iterations/neb0_image02_iter4.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 {} {0.848013070096 0.306836684267 0.0632795160983} Si1 1 0.0 1
14 {} {0.848366243583 0.3850717387 0.444604493395} Si2 2 0.0 1
14 {} {0.0978386510106 0.306820101778 0.193129924503} Si3 3 0.0 1
14 {} {0.0982555637622 0.382992940475 0.318034944786} Si4 4 0.0 1
14 {} {0.854549180788 0.540986900696 0.435399858558} Si5 5 0.0 1
14 {} {0.103301440965 0.537166410191 0.308004875072} Si6 6 0.0 1
14 {} {0.848858143257 0.458047153693 0.0653838940251} Si7 7 0.0 1
14 {} {0.844338123106 0.228991740287 0.442026163555} Si8 8 0.0 1
14 {} {0.0990399701159 0.45818279107 0.19293767443} Si9 9 0.0 1
14 {} {0.094350882338 0.22834724658 0.314190186752} Si10 10 0.0 1
8 {} {0.355441399276 0.592339768861 0.520261430547} O1 11 0.0 1
14 {} {0.349876448365 0.656812255712 0.520657519572} Si11 12 0.0 1
8 {} {0.111835207539 0.589522804253 0.212244694706} O2 13 0.0 1
1 {} {0.0119404744957 0.593269762545 0.15208832466} H1 14 0.0 1
8 {} {0.333441858068 0.177675130603 0.541446381665} O3 15 0.0 1
1 {} {0.932699808619 0.17462827368 0.601914949825} H2 16 0.0 1
8 {} {0.0833211234766 0.176692797028 0.216054130554} O4 17 0.0 1
1 {} {0.182294784453 0.173186081241 0.155872949364} H3 18 0.0 1
14 {} {0.847943471715 0.307444767066 0.564285664103} Si12 19 0.0 1
14 {} {0.849147466788 0.383244157514 0.938942679108} Si13 20 0.0 1
14 {} {0.0979461874818 0.307676338613 0.693350900023} Si14 21 0.0 1
14 {} {0.0991302072992 0.385700757267 0.812186973339} Si15 22 0.0 1
14 {} {0.850251352404 0.536705606707 0.949483225859} Si16 23 0.0 1
14 {} {0.098789903548 0.540811522925 0.821948750087} Si17 24 0.0 1
14 {} {0.84994784799 0.463954524978 0.562552047507} Si18 25 0.0 1
14 {} {0.844336658524 0.228251532187 0.942777963407} Si19 26 0.0 1
14 {} {0.0990978761663 0.464309111447 0.692594586522} Si20 27 0.0 1
14 {} {0.0943428549001 0.229071108232 0.815041701935} Si21 28 0.0 1
8 {} {0.360870820322 0.588724785007 0.0460685765572} O5 29 0.0 1
1 {} {0.261400481757 0.593293989386 0.106328731426} H4 30 0.0 1
8 {} {0.11172140267 0.595748248872 0.748936675656} O6 31 0.0 1
1 {} {0.0274731726306 0.623607540829 0.733661659933} H5 32 0.0 1
8 {} {0.333315755896 0.176620376011 0.0411033457616} O7 33 0.0 1
1 {} {0.932401795782 0.173276138853 0.101433466338} H6 34 0.0 1
8 {} {0.0835318329226 0.178148618289 0.714850458312} O8 35 0.0 1
1 {} {0.182879448363 0.174736357956 0.654782259306} H7 36 0.0 1
14 {} {0.347794858142 0.306799889214 0.0633168347487} Si22 37 0.0 1
14 {} {0.348688277287 0.384745586118 0.444220828805} Si23 38 0.0 1
14 {} {0.597948165763 0.306765282643 0.192910174076} Si24 39 0.0 1
14 {} {0.598762175445 0.382961668993 0.317731313806} Si25 40 0.0 1
14 {} {0.354563008062 0.538980288125 0.433576193106} Si26 41 0.0 1
14 {} {0.605399466443 0.537779030162 0.308152168306} Si27 42 0.0 1
14 {} {0.349360560533 0.45793390531 0.0660298103813} Si28 43 0.0 1
14 {} {0.344461808592 0.228856155525 0.44198522411} Si29 44 0.0 1
14 {} {0.599826430512 0.458430954045 0.193548878948} Si30 45 0.0 1
14 {} {0.594425055037 0.228271521977 0.313954354113} Si31 46 0.0 1
8 {} {0.846565008935 0.5951159522 0.519730870946} O9 47 0.0 1
1 {} {0.941349027115 0.620951926332 0.521391162555} H8 48 0.0 1
8 {} {0.614535505679 0.58893358683 0.209560356979} O10 49 0.0 1
1 {} {0.512848377423 0.593190205343 0.151036436555} H9 50 0.0 1
8 {} {0.833435692215 0.17789526463 0.541714308009} O11 51 0.0 1
1 {} {0.432579105594 0.174398250743 0.601712555971} H10 52 0.0 1
8 {} {0.583555968695 0.176596310954 0.215870589722} O12 53 0.0 1
1 {} {0.68243507844 0.173155305699 0.15556679214} H11 54 0.0 1
14 {} {0.347941373254 0.307259846913 0.564312344917} Si32 55 0.0 1
14 {} {0.3488177698 0.383231252203 0.939152839287} Si33 56 0.0 1
14 {} {0.597947104518 0.307557859064 0.693308327368} Si34 57 0.0 1
14 {} {0.59900961119 0.385399015061 0.812508638896} Si35 58 0.0 1
14 {} {0.348384092526 0.536577007978 0.950580188667} Si36 59 0.0 1
14 {} {0.597616660546 0.539287126246 0.823473252496} Si37 60 0.0 1
14 {} {0.349469568151 0.463194574419 0.563213290252} Si38 61 0.0 1
14 {} {0.344240333303 0.228230120484 0.94284761264} Si39 62 0.0 1
14 {} {0.599844329917 0.463736273508 0.692315042387} Si40 63 0.0 1
14 {} {0.594265065062 0.229013726429 0.815096130068} Si41 64 0.0 1
8 {} {0.862001665471 0.589227852546 0.044241874508} O13 65 0.0 1
1 {} {0.762214437447 0.593209790765 0.104880830753} H12 66 0.0 1
8 {} {0.592036915298 0.59437416074 0.742877844953} O14 67 0.0 1
14 {} {0.602238638865 0.658889059395 0.740513853426} Si42 68 0.0 1
8 {} {0.833553770893 0.176652742333 0.0410748692485} O15 69 0.0 1
1 {} {0.432350235454 0.173159843875 0.101263553059} H13 70 0.0 1
8 {} {0.583418847833 0.17808504072 0.714946763995} O16 71 0.0 1
1 {} {0.68273471546 0.174763907539 0.654808877571} H14 72 0.0 1
7 {} {0.468644048724 0.685566868928 0.633385855252} N 73 0.0 1
1 {} {0.456454684446 0.730140856325 0.641329172007} H16 74 0.0 1
9 {} {0.805477593176 0.673190066408 0.721257913867} F4 75 0.0 1
9 {} {0.375678781087 0.680715251045 0.387539162499} F5 76 0.0 1
9 {} {0.559175100672 0.680899547141 0.875270844339} F3 77 0.0 1
9 {} {0.145236263008 0.669433447524 0.543759696027} F1 78 0.0 1
9 {} {0.424797330418 0.792928497969 0.666368092828} F2 79 0.0 1
9 {} {0.571669261612 0.779053425552 0.554054029239} 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
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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