./iterations/neb0_image02_iter57.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848294379579 0.306983687437 0.0632100359035} Si1 1 0.0 1
14 {} {0.848525569015 0.385207454331 0.444845743137} Si2 2 0.0 1
14 {} {0.0981755817078 0.306919641648 0.193125460599} Si3 3 0.0 1
14 {} {0.0983061743811 0.3832006188 0.317998312982} Si4 4 0.0 1
14 {} {0.854783170155 0.540895258526 0.43576054127} Si5 5 0.0 1
14 {} {0.102828553412 0.537239395565 0.307928798071} Si6 6 0.0 1
14 {} {0.850512264823 0.458557443968 0.0647063790429} Si7 7 0.0 1
14 {} {0.844779745404 0.229138787683 0.442066659303} Si8 8 0.0 1
14 {} {0.099316999118 0.458378162024 0.193014096015} Si9 9 0.0 1
14 {} {0.0947053481558 0.228409624798 0.314185376796} Si10 10 0.0 1
8 {} {0.356396198393 0.592211724292 0.519930706349} O1 11 0.0 1
14 {} {0.336867443001 0.656115014261 0.525519263027} Si11 12 0.0 1
8 {} {0.111370161401 0.589715692688 0.212450648011} O2 13 0.0 1
1 {} {0.0116620183133 0.593195368222 0.152042053358} H1 14 0.0 1
8 {} {0.33394323544 0.17778896956 0.541302693199} O3 15 0.0 1
1 {} {0.933058629421 0.174697170128 0.601742243517} H2 16 0.0 1
8 {} {0.0836947509132 0.176729816001 0.216030940426} O4 17 0.0 1
1 {} {0.182662587739 0.173291106387 0.155813267861} H3 18 0.0 1
14 {} {0.848562924778 0.307566681944 0.564521795558} Si12 19 0.0 1
14 {} {0.849257905293 0.383567785512 0.939040007738} Si13 20 0.0 1
14 {} {0.0986871572328 0.307943022756 0.693517123149} Si14 21 0.0 1
14 {} {0.0992547334 0.386044500557 0.812168568566} Si15 22 0.0 1
14 {} {0.850823197408 0.537301974003 0.948874200147} Si16 23 0.0 1
14 {} {0.100697858604 0.541204503017 0.823537469085} Si17 24 0.0 1
14 {} {0.850098112915 0.464018429782 0.562917915606} Si18 25 0.0 1
14 {} {0.844797062926 0.22835759681 0.942596871504} Si19 26 0.0 1
14 {} {0.0988392177742 0.464833329449 0.69325794889} Si20 27 0.0 1
14 {} {0.0949059454715 0.229197027153 0.81496511712} Si21 28 0.0 1
8 {} {0.361966768004 0.588754714361 0.0465398083036} O5 29 0.0 1
1 {} {0.262036926678 0.593468168169 0.106192717148} H4 30 0.0 1
8 {} {0.120465151858 0.597879859145 0.748270975569} O6 31 0.0 1
1 {} {0.0217842820033 0.62183544676 0.738513355729} H5 32 0.0 1
8 {} {0.333802788502 0.176723872026 0.0410425805246} O7 33 0.0 1
1 {} {0.932814862696 0.173376026581 0.101276016796} H6 34 0.0 1
8 {} {0.0839837403905 0.178251263958 0.714765519876} O8 35 0.0 1
1 {} {0.183310172958 0.174842598465 0.654673855042} H7 36 0.0 1
14 {} {0.348075851793 0.306904033199 0.0632426062071} Si22 37 0.0 1
14 {} {0.348490449939 0.385107034381 0.44457392272} Si23 38 0.0 1
14 {} {0.598170517207 0.306906497249 0.192971439232} Si24 39 0.0 1
14 {} {0.598708733757 0.383235654391 0.31780063157} Si25 40 0.0 1
14 {} {0.354664298239 0.538647352315 0.432303568683} Si26 41 0.0 1
14 {} {0.606449707778 0.537558061734 0.307863459469} Si27 42 0.0 1
14 {} {0.349609270941 0.458054507889 0.0665266172944} Si28 43 0.0 1
14 {} {0.344777194475 0.229044905987 0.44199261958} Si29 44 0.0 1
14 {} {0.601135933157 0.45853928943 0.192707246936} Si30 45 0.0 1
14 {} {0.594740924003 0.228446100465 0.314145679483} Si31 46 0.0 1
8 {} {0.848121096888 0.594667531959 0.522406904252} O9 47 0.0 1
1 {} {0.941245113007 0.621330798894 0.518739236411} H8 48 0.0 1
8 {} {0.613915122193 0.589641847418 0.211486708404} O10 49 0.0 1
1 {} {0.512794851983 0.593364839165 0.152199443562} H9 50 0.0 1
8 {} {0.833802186737 0.177945474476 0.541546898595} O11 51 0.0 1
1 {} {0.433119902142 0.17449000588 0.601523307046} H10 52 0.0 1
8 {} {0.583877389586 0.17676211852 0.215996444174} O12 53 0.0 1
1 {} {0.682812210419 0.173363555771 0.155739470855} H11 54 0.0 1
14 {} {0.348482164062 0.307533440985 0.564239405337} Si32 55 0.0 1
14 {} {0.3489664127 0.383477022852 0.939353706905} Si33 56 0.0 1
14 {} {0.598418351098 0.307714212018 0.693394357517} Si34 57 0.0 1
14 {} {0.599052903116 0.385534510001 0.812379816826} Si35 58 0.0 1
14 {} {0.348420074969 0.536464231542 0.951177363904} Si36 59 0.0 1
14 {} {0.59774278942 0.538354265245 0.825607579968} Si37 60 0.0 1
14 {} {0.348782909829 0.463392736208 0.563670538901} Si38 61 0.0 1
14 {} {0.344796840657 0.228320333827 0.942694981058} Si39 62 0.0 1
14 {} {0.599568104595 0.463679553726 0.69216767573} Si40 63 0.0 1
14 {} {0.594750303273 0.229124887726 0.814940457223} Si41 64 0.0 1
8 {} {0.861571188978 0.589700412943 0.0444045417074} O13 65 0.0 1
1 {} {0.761756888714 0.59372849209 0.104802708956} H12 66 0.0 1
8 {} {0.593834238171 0.593449586702 0.744057255971} O14 67 0.0 1
14 {} {0.59963461002 0.657713116412 0.743123075994} Si42 68 0.0 1
8 {} {0.833890372779 0.176772430927 0.0409907526066} O15 69 0.0 1
1 {} {0.432747594189 0.173326526363 0.101296315596} H13 70 0.0 1
8 {} {0.583866880865 0.178137268138 0.714899427903} O16 71 0.0 1
1 {} {0.683178295934 0.174820033293 0.654762835995} H14 72 0.0 1
7 {} {0.459056878723 0.682797777768 0.638637430556} N 73 0.0 1
1 {} {0.452888839214 0.723923735509 0.641608080531} H16 74 0.0 1
9 {} {0.800740533684 0.673778654499 0.72052385155} F4 75 0.0 1
9 {} {0.376075065321 0.680538366059 0.392632280892} F5 76 0.0 1
9 {} {0.560780502975 0.680310795955 0.878215862755} F3 77 0.0 1
9 {} {0.130904133511 0.66855777448 0.541979071578} F1 78 0.0 1
9 {} {0.441246258402 0.792214901782 0.653459066129} F2 79 0.0 1
9 {} {0.57440709368 0.783217888254 0.537121662482} F6 80 0.0 1
@end
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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
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end