./iterations/neb0_image09_iter59.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 {} {0.849696390255 0.307866050156 0.0626395303764} Si1 1 0.0 1
14 {} {0.850206535787 0.385203983348 0.444499903302} Si2 2 0.0 1
14 {} {0.0996212972687 0.307590847459 0.192749836557} Si3 3 0.0 1
14 {} {0.100053216791 0.383577616712 0.31815526276} Si4 4 0.0 1
14 {} {0.861372463778 0.542452225112 0.439368689847} Si5 5 0.0 1
14 {} {0.104596948567 0.537961000932 0.304801308054} Si6 6 0.0 1
14 {} {0.849440707081 0.458842496358 0.0657777186419} Si7 7 0.0 1
14 {} {0.845902616035 0.229909251024 0.442317943505} Si8 8 0.0 1
14 {} {0.100065517653 0.458727303628 0.193174528519} Si9 9 0.0 1
14 {} {0.095674764325 0.229141182062 0.313686910862} Si10 10 0.0 1
8 {} {0.339797569183 0.592027063894 0.525226045297} O1 11 0.0 1
14 {} {0.353638630316 0.659205055966 0.516913851079} Si11 12 0.0 1
8 {} {0.112820721309 0.589596657027 0.208290477153} O2 13 0.0 1
1 {} {0.0121629864642 0.594191123912 0.149043564773} H1 14 0.0 1
8 {} {0.334896606729 0.178322389296 0.540475366003} O3 15 0.0 1
1 {} {0.933797551458 0.175237516036 0.601031852533} H2 16 0.0 1
8 {} {0.0846227661023 0.177414010686 0.215927240889} O4 17 0.0 1
1 {} {0.183614084512 0.173840093433 0.155813943562} H3 18 0.0 1
14 {} {0.850093515369 0.308126646427 0.565190006152} Si12 19 0.0 1
14 {} {0.850083570616 0.384424455482 0.938436359858} Si13 20 0.0 1
14 {} {0.100096582905 0.309574633597 0.694512939231} Si14 21 0.0 1
14 {} {0.100831129314 0.388295633629 0.81233538638} Si15 22 0.0 1
14 {} {0.851895254711 0.537740086548 0.951259353118} Si16 23 0.0 1
14 {} {0.103296450739 0.543462779146 0.820924939482} Si17 24 0.0 1
14 {} {0.851185388032 0.464286182468 0.560833035107} Si18 25 0.0 1
14 {} {0.846039379018 0.229225395957 0.942607429773} Si19 26 0.0 1
14 {} {0.10142604282 0.467006370621 0.690713735472} Si20 27 0.0 1
14 {} {0.0963056036631 0.230440659948 0.81492181478} Si21 28 0.0 1
8 {} {0.364024554264 0.589214312156 0.0470872401684} O5 29 0.0 1
1 {} {0.263514231595 0.594223199313 0.106748708403} H4 30 0.0 1
8 {} {0.11075146259 0.604585227742 0.779220874707} O6 31 0.0 1
1 {} {0.113648843004 0.625587280972 0.700785723594} H5 32 0.0 1
8 {} {0.334868101594 0.177712165337 0.0410921599564} O7 33 0.0 1
1 {} {0.933897438967 0.174010004316 0.100952733858} H6 34 0.0 1
8 {} {0.084962660163 0.179884091389 0.713933198961} O8 35 0.0 1
1 {} {0.184510304992 0.175998424402 0.654230240942} H7 36 0.0 1
14 {} {0.349486894602 0.307871329766 0.0626862719011} Si22 37 0.0 1
14 {} {0.349999393652 0.385556909729 0.444512332637} Si23 38 0.0 1
14 {} {0.599537834254 0.308029436828 0.192660153502} Si24 39 0.0 1
14 {} {0.600164057511 0.383973649475 0.318527336077} Si25 40 0.0 1
14 {} {0.354003967364 0.541248239735 0.43481462394} Si26 41 0.0 1
14 {} {0.609584138593 0.541128738685 0.310165221495} Si27 42 0.0 1
14 {} {0.353179894143 0.458701712814 0.068376285595} Si28 43 0.0 1
