iterations/neb0_image09_iter60.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 {} {0.849708876541 0.307862579263 0.0626464166534} Si1 1 0.0 1
14 {} {0.850195430699 0.385205911773 0.444523980404} Si2 2 0.0 1
14 {} {0.0996376293007 0.307587321362 0.192774497379} Si3 3 0.0 1
14 {} {0.100096137671 0.383582126916 0.318208628827} Si4 4 0.0 1
14 {} {0.861590276129 0.54241955785 0.439332558775} Si5 5 0.0 1
14 {} {0.104640039307 0.537961510502 0.304716368977} Si6 6 0.0 1
14 {} {0.849541983368 0.458843772452 0.0657073945774} Si7 7 0.0 1
14 {} {0.845902293574 0.229899551192 0.442326236404} Si8 8 0.0 1
14 {} {0.100117648265 0.4587192614 0.1931852668} Si9 9 0.0 1
14 {} {0.0956827405027 0.229134356117 0.313699358601} Si10 10 0.0 1
8 {} {0.340264614484 0.592083122118 0.525220362906} O1 11 0.0 1
14 {} {0.353916340366 0.659271500536 0.516956623117} Si11 12 0.0 1
8 {} {0.112810059571 0.589615069451 0.208297452306} O2 13 0.0 1
1 {} {0.0120951136742 0.59417269086 0.149036172222} H1 14 0.0 1
8 {} {0.334893070317 0.178345537664 0.540495444388} O3 15 0.0 1
1 {} {0.933799015669 0.175227744722 0.601035852731} H2 16 0.0 1
8 {} {0.0846279227885 0.177408419812 0.215929255068} O4 17 0.0 1
1 {} {0.183617654964 0.173834954377 0.155818835673} H3 18 0.0 1
14 {} {0.850098265398 0.308119848267 0.565189402513} Si12 19 0.0 1
14 {} {0.850145960558 0.384414895262 0.938375943912} Si13 20 0.0 1
14 {} {0.100123712261 0.309576096393 0.694489158715} Si14 21 0.0 1
14 {} {0.100846301225 0.388297047966 0.812242626278} Si15 22 0.0 1
14 {} {0.851836432589 0.537761458725 0.95126918629} Si16 23 0.0 1
14 {} {0.10333608206 0.543551592058 0.820934564941} Si17 24 0.0 1
14 {} {0.851186978243 0.464297668304 0.560854508603} Si18 25 0.0 1
14 {} {0.84605308934 0.229216670025 0.942607747326} Si19 26 0.0 1
14 {} {0.101430755401 0.467000757946 0.690710669903} Si20 27 0.0 1
14 {} {0.0963246028242 0.230440972746 0.814910965725} Si21 28 0.0 1
8 {} {0.363988541403 0.58919806932 0.047118168222} O5 29 0.0 1
1 {} {0.263462079095 0.594233693301 0.106757057901} H4 30 0.0 1
8 {} {0.110942453083 0.604483398801 0.779237381847} O6 31 0.0 1
1 {} {0.113992883648 0.62557479502 0.700410720314} H5 32 0.0 1
8 {} {0.334866948807 0.177701215714 0.0410982006596} O7 33 0.0 1
1 {} {0.933897843595 0.174001431115 0.100948923047} H6 34 0.0 1
8 {} {0.084963789808 0.179875185131 0.713942097335} O8 35 0.0 1
1 {} {0.184510475826 0.175995949651 0.654240063289} H7 36 0.0 1
14 {} {0.349484496095 0.307854995582 0.0626890708422} Si22 37 0.0 1
14 {} {0.350013277088 0.385538892619 0.44454016393} Si23 38 0.0 1
14 {} {0.599527179548 0.308028039324 0.192686107103} Si24 39 0.0 1
14 {} {0.600130178452 0.383988321332 0.318548360546} Si25 40 0.0 1
14 {} {0.354028802334 0.541277782567 0.434972827761} Si26 41 0.0 1
14 {} {0.609772107935 0.541092385519 0.310089226673} Si27 42 0.0 1
14 {} {0.353178114233 0.458684854496 0.0683501014928} Si28 43 0.0 1
14 {} {0.345589648842 0.229876836781 0.442160839079} Si29 44 0.0 1
14 {} {0.603305481631 0.460461362282 0.19750540271} Si30 45 0.0 1
14 {} {0.595781337522 0.229541504211 0.313885451473} Si31 46 0.0 1
8 {} {0.875581868599 0.590599834598 0.538962081601} O9 47 0.0 1
1 {} {0.947470385546 0.622752481014 0.528899303435} H8 48 0.0 1
8 {} {0.617461570669 0.591179505245 0.209356626569} O10 49 0.0 1
1 {} {0.514526444498 0.595686532955 0.15206711383} H9 50 0.0 1
8 {} {0.834672971938 0.178417867112 0.540793791081} O11 51 0.0 1
1 {} {0.434027721308 0.174782318076 0.600551791553} H10 52 0.0 1
8 {} {0.585008134739 0.177904101723 0.215832770718} O12 53 0.0 1
1 {} {0.684007206154 0.174320235905 0.155712022977} H11 54 0.0 1
14 {} {0.349203468201 0.308289348757 0.564359777767} Si32 55 0.0 1
14 {} {0.350549790785 0.384604407682 0.939518264996} Si33 56 0.0 1
14 {} {0.599206346327 0.308701314736 0.693538853654} Si34 57 0.0 1
14 {} {0.599864984463 0.386857369358 0.812249271391} Si35 58 0.0 1
14 {} {0.353549776054 0.536955329537 0.953664093628} Si36 59 0.0 1
14 {} {0.600261415185 0.541581908398 0.819328238585} Si37 60 0.0 1
14 {} {0.35131879972 0.464314027108 0.560574299169} Si38 61 0.0 1
14 {} {0.346230798344 0.229207331091 0.942780141967} Si39 62 0.0 1
14 {} {0.600791039239 0.465150683511 0.691079907031} Si40 63 0.0 1
14 {} {0.595991468137 0.229940800759 0.81459136915} Si41 64 0.0 1
8 {} {0.861141968104 0.590066271091 0.044740756171} O13 65 0.0 1
1 {} {0.761632556652 0.594786276683 0.105877101799} H12 66 0.0 1
8 {} {0.591933138668 0.597253535075 0.744872991039} O14 67 0.0 1
14 {} {0.587173518652 0.663065986187 0.746371796749} Si42 68 0.0 1
8 {} {0.834879028373 0.177688236655 0.0408918611802} O15 69 0.0 1
1 {} {0.433871559097 0.174153506205 0.101212843361} H13 70 0.0 1
8 {} {0.58489656539 0.179098438386 0.714383383674} O16 71 0.0 1
1 {} {0.684191669182 0.175495946596 0.654369921713} H14 72 0.0 1
7 {} {0.43985037227 0.688803127257 0.647454970592} N 73 0.0 1
1 {} {0.433630703708 0.75444016607 0.656468268248} H16 74 0.0 1
9 {} {0.782420795686 0.681608272552 0.717787218141} F4 75 0.0 1
9 {} {0.265821456885 0.683856524356 0.393753438094} F5 76 0.0 1
9 {} {0.54780980328 0.678597887868 0.88703157019} F3 77 0.0 1
9 {} {0.140158536317 0.660826560571 0.584412652724} F1 78 0.0 1
9 {} {0.437176784146 0.792253908183 0.658901170054} F2 79 0.0 1
9 {} {0.553775343179 0.659933545124 0.45118609628} F6 80 0.0 1
@end
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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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end