iterations/neb0_image08_iter44.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849340551344 0.307670152625 0.0628138803696} Si1 1 0.0 1
14 {} {0.849984813018 0.385158275436 0.444433915807} Si2 2 0.0 1
14 {} {0.0992554503537 0.30745414915 0.192710888068} Si3 3 0.0 1
14 {} {0.0994299574992 0.38343613678 0.317815660979} Si4 4 0.0 1
14 {} {0.858570786909 0.542129500553 0.438621258075} Si5 5 0.0 1
14 {} {0.105298294402 0.538266879916 0.306897775311} Si6 6 0.0 1
14 {} {0.849703313298 0.458654443572 0.0661253326742} Si7 7 0.0 1
14 {} {0.845580167628 0.229754168639 0.442181808255} Si8 8 0.0 1
14 {} {0.100226246969 0.458799959793 0.19367067621} Si9 9 0.0 1
14 {} {0.0953859138959 0.229022120958 0.313743540781} Si10 10 0.0 1
8 {} {0.362404792398 0.595235085766 0.517415016558} O1 11 0.0 1
14 {} {0.350584749299 0.661935075885 0.517505005992} Si11 12 0.0 1
8 {} {0.112290343008 0.58940416031 0.209065337634} O2 13 0.0 1
1 {} {0.0120654863467 0.593895529076 0.149540810836} H1 14 0.0 1
8 {} {0.334684308128 0.17818614024 0.540617885138} O3 15 0.0 1
1 {} {0.933510012055 0.17515046115 0.601156475672} H2 16 0.0 1
8 {} {0.0843336842721 0.177303246449 0.215923556092} O4 17 0.0 1
1 {} {0.183253944937 0.173752781553 0.155817113279} H3 18 0.0 1
14 {} {0.849726143051 0.308009311501 0.564984668421} Si12 19 0.0 1
14 {} {0.849723905006 0.384243772323 0.938889643474} Si13 20 0.0 1
14 {} {0.099621290169 0.309179678132 0.694249873211} Si14 21 0.0 1
14 {} {0.10037433107 0.387742579327 0.812761488562} Si15 22 0.0 1
14 {} {0.851055073516 0.537261338878 0.950813318098} Si16 23 0.0 1
14 {} {0.101857695948 0.543273397993 0.822153700676} Si17 24 0.0 1
14 {} {0.850884945485 0.4640793078 0.561292314531} Si18 25 0.0 1
14 {} {0.845584607115 0.229031448396 0.942605496562} Si19 26 0.0 1
14 {} {0.100495788822 0.466586077508 0.691496167072} Si20 27 0.0 1
14 {} {0.0957546246989 0.230134016102 0.814956262625} Si21 28 0.0 1
8 {} {0.364102712737 0.588949616064 0.0468538510197} O5 29 0.0 1
1 {} {0.263687467292 0.594056380942 0.106190042536} H4 30 0.0 1
8 {} {0.120185171943 0.603539657936 0.778848877236} O6 31 0.0 1
1 {} {0.0912809748239 0.624183852763 0.704996788142} H5 32 0.0 1
8 {} {0.33453050819 0.177523517923 0.0410957019928} O7 33 0.0 1
1 {} {0.933514348127 0.173899933924 0.101035273478} H6 34 0.0 1
8 {} {0.0846637359335 0.179543323693 0.714000210801} O8 35 0.0 1
1 {} {0.184134393644 0.17576388431 0.654264460855} H7 36 0.0 1
14 {} {0.349222652252 0.307730240395 0.062825220476} Si22 37 0.0 1
14 {} {0.34941974962 0.385932444291 0.444399633374} Si23 38 0.0 1
14 {} {0.599280318932 0.307818987689 0.19260421795} Si24 39 0.0 1
14 {} {0.59999211426 0.383735176266 0.318386636814} Si25 40 0.0 1
14 {} {0.356435192472 0.541830001576 0.43349849728} Si26 41 0.0 1
14 {} {0.607945044076 0.539894574018 0.308998662461} Si27 42 0.0 1
14 {} {0.352226772117 0.458578118661 0.0680289268066} Si28 43 0.0 1
14 {} {0.345399444667 0.229637462222 0.441996434115} Si29 44 0.0 1
14 {} {0.602369255259 0.459784355962 0.196312178276} Si30 45 0.0 1
14 {} {0.595549302622 0.229405504761 0.313867978767} Si31 46 0.0 1
8 {} {0.868678697764 0.591550305735 0.535610503322} O9 47 0.0 1
1 {} {0.945939915162 0.622462777892 0.525013841726} H8 48 0.0 1
8 {} {0.615357421388 0.591015722738 0.211489503436} O10 49 0.0 1
1 {} {0.514270013822 0.594939326178 0.152590273788} H9 50 0.0 1
8 {} {0.834418886153 0.178383254105 0.540951727801} O11 51 0.0 1
1 {} {0.433702033701 0.174700046257 0.600763080671} H10 52 0.0 1
8 {} {0.584722190368 0.177766744134 0.215841402623} O12 53 0.0 1
1 {} {0.683635875131 0.174172172923 0.155742124786} H11 54 0.0 1
14 {} {0.349039619141 0.308205915028 0.564460960808} Si32 55 0.0 1
14 {} {0.350399994273 0.384456982826 0.939586958388} Si33 56 0.0 1
14 {} {0.599202494553 0.308462393057 0.693574995} Si34 57 0.0 1
14 {} {0.599772533751 0.386464963234 0.812549364523} Si35 58 0.0 1
14 {} {0.351654635378 0.536837218695 0.952699462598} Si36 59 0.0 1
14 {} {0.599787086672 0.54054464112 0.821407022626} Si37 60 0.0 1
14 {} {0.350719610251 0.46539200906 0.560806184846} Si38 61 0.0 1
14 {} {0.345783908341 0.229018633493 0.942719827896} Si39 62 0.0 1
14 {} {0.60049820218 0.464783032878 0.691427170894} Si40 63 0.0 1
14 {} {0.595595397749 0.229746393675 0.81468559305} Si41 64 0.0 1
8 {} {0.861016277345 0.589744844731 0.0445133912728} O13 65 0.0 1
1 {} {0.762153007757 0.594558214163 0.105151918293} H12 66 0.0 1
8 {} {0.597390158151 0.596376721111 0.745597363277} O14 67 0.0 1
14 {} {0.590180182698 0.661598569621 0.74732242433} Si42 68 0.0 1
8 {} {0.834604592543 0.177521587488 0.0409295200224} O15 69 0.0 1
1 {} {0.433461531109 0.174017999942 0.101211660555} H13 70 0.0 1
8 {} {0.584550100838 0.178918754135 0.714417813979} O16 71 0.0 1
1 {} {0.6837965728 0.175403584637 0.654411596066} H14 72 0.0 1
7 {} {0.438199855825 0.688730542231 0.65322627001} N 73 0.0 1
1 {} {0.436244916101 0.753412474683 0.658203278279} H16 74 0.0 1
9 {} {0.785712580922 0.679459012202 0.718429387821} F4 75 0.0 1
9 {} {0.274893705829 0.680730914199 0.382473166319} F5 76 0.0 1
9 {} {0.55143754067 0.678898735886 0.886781860288} F3 77 0.0 1
9 {} {0.141612248932 0.664081550852 0.575708361909} F1 78 0.0 1
9 {} {0.436214741304 0.78983662109 0.65843546673} F2 79 0.0 1
9 {} {0.556475816474 0.675685418108 0.467055422679} F6 80 0.0 1
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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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Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
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Type string atom
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@data
@end