 47 0.0 1
1 {} {0.950672044732 0.621338581645 0.532863314688} H8 48 0.0 1
8 {} {0.617338400528 0.590561440875 0.208100601185} O10 49 0.0 1
1 {} {0.51484020177 0.595151070542 0.15051243625} H9 50 0.0 1
8 {} {0.834263094917 0.178463527763 0.54097977827} O11 51 0.0 1
1 {} {0.433446354099 0.174672092554 0.60083887393} H10 52 0.0 1
8 {} {0.584644143896 0.177816703906 0.215900389365} O12 53 0.0 1
1 {} {0.683603605446 0.174224166792 0.155749227444} H11 54 0.0 1
14 {} {0.348754087538 0.307710002028 0.564695000397} Si32 55 0.0 1
14 {} {0.350922018462 0.384540656874 0.939460752858} Si33 56 0.0 1
14 {} {0.599110898653 0.308497685875 0.693467313164} Si34 57 0.0 1
14 {} {0.600084967349 0.386561961107 0.812008677526} Si35 58 0.0 1
14 {} {0.352933337899 0.537067032082 0.952957780163} Si36 59 0.0 1
14 {} {0.600041615688 0.541110743615 0.819643841074} Si37 60 0.0 1
14 {} {0.350889602835 0.463112535867 0.561170261456} Si38 61 0.0 1
14 {} {0.34562951343 0.22911267312 0.942726442936} Si39 62 0.0 1
14 {} {0.60110279283 0.464749316729 0.69083128869} Si40 63 0.0 1
14 {} {0.595511348033 0.229841869373 0.814740912415} Si41 64 0.0 1
8 {} {0.862031027215 0.590029835157 0.0437374896261} O13 65 0.0 1
1 {} {0.762943429196 0.59404200154 0.105560345491} H12 66 0.0 1
8 {} {0.594684030898 0.596428914481 0.74286902039} O14 67 0.0 1
14 {} {0.594623204004 0.661791618043 0.740717118738} Si42 68 0.0 1
8 {} {0.834533285707 0.177565555375 0.0409161651441} O15 69 0.0 1
1 {} {0.433501736968 0.174078262622 0.101192216976} H13 70 0.0 1
8 {} {0.584409116805 0.179018725637 0.714459840555} O16 71 0.0 1
1 {} {0.683709013319 0.175542615953 0.654384415045} H14 72 0.0 1
7 {} {0.459289955177 0.686702940904 0.633715946786} N 73 0.0 1
1 {} {0.445783348357 0.745382289325 0.644793741607} H16 74 0.0 1
9 {} {0.794039855101 0.67876779234 0.721844108314} F4 75 0.0 1
9 {} {0.304534576204 0.681914667972 0.395354669049} F5 76 0.0 1
9 {} {0.545248178423 0.680372739542 0.877064514282} F3 77 0.0 1
9 {} {0.142403412867 0.664683548413 0.575094942048} F1 78 0.0 1
9 {} {0.433415690192 0.792295227701 0.663807807058} F2 79 0.0 1
9 {} {0.549568455098 0.692826104803 0.482136030711} F6 80 0.0 1
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end