14 {} {0.34558464075 0.229858015965 0.44215373001} Si29 44 0.0 1
14 {} {0.603214411207 0.46047291446 0.197598212787} Si30 45 0.0 1
14 {} {0.595786385065 0.229559205935 0.313883311366} Si31 46 0.0 1
8 {} {0.875576059634 0.590619758761 0.539030672055} O9 47 0.0 1
1 {} {0.947873081235 0.622736394264 0.529174734897} H8 48 0.0 1
8 {} {0.617368880197 0.59121223211 0.209429785935} O10 49 0.0 1
1 {} {0.514535592668 0.595675894467 0.152068189206} H9 50 0.0 1
8 {} {0.834665258783 0.178431269702 0.540789843097} O11 51 0.0 1
1 {} {0.43401747627 0.174770722593 0.600554958953} H10 52 0.0 1
8 {} {0.585007220109 0.177924384449 0.215831893378} O12 53 0.0 1
1 {} {0.684010078676 0.174333246882 0.155714530513} H11 54 0.0 1
14 {} {0.349194642361 0.308278820348 0.564377470614} Si32 55 0.0 1
14 {} {0.350580749247 0.384629387179 0.939552582647} Si33 56 0.0 1
14 {} {0.599221150849 0.308699420441 0.693548785493} Si34 57 0.0 1
14 {} {0.599869162908 0.386842170715 0.812279341198} Si35 58 0.0 1
14 {} {0.353561064796 0.536971864959 0.953609581318} Si36 59 0.0 1
14 {} {0.600350629038 0.541589689709 0.819241932641} Si37 60 0.0 1
14 {} {0.351319957582 0.464368602824 0.560497293401} Si38 61 0.0 1
14 {} {0.346229404692 0.229218491415 0.942774459886} Si39 62 0.0 1
14 {} {0.600817685709 0.465140096149 0.691059510728} Si40 63 0.0 1
14 {} {0.595992588901 0.229945048734 0.814591246947} Si41 64 0.0 1
8 {} {0.861151113353 0.590057436463 0.0447011324944} O13 65 0.0 1
1 {} {0.761706892065 0.594783282169 0.105849573323} H12 66 0.0 1
8 {} {0.592328889786 0.597272790027 0.744807631525} O14 67 0.0 1
14 {} {0.587142628836 0.663073541528 0.746316328695} Si42 68 0.0 1
8 {} {0.834878263994 0.177700706294 0.0408938974956} O15 69 0.0 1
1 {} {0.433867830916 0.174163908191 0.101213955126} H13 70 0.0 1
8 {} {0.58488390866 0.179109141216 0.714372923278} O16 71 0.0 1
1 {} {0.68418173133 0.175506231104 0.65435664689} H14 72 0.0 1
7 {} {0.440302875433 0.688890185163 0.64712693518} N 73 0.0 1
1 {} {0.434161103854 0.754270498639 0.656260564629} H16 74 0.0 1
9 {} {0.782494422416 0.681469824142 0.717951534149} F4 75 0.0 1
9 {} {0.266229298571 0.683744341084 0.393603407455} F5 76 0.0 1
9 {} {0.547754559469 0.678647091819 0.886917072824} F3 77 0.0 1
9 {} {0.140480265621 0.660938890509 0.584536624698} F1 78 0.0 1
9 {} {0.437143739771 0.792134773324 0.658878887026} F2 79 0.0 1
9 {} {0.553190944262 0.659980588542 0.451280142234} F6 80 0.0 1
@end
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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}}}
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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
IgtJ int 0
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Name string {{}}
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Type string atom
UseColor int 0
@end
@data
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