iterations/neb0_image09_iter51.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 {} {0.849608075774 0.307940527821 0.0625710690378} Si1 1 0.0 1
14 {} {0.850228878742 0.385261478245 0.444364846971} Si2 2 0.0 1
14 {} {0.0995400571797 0.307640334859 0.192575354512} Si3 3 0.0 1
14 {} {0.0997521240675 0.383590227288 0.317839769814} Si4 4 0.0 1
14 {} {0.860289650435 0.542725434122 0.439574638352} Si5 5 0.0 1
14 {} {0.104180870344 0.537919324887 0.305096301581} Si6 6 0.0 1
14 {} {0.848354449624 0.458949917635 0.0662889763067} Si7 7 0.0 1
14 {} {0.845903630262 0.229980671504 0.4422533461} Si8 8 0.0 1
14 {} {0.0996532200409 0.458724080997 0.192744362143} Si9 9 0.0 1
14 {} {0.0956476674812 0.229199501104 0.313639499366} Si10 10 0.0 1
8 {} {0.336859708767 0.591945614207 0.524290885677} O1 11 0.0 1
14 {} {0.351302279986 0.659135558386 0.51758513117} Si11 12 0.0 1
8 {} {0.112986128724 0.589493616178 0.208386186808} O2 13 0.0 1
1 {} {0.0126262916235 0.594320160614 0.149006302535} H1 14 0.0 1
8 {} {0.334884221665 0.178181679912 0.540360982608} O3 15 0.0 1
1 {} {0.933768634248 0.175301490104 0.600999277723} H2 16 0.0 1
8 {} {0.0845887379872 0.177462913375 0.215919094711} O4 17 0.0 1
1 {} {0.183585950935 0.173895699377 0.155798305985} H3 18 0.0 1
14 {} {0.85011273495 0.30820334582 0.565173651118} Si12 19 0.0 1
14 {} {0.849652236635 0.384574261366 0.938789805938} Si13 20 0.0 1
14 {} {0.0999192714172 0.309592797487 0.694632074532} Si14 21 0.0 1
14 {} {0.100698628905 0.388283985264 0.812910858095} Si15 22 0.0 1
14 {} {0.852269651964 0.537631925817 0.951095194828} Si16 23 0.0 1
14 {} {0.103457319002 0.543385359189 0.820657773918} Si17 24 0.0 1
14 {} {0.851207533552 0.464309995772 0.560473517856} Si18 25 0.0 1
14 {} {0.845971233554 0.229284373485 0.942575804929} Si19 26 0.0 1
14 {} {0.101325873876 0.466825384336 0.690497214418} Si20 27 0.0 1
14 {} {0.0961848332106 0.230477372512 0.814950785972} Si21 28 0.0 1
8 {} {0.364033054941 0.589357641718 0.0468485406254} O5 29 0.0 1
1 {} {0.263607141604 0.594173812184 0.106797864074} H4 30 0.0 1
8 {} {0.10971399959 0.604369262379 0.780575724391} O6 31 0.0 1
1 {} {0.110664096713 0.625969908216 0.702709735492} H5 32 0.0 1
8 {} {0.334861736381 0.177782217175 0.0410652983271} O7 33 0.0 1
1 {} {0.933885116589 0.174083435648 0.100978524624} H6 34 0.0 1
8 {} {0.0849669804615 0.179958357939 0.713868937623} O8 35 0.0 1
1 {} {0.184530163567 0.176052284436 0.654159675142} H7 36 0.0 1
14 {} {0.349552556587 0.307974363353 0.0626595116788} Si22 37 0.0 1
14 {} {0.350035856442 0.385335430911 0.443939103124} Si23 38 0.0 1
14 {} {0.599605419937 0.308123734374 0.192495132605} Si24 39 0.0 1
14 {} {0.60049818503 0.384022007002 0.318296717756} Si25 40 0.0 1
14 {} {0.352874307395 0.541149250084 0.434755594867} Si26 41 0.0 1
14 {} {0.608041276764 0.541629580487 0.311114373573} Si27 42 0.0 1
14 {} {0.353573097612 0.458838336437 0.0687434686695} Si28 43 0.0 1
14 {} {0.345537279444 0.22974097237 0.442095893371} Si29 44 0.0 1
14 {} {0.602683106077 0.460817812061 0.198637984583} Si30 45 0.0 1
14 {} {0.595807195468 0.229696716566 0.313873412734} Si31 46 0.0 1
8 {} {0.875064166059 0.590893999912 0.539565631132} O9 47 0.0 1
1 {} {0.950427278309 0.622311747448 0.53162061227} H8 48 0.0 1
8 {} {0.616882714088 0.591370128978 0.209844876891} O10 49 0.0 1
1 {} {0.514828227743 0.595624723349 0.151694672853} H9 50 0.0 1
8 {} {0.834623194557 0.178524456526 0.540759397593} O11 51 0.0 1
1 {} {0.433930431516 0.174730903241 0.600565058371} H10 52 0.0 1
8 {} {0.585017883953 0.17805988551 0.215854957399} O12 53 0.0 1
1 {} {0.684011470638 0.174427999765 0.155741093551} H11 54 0.0 1
14 {} {0.349126312541 0.308098943072 0.564623270896} Si32 55 0.0 1
14 {} {0.350950140216 0.384803299481 0.939694719398} Si33 56 0.0 1
14 {} {0.599373988226 0.308724403947 0.693567073062} Si34 57 0.0 1
14 {} {0.600041396029 0.386825757483 0.812301198684} Si35 58 0.0 1
14 {} {0.353791377366 0.537099261975 0.953448104142} Si36 59 0.0 1
14 {} {0.600832246018 0.54166958398 0.818843014946} Si37 60 0.0 1
14 {} {0.351479748853 0.464304829433 0.5602857337} Si38 61 0.0 1
14 {} {0.346222281806 0.229279976893 0.9427156907} Si39 62 0.0 1
14 {} {0.601201679652 0.465061037093 0.690872072223} Si40 63 0.0 1
14 {} {0.595995899895 0.229988859313 0.814602419344} Si41 64 0.0 1
8 {} {0.861359325626 0.590064979029 0.0441869264132} O13 65 0.0 1
1 {} {0.762428693305 0.594657310343 0.105693591639} H12 66 0.0 1
8 {} {0.594844541998 0.597202997063 0.744176389615} O14 67 0.0 1
14 {} {0.588517331788 0.662933582029 0.745130905589} Si42 68 0.0 1
8 {} {0.834873943691 0.177778584564 0.0408948471722} O15 69 0.0 1
1 {} {0.433855501964 0.174247264389 0.101212744798} H13 70 0.0 1
8 {} {0.584798124853 0.179189018697 0.714305787065} O16 71 0.0 1
1 {} {0.684123113569 0.175602483972 0.654287989856} H14 72 0.0 1
7 {} {0.443384517201 0.689002291099 0.645628671292} N 73 0.0 1
1 {} {0.43804007362 0.752711420324 0.65295491144} H16 74 0.0 1
9 {} {0.78472263497 0.680741392578 0.719443115159} F4 75 0.0 1
9 {} {0.266254037941 0.682866628 0.392485473135} F5 76 0.0 1
9 {} {0.54577639121 0.679243540429 0.884383372133} F3 77 0.0 1
9 {} {0.141003902033 0.661946279524 0.585665524545} F1 78 0.0 1
9 {} {0.436680382232 0.791710833093 0.659763130198} F2 79 0.0 1
9 {} {0.552549263703 0.659423739431 0.452771896104} 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}}}
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@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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Name string {{}}
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Type string atom
UseColor int 0
@end
@data
@end