iterations/neb0_image04_iter18.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 {} {0.848430286343 0.307165296219 0.0629021571952} Si1 1 0.0 1
14 {} {0.848879607779 0.385149307441 0.444648294796} Si2 2 0.0 1
14 {} {0.0983225956896 0.307045346557 0.192987340057} Si3 3 0.0 1
14 {} {0.0985671684545 0.383183277716 0.317780198357} Si4 4 0.0 1
14 {} {0.856506632617 0.541527275448 0.436400190958} Si5 5 0.0 1
14 {} {0.103157078156 0.537324174724 0.306945691407} Si6 6 0.0 1
14 {} {0.848093892042 0.45841342414 0.0657685894807} Si7 7 0.0 1
14 {} {0.844853038082 0.229328702979 0.442131884472} Si8 8 0.0 1
14 {} {0.0991574150984 0.458325567192 0.192660792101} Si9 9 0.0 1
14 {} {0.0947746289937 0.228606912162 0.313970145821} Si10 10 0.0 1
8 {} {0.353645742344 0.593058627726 0.520805784217} O1 11 0.0 1
14 {} {0.337400342959 0.658391031824 0.524797249617} Si11 12 0.0 1
8 {} {0.112083159009 0.589501213223 0.211312537938} O2 13 0.0 1
1 {} {0.0123248758392 0.593605218655 0.15115357814} H1 14 0.0 1
8 {} {0.333883343701 0.177852571167 0.541126095531} O3 15 0.0 1
1 {} {0.933005960802 0.174802777269 0.601596968978} H2 16 0.0 1
8 {} {0.0836548877494 0.176973144999 0.215964602518} O4 17 0.0 1
1 {} {0.182668227862 0.173388412191 0.155871594828} H3 18 0.0 1
14 {} {0.848696247641 0.307711236722 0.564471823719} Si12 19 0.0 1
14 {} {0.849160507434 0.383749909708 0.939085464815} Si13 20 0.0 1
14 {} {0.098562221082 0.308241991492 0.693959380015} Si14 21 0.0 1
14 {} {0.0995676002087 0.386406686932 0.812357125326} Si15 22 0.0 1
14 {} {0.849232165712 0.536902921638 0.94998697574} Si16 23 0.0 1
14 {} {0.0986065911055 0.540814727107 0.824048944876} Si17 24 0.0 1
14 {} {0.85028383306 0.464024324737 0.561780735847} Si18 25 0.0 1
14 {} {0.844913229632 0.228547356234 0.942692597013} Si19 26 0.0 1
14 {} {0.0993767734425 0.464544780196 0.691815377236} Si20 27 0.0 1
14 {} {0.0949489664204 0.229491293071 0.814890516483} Si21 28 0.0 1
8 {} {0.361854407395 0.588855045628 0.0462870311787} O5 29 0.0 1
1 {} {0.26210901297 0.593580824014 0.106288425181} H4 30 0.0 1
8 {} {0.124013438431 0.598337542694 0.757244969096} O6 31 0.0 1
1 {} {0.0406495736295 0.625789618595 0.725353164574} H5 32 0.0 1
8 {} {0.333756353416 0.177022224516 0.0411193155466} O7 33 0.0 1
1 {} {0.93283916469 0.173504291115 0.101260546645} H6 34 0.0 1
8 {} {0.0839613627699 0.178717796116 0.71450512425} O8 35 0.0 1
1 {} {0.183374643916 0.175110714024 0.654593416796} H7 36 0.0 1
14 {} {0.348343179895 0.307150314557 0.0629905245227} Si22 37 0.0 1
14 {} {0.349145490754 0.384735698721 0.444058603776} Si23 38 0.0 1
14 {} {0.598414026304 0.307207594345 0.192895472502} Si24 39 0.0 1
14 {} {0.599315615324 0.383372927836 0.317717606917} Si25 40 0.0 1
14 {} {0.35326019808 0.539432449777 0.433632381665} Si26 41 0.0 1
14 {} {0.606117852077 0.538801234535 0.309151301355} Si27 42 0.0 1
14 {} {0.351007805128 0.458313291501 0.0669009354735} Si28 43 0.0 1
14 {} {0.344847347176 0.229090411689 0.442020864909} Si29 44 0.0 1
14 {} {0.600525165246 0.459257092394 0.195476826916} Si30 45 0.0 1
14 {} {0.59488165713 0.228723286304 0.313916742505} Si31 46 0.0 1
8 {} {0.853271372435 0.594209074074 0.526303056957} O9 47 0.0 1
1 {} {0.945059476551 0.621243702344 0.524095704938} H8 48 0.0 1
8 {} {0.614662248507 0.589795780324 0.210263456074} O10 49 0.0 1
1 {} {0.513586646199 0.593926891789 0.150909664807} H9 50 0.0 1
8 {} {0.833773304304 0.178163232045 0.541446351414} O11 51 0.0 1
1 {} {0.432977544437 0.174461937035 0.601342521323} H10 52 0.0 1
8 {} {0.58396480223 0.17711056594 0.215848993718} O12 53 0.0 1
1 {} {0.682900748243 0.17352809135 0.155674292484} H11 54 0.0 1
14 {} {0.348297967733 0.307447921591 0.564406133041} Si32 55 0.0 1
14 {} {0.349651043996 0.383780217236 0.939474428731} Si33 56 0.0 1
14 {} {0.598475576395 0.307911891276 0.69347815452} Si34 57 0.0 1
14 {} {0.599341060244 0.385840205157 0.812179415455} Si35 58 0.0 1
14 {} {0.350047085813 0.536697575208 0.951241954229} Si36 59 0.0 1
14 {} {0.598058988347 0.540086151938 0.822800638986} Si37 60 0.0 1
14 {} {0.350080399813 0.463184675153 0.562676463217} Si38 61 0.0 1
14 {} {0.344868097858 0.228538084588 0.942795863117} Si39 62 0.0 1
14 {} {0.600305999093 0.464204015414 0.69199301208} Si40 63 0.0 1
14 {} {0.594841065427 0.229308318525 0.814880658518} Si41 64 0.0 1
8 {} {0.862221026422 0.589438286189 0.0440767945645} O13 65 0.0 1
1 {} {0.762711132365 0.593613195682 0.10478762396} H12 66 0.0 1
8 {} {0.592809115795 0.595237958795 0.742671011966} O14 67 0.0 1
14 {} {0.602457036206 0.660135298555 0.741656170454} Si42 68 0.0 1
8 {} {0.833909686962 0.177047469864 0.0410570087705} O15 69 0.0 1
1 {} {0.432794012255 0.173473090311 0.10121220104} H13 70 0.0 1
8 {} {0.583795610392 0.178460037507 0.714702421986} O16 71 0.0 1
1 {} {0.683143033038 0.17500699168 0.654671217328} H14 72 0.0 1
7 {} {0.462715880186 0.686941770229 0.636079902822} N 73 0.0 1
1 {} {0.445199576502 0.740865253107 0.647130293721} H16 74 0.0 1
9 {} {0.803505358685 0.675325979705 0.720974909746} F4 75 0.0 1
9 {} {0.356140400332 0.679420878917 0.387038915451} F5 76 0.0 1
9 {} {0.553257211603 0.680645460206 0.876631346429} F3 77 0.0 1
9 {} {0.132033539362 0.668020512093 0.5576987798} F1 78 0.0 1
9 {} {0.427175538882 0.784024612829 0.66676200979} F2 79 0.0 1
9 {} {0.576837779028 0.746259315029 0.515964059077} 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
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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