iterations/neb0_image06_iter31.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848957624273 0.307564202662 0.0629994980074} Si1 1 0.0 1
14 {} {0.849468467037 0.385202222428 0.444215604925} Si2 2 0.0 1
14 {} {0.098889761103 0.307301171044 0.192452871788} Si3 3 0.0 1
14 {} {0.0988448962961 0.383447924616 0.317814136687} Si4 4 0.0 1
14 {} {0.856838053085 0.541179080807 0.436544751933} Si5 5 0.0 1
14 {} {0.103189444616 0.537555164236 0.307208650968} Si6 6 0.0 1
14 {} {0.848104464522 0.458851000884 0.0663019723487} Si7 7 0.0 1
14 {} {0.845322697889 0.229677390257 0.442008708337} Si8 8 0.0 1
14 {} {0.0994721533439 0.458553697627 0.191649350702} Si9 9 0.0 1
14 {} {0.0951418241768 0.228923440784 0.313992553635} Si10 10 0.0 1
8 {} {0.35668662385 0.594532699471 0.517083103934} O1 11 0.0 1
14 {} {0.320757689399 0.656819875816 0.521830408021} Si11 12 0.0 1
8 {} {0.111827195925 0.589934906118 0.210902671486} O2 13 0.0 1
1 {} {0.0125011212796 0.593500766819 0.150097403012} H1 14 0.0 1
8 {} {0.334383957801 0.17796232667 0.540719553051} O3 15 0.0 1
1 {} {0.933347694857 0.175143237053 0.601316240746} H2 16 0.0 1
8 {} {0.0840540605629 0.177131596718 0.216000954253} O4 17 0.0 1
1 {} {0.183049136931 0.173737667556 0.15583593096} H3 18 0.0 1
14 {} {0.849378316278 0.307923713761 0.565038502318} Si12 19 0.0 1
14 {} {0.849326926491 0.384236845408 0.938959991269} Si13 20 0.0 1
14 {} {0.0991233020492 0.308754043242 0.693929372424} Si14 21 0.0 1
14 {} {0.0999254043099 0.387061753909 0.813257004729} Si15 22 0.0 1
14 {} {0.850141922074 0.537258495197 0.948546727461} Si16 23 0.0 1
14 {} {0.100197018368 0.541756710462 0.825013220672} Si17 24 0.0 1
14 {} {0.850836984433 0.464063480687 0.561902209063} Si18 25 0.0 1
14 {} {0.845363733008 0.228916121383 0.942472251273} Si19 26 0.0 1
14 {} {0.0997278762796 0.46586620935 0.691599390537} Si20 27 0.0 1
14 {} {0.0954824985904 0.229942168747 0.815049713976} Si21 28 0.0 1
8 {} {0.364149021919 0.589153746102 0.0464316742269} O5 29 0.0 1
1 {} {0.263318764238 0.593572006654 0.105474127549} H4 30 0.0 1
8 {} {0.133744659029 0.603221577459 0.770087035315} O6 31 0.0 1
1 {} {0.0598647110864 0.622740397463 0.717152874843} H5 32 0.0 1
8 {} {0.334203087826 0.17726426323 0.0410337600043} O7 33 0.0 1
1 {} {0.933268798374 0.173870489367 0.101122998058} H6 34 0.0 1
8 {} {0.0844023289117 0.179171181242 0.714241266299} O8 35 0.0 1
1 {} {0.183872419661 0.175634285085 0.654364057969} H7 36 0.0 1
14 {} {0.349048583465 0.307548064022 0.0631142246698} Si22 37 0.0 1
14 {} {0.349501214082 0.385040811543 0.443453861274} Si23 38 0.0 1
14 {} {0.599061177591 0.3076896754 0.192482793069} Si24 39 0.0 1
14 {} {0.600050925719 0.383624711821 0.318408782021} Si25 40 0.0 1
14 {} {0.354227103754 0.539837247795 0.43228961715} Si26 41 0.0 1
14 {} {0.606802919958 0.539496398149 0.310373679007} Si27 42 0.0 1
14 {} {0.352133111248 0.458848389331 0.0679603170809} Si28 43 0.0 1
14 {} {0.345167972901 0.229433231419 0.441832280525} Si29 44 0.0 1
14 {} {0.601324570682 0.459707375385 0.1956554686} Si30 45 0.0 1
14 {} {0.595310084167 0.229272428597 0.314039963689} Si31 46 0.0 1
8 {} {0.858627975718 0.593187410143 0.532692825412} O9 47 0.0 1
1 {} {0.944878161609 0.620938815035 0.524003400119} H8 48 0.0 1
8 {} {0.613804744203 0.591113414835 0.212368835825} O10 49 0.0 1
1 {} {0.513978163951 0.594034149189 0.15142129702} H9 50 0.0 1
8 {} {0.83416024539 0.178279565839 0.541083722153} O11 51 0.0 1
1 {} {0.43344739833 0.174705640521 0.600981017382} H10 52 0.0 1
8 {} {0.584442694504 0.177516797359 0.215932164019} O12 53 0.0 1
1 {} {0.683376920201 0.174061614474 0.155731497567} H11 54 0.0 1
14 {} {0.348734984876 0.307726074229 0.564867997703} Si32 55 0.0 1
14 {} {0.350260258012 0.384372225283 0.939610588632} Si33 56 0.0 1
14 {} {0.598990502631 0.308282816715 0.693274327874} Si34 57 0.0 1
14 {} {0.599678743624 0.386352123248 0.812470520607} Si35 58 0.0 1
14 {} {0.348800708113 0.536705659687 0.950798370804} Si36 59 0.0 1
14 {} {0.597809938618 0.539429696946 0.824821711311} Si37 60 0.0 1
14 {} {0.350352253334 0.463877949238 0.563061440681} Si38 61 0.0 1
14 {} {0.345411041022 0.228905193664 0.94264089059} Si39 62 0.0 1
14 {} {0.601058087518 0.464659197001 0.691381211515} Si40 63 0.0 1
14 {} {0.595312508948 0.229621622945 0.814918425728} Si41 64 0.0 1
8 {} {0.862013208731 0.589867181444 0.0439042889817} O13 65 0.0 1
1 {} {0.762979206484 0.593891167057 0.104540377473} H12 66 0.0 1
8 {} {0.594049495253 0.595948548549 0.74377899549} O14 67 0.0 1
14 {} {0.603778355991 0.659018582587 0.741245234838} Si42 68 0.0 1
8 {} {0.834330948811 0.177293764081 0.0409033932205} O15 69 0.0 1
1 {} {0.433211564265 0.173934950867 0.101211639248} H13 70 0.0 1
8 {} {0.584255261613 0.178686179048 0.714558361719} O16 71 0.0 1
1 {} {0.683584455003 0.175383119678 0.654472383841} H14 72 0.0 1
7 {} {0.468951677448 0.686374863637 0.62299265703} N 73 0.0 1
1 {} {0.435423363929 0.751683818302 0.6534265945} H16 74 0.0 1
9 {} {0.797959757995 0.679045542527 0.719468506288} F4 75 0.0 1
9 {} {0.313208937197 0.677013785882 0.384202014406} F5 76 0.0 1
9 {} {0.545940507798 0.681180294699 0.872084223247} F3 77 0.0 1
9 {} {0.126859342428 0.668657024689 0.572039779236} F1 78 0.0 1
9 {} {0.432222503502 0.788931568282 0.664703578163} F2 79 0.0 1
9 {} {0.584356460543 0.705829762124 0.514397530396} 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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end