./iterations/neb0_image04_iter33.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848315105478 0.307124841273 0.0629466981295} Si1 1 0.0 1
14 {} {0.848679761798 0.385123760892 0.444542090446} Si2 2 0.0 1
14 {} {0.0982697215682 0.306996065661 0.192986633804} Si3 3 0.0 1
14 {} {0.0984435945245 0.383135706893 0.317912459205} Si4 4 0.0 1
14 {} {0.855440182498 0.541288129369 0.436827463076} Si5 5 0.0 1
14 {} {0.103859758927 0.537466840616 0.30739497172} Si6 6 0.0 1
14 {} {0.848885913961 0.458306123538 0.0653803987172} Si7 7 0.0 1
14 {} {0.84493638239 0.229304490329 0.442204538998} Si8 8 0.0 1
14 {} {0.0993946186883 0.458331299084 0.192834935724} Si9 9 0.0 1
14 {} {0.0948172155292 0.228552758141 0.313910525472} Si10 10 0.0 1
8 {} {0.358163525023 0.594457693388 0.518033186778} O1 11 0.0 1
14 {} {0.33430352294 0.658846296687 0.525650190661} Si11 12 0.0 1
8 {} {0.111713377026 0.589510325297 0.211536499834} O2 13 0.0 1
1 {} {0.0120430057155 0.593558897004 0.151228962369} H1 14 0.0 1
8 {} {0.333892274431 0.177850639886 0.541201015951} O3 15 0.0 1
1 {} {0.9330524787 0.174737005437 0.601583855977} H2 16 0.0 1
8 {} {0.0836048013004 0.176925666476 0.215915797587} O4 17 0.0 1
1 {} {0.18268229063 0.173317615164 0.155867025477} H3 18 0.0 1
14 {} {0.848717223312 0.307660743783 0.564517578708} Si12 19 0.0 1
14 {} {0.849072729785 0.383600425296 0.938960688075} Si13 20 0.0 1
14 {} {0.0986400990684 0.308078787474 0.69383835633} Si14 21 0.0 1
14 {} {0.099409557638 0.386175754187 0.812665869495} Si15 22 0.0 1
14 {} {0.849063025064 0.537320958824 0.949074054605} Si16 23 0.0 1
14 {} {0.099537384623 0.541811171946 0.82286863037} Si17 24 0.0 1
14 {} {0.850000676786 0.464020226725 0.561808362733} Si18 25 0.0 1
14 {} {0.844985367588 0.228506202635 0.942731566665} Si19 26 0.0 1
14 {} {0.0990205122719 0.465268372128 0.693320531061} Si20 27 0.0 1
14 {} {0.0950254823696 0.229369170883 0.814826239294} Si21 28 0.0 1
8 {} {0.36250701591 0.588645825564 0.0465660869454} O5 29 0.0 1
1 {} {0.262365993282 0.593638456932 0.106005205991} H4 30 0.0 1
8 {} {0.129960730954 0.599303195792 0.753541789501} O6 31 0.0 1
1 {} {0.0334404390321 0.622857392704 0.73197633028} H5 32 0.0 1
8 {} {0.3337076039 0.176967384352 0.0411258847334} O7 33 0.0 1
1 {} {0.932860693573 0.17341887948 0.10121429145} H6 34 0.0 1
8 {} {0.0839057666305 0.178602735231 0.714467747265} O8 35 0.0 1
1 {} {0.183385175754 0.174990880719 0.654593463859} H7 36 0.0 1
14 {} {0.348333689934 0.307085896852 0.0629878689483} Si22 37 0.0 1
14 {} {0.348995289219 0.384986759819 0.444101491275} Si23 38 0.0 1
14 {} {0.598366638163 0.307118270004 0.192938737732} Si24 39 0.0 1
14 {} {0.59921321564 0.383123389734 0.317976006697} Si25 40 0.0 1
14 {} {0.354696689726 0.541109397544 0.43569535662} Si26 41 0.0 1
14 {} {0.605665480591 0.538444255861 0.308550566165} Si27 42 0.0 1
14 {} {0.35049572126 0.458292421012 0.0664679478714} Si28 43 0.0 1
14 {} {0.344933405782 0.229065693413 0.442058633462} Si29 44 0.0 1
14 {} {0.600524439057 0.458794856595 0.194561810052} Si30 45 0.0 1
14 {} {0.594955942492 0.228679353433 0.313859758643} Si31 46 0.0 1
8 {} {0.85277586033 0.59416566479 0.525840241999} O9 47 0.0 1
1 {} {0.942976003672 0.621606433234 0.521328477193} H8 48 0.0 1
8 {} {0.614115087177 0.589736371411 0.211205417761} O10 49 0.0 1
1 {} {0.51335138659 0.593868997141 0.151632202212} H9 50 0.0 1
8 {} {0.833753478155 0.178142434012 0.541490547985} O11 51 0.0 1
1 {} {0.433086891785 0.174413990514 0.601344305287} H10 52 0.0 1
8 {} {0.583914520082 0.177060896702 0.215842478881} O12 53 0.0 1
1 {} {0.682901104862 0.173449812038 0.155708152309} H11 54 0.0 1
14 {} {0.348395996249 0.307461243233 0.564361545952} Si32 55 0.0 1
14 {} {0.349507436524 0.383707924454 0.93950304981} Si33 56 0.0 1
14 {} {0.598508453539 0.307861500347 0.693498602087} Si34 57 0.0 1
14 {} {0.599238266341 0.38584398407 0.812311567982} Si35 58 0.0 1
14 {} {0.347892646828 0.536767919794 0.950895744953} Si36 59 0.0 1
14 {} {0.596364007195 0.54060586236 0.822084811878} Si37 60 0.0 1
14 {} {0.349526960766 0.4639096407 0.562536491972} Si38 61 0.0 1
14 {} {0.344948964082 0.228476000931 0.94282669157} Si39 62 0.0 1
14 {} {0.600102559963 0.464367912503 0.692676647474} Si40 63 0.0 1
14 {} {0.59493142817 0.229240981764 0.814796755229} Si41 64 0.0 1
8 {} {0.861844886974 0.58933743236 0.0445792284832} O13 65 0.0 1
1 {} {0.762253145601 0.593986138004 0.10495119259} H12 66 0.0 1
8 {} {0.594289066924 0.595525031608 0.743742023277} O14 67 0.0 1
14 {} {0.600956032113 0.660710822247 0.739501895239} Si42 68 0.0 1
8 {} {0.833866499074 0.177012787772 0.04106908254} O15 69 0.0 1
1 {} {0.432777186078 0.173393384922 0.101197571505} H13 70 0.0 1
8 {} {0.583779063807 0.178381319958 0.714674943353} O16 71 0.0 1
1 {} {0.683186237424 0.174898458986 0.654687279966} H14 72 0.0 1
7 {} {0.464229312012 0.683454237084 0.633204629652} N 73 0.0 1
1 {} {0.438023327374 0.744164723816 0.652981350888} H16 74 0.0 1
9 {} {0.802782632078 0.674699250558 0.721116409838} F4 75 0.0 1
9 {} {0.362065516077 0.677995701405 0.389055800931} F5 76 0.0 1
9 {} {0.556222915134 0.680147581251 0.875701151259} F3 77 0.0 1
9 {} {0.129184917955 0.668572408681 0.553601207612} F1 78 0.0 1
9 {} {0.417407623886 0.782856562292 0.676118006462} F2 79 0.0 1
9 {} {0.594599756291 0.7468398813 0.506927715141} 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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@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