iterations/neb0_image05_iter45.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848667144421 0.307396770948 0.0636348395678} Si1 1 0.0 1
14 {} {0.849461457473 0.385152766741 0.443989402774} Si2 2 0.0 1
14 {} {0.0986275908302 0.307275764663 0.192331865791} Si3 3 0.0 1
14 {} {0.0987615181778 0.38344283234 0.318194906096} Si4 4 0.0 1
14 {} {0.855207697254 0.540553882108 0.436669697646} Si5 5 0.0 1
14 {} {0.102733604783 0.537440181961 0.307616522316} Si6 6 0.0 1
14 {} {0.849755574885 0.458959642068 0.0649186382621} Si7 7 0.0 1
14 {} {0.845140562991 0.229508294015 0.442047924657} Si8 8 0.0 1
14 {} {0.0994819779587 0.458582359036 0.191674204826} Si9 9 0.0 1
14 {} {0.0949810295222 0.22874815335 0.314032645683} Si10 10 0.0 1
8 {} {0.352333614069 0.592561583949 0.521000252939} O1 11 0.0 1
14 {} {0.326679914978 0.654644874432 0.516030416099} Si11 12 0.0 1
8 {} {0.111254353332 0.590204740717 0.212619795642} O2 13 0.0 1
1 {} {0.0122719992678 0.593060821035 0.151145239084} H1 14 0.0 1
8 {} {0.334307656585 0.177926528123 0.54075891782} O3 15 0.0 1
1 {} {0.933240522274 0.175088060612 0.601528271194} H2 16 0.0 1
8 {} {0.083998870177 0.176932427911 0.216195954222} O4 17 0.0 1
1 {} {0.18286410854 0.173669037692 0.155785861324} H3 18 0.0 1
14 {} {0.849067232915 0.307876965061 0.565275038942} Si12 19 0.0 1
14 {} {0.849254445665 0.383858600407 0.93838461372} Si13 20 0.0 1
14 {} {0.0990400904356 0.308567812292 0.693278835111} Si14 21 0.0 1
14 {} {0.0997054637782 0.386905227436 0.813311651509} Si15 22 0.0 1
14 {} {0.849399198845 0.538207333513 0.947104932627} Si16 23 0.0 1
14 {} {0.104472715668 0.542629323541 0.823702594953} Si17 24 0.0 1
14 {} {0.850537056769 0.463809159408 0.563806904222} Si18 25 0.0 1
14 {} {0.845047714315 0.228724960729 0.94257430398} Si19 26 0.0 1
14 {} {0.0989705404264 0.465898607419 0.692423630699} Si20 27 0.0 1
14 {} {0.0952180504025 0.229611798123 0.815104666819} Si21 28 0.0 1
8 {} {0.363334026081 0.589094411149 0.0460196071695} O5 29 0.0 1
1 {} {0.263342391506 0.593458599903 0.105633066307} H4 30 0.0 1
8 {} {0.138441287239 0.600691353966 0.758877874952} O6 31 0.0 1
1 {} {0.0365719762178 0.619694552497 0.730879047578} H5 32 0.0 1
8 {} {0.334132878906 0.177023311158 0.0408683677052} O7 33 0.0 1
1 {} {0.933045841401 0.173778616493 0.101201022084} H6 34 0.0 1
8 {} {0.0843667951192 0.178720819076 0.714663411655} O8 35 0.0 1
1 {} {0.183639702239 0.175422593673 0.654424036965} H7 36 0.0 1
14 {} {0.348758157217 0.307428568678 0.0636672419535} Si22 37 0.0 1
14 {} {0.348743257508 0.385422294096 0.44362535342} Si23 38 0.0 1
14 {} {0.598693212357 0.30741083732 0.192365248157} Si24 39 0.0 1
14 {} {0.599526202455 0.383547363889 0.318659478758} Si25 40 0.0 1
14 {} {0.354300044333 0.537162947172 0.430307840847} Si26 41 0.0 1
14 {} {0.607129573686 0.538338853433 0.308617175027} Si27 42 0.0 1
14 {} {0.350805347651 0.458352645602 0.067684372837} Si28 43 0.0 1
14 {} {0.345033196753 0.229376705553 0.441872983627} Si29 44 0.0 1
14 {} {0.601210457787 0.459101229779 0.19310571421} Si30 45 0.0 1
14 {} {0.595099872546 0.228968790746 0.314164094914} Si31 46 0.0 1
8 {} {0.851910916908 0.593620749738 0.528883203761} O9 47 0.0 1
1 {} {0.940531840073 0.620653118621 0.518268135983} H8 48 0.0 1
8 {} {0.613253938466 0.590881960112 0.213132216389} O10 49 0.0 1
1 {} {0.513299435781 0.593305934861 0.152313293986} H9 50 0.0 1
8 {} {0.834131052093 0.178133281908 0.541103956686} O11 51 0.0 1
1 {} {0.433347657914 0.174771062679 0.601186584261} H10 52 0.0 1
8 {} {0.584305278189 0.17721334786 0.216172128581} O12 53 0.0 1
1 {} {0.683114600246 0.173921855834 0.155732396432} H11 54 0.0 1
14 {} {0.348664082287 0.30790901977 0.564853799502} Si32 55 0.0 1
14 {} {0.34969604709 0.384002034451 0.938996114832} Si33 56 0.0 1
14 {} {0.598730368064 0.308231817188 0.692812061622} Si34 57 0.0 1
14 {} {0.599232065239 0.386152002928 0.813136739133} Si35 58 0.0 1
14 {} {0.349060296426 0.536491661471 0.95163946599} Si36 59 0.0 1
14 {} {0.595683962406 0.539466039876 0.824372384736} Si37 60 0.0 1
14 {} {0.348974214594 0.463654288256 0.564788713827} Si38 61 0.0 1
14 {} {0.345186315668 0.228709096833 0.942693928124} Si39 62 0.0 1
14 {} {0.599985243661 0.46449664799 0.690803886837} Si40 63 0.0 1
14 {} {0.59504685399 0.229461963456 0.814905949729} Si41 64 0.0 1
8 {} {0.860810769338 0.590257938508 0.0441399106209} O13 65 0.0 1
1 {} {0.761971629587 0.593797692351 0.105149121275} H12 66 0.0 1
8 {} {0.58943714817 0.596243878239 0.740606723626} O14 67 0.0 1
14 {} {0.608727979814 0.659114550532 0.735777813682} Si42 68 0.0 1
8 {} {0.834209400335 0.177052456787 0.0407613521103} O15 69 0.0 1
1 {} {0.432979878933 0.173806072366 0.101293596889} H13 70 0.0 1
8 {} {0.584207761451 0.178437616515 0.714876472511} O16 71 0.0 1
1 {} {0.6834182533 0.175264337779 0.654548564403} H14 72 0.0 1
7 {} {0.481191147166 0.685311288533 0.616340261076} N 73 0.0 1
1 {} {0.422831588162 0.75606560744 0.662987779953} H16 74 0.0 1
9 {} {0.805080811812 0.678555923648 0.717486434207} F4 75 0.0 1
9 {} {0.341412985198 0.679780507036 0.38298278187} F5 76 0.0 1
9 {} {0.543940467665 0.683645355602 0.861047976355} F3 77 0.0 1
9 {} {0.135338929039 0.67115711986 0.561957489071} F1 78 0.0 1
9 {} {0.4145567391 0.79091088254 0.681816070086} F2 79 0.0 1
9 {} {0.605117004824 0.71372419708 0.534905550383} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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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