./iterations/neb0_image09_iter69.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 {} {0.849724579281 0.307886408418 0.0626844973536} Si1 1 0.0 1
14 {} {0.85013299664 0.385245187654 0.44456521164} Si2 2 0.0 1
14 {} {0.0996706251852 0.307603803663 0.192829483174} Si3 3 0.0 1
14 {} {0.100049452758 0.383586175448 0.318336474537} Si4 4 0.0 1
14 {} {0.861701444393 0.542323082928 0.439288035703} Si5 5 0.0 1
14 {} {0.105223815033 0.537987265519 0.304653541809} Si6 6 0.0 1
14 {} {0.849637256988 0.458858319573 0.0655902271912} Si7 7 0.0 1
14 {} {0.845880465951 0.229862246284 0.442308013302} Si8 8 0.0 1
14 {} {0.100188721061 0.458648649208 0.193015765692} Si9 9 0.0 1
14 {} {0.0957182989423 0.229118194128 0.31374195375} Si10 10 0.0 1
8 {} {0.34190248357 0.592338531405 0.524231087992} O1 11 0.0 1
14 {} {0.354111942659 0.659565756077 0.51742875384} Si11 12 0.0 1
8 {} {0.112682396995 0.589654950287 0.208348343171} O2 13 0.0 1
1 {} {0.0119563004848 0.594157074083 0.148959584502} H1 14 0.0 1
8 {} {0.334858946606 0.178405045071 0.540555204575} O3 15 0.0 1
1 {} {0.933814386702 0.175198343906 0.60105744618} H2 16 0.0 1
8 {} {0.0846453640856 0.177404602115 0.215959193139} O4 17 0.0 1
1 {} {0.18363934872 0.173823156837 0.155829619772} H3 18 0.0 1
14 {} {0.850101003976 0.308110385644 0.565190879859} Si12 19 0.0 1
14 {} {0.850273929356 0.384420344918 0.938227041434} Si13 20 0.0 1
14 {} {0.100132673597 0.30955078708 0.69439403484} Si14 21 0.0 1
14 {} {0.100831199361 0.388267309493 0.81212851519} Si15 22 0.0 1
14 {} {0.851905823337 0.537830280277 0.951215892945} Si16 23 0.0 1
14 {} {0.1034917522 0.543681623845 0.820936308386} Si17 24 0.0 1
14 {} {0.851224061279 0.464299442044 0.560841889084} Si18 25 0.0 1
14 {} {0.846078828962 0.229193907615 0.942598904445} Si19 26 0.0 1
14 {} {0.10133949343 0.466967399888 0.690754451439} Si20 27 0.0 1
14 {} {0.0963420451379 0.230443746675 0.814881512687} Si21 28 0.0 1
8 {} {0.36392018692 0.589183902502 0.0472287885004} O5 29 0.0 1
1 {} {0.263244821612 0.59425337737 0.106793072047} H4 30 0.0 1
8 {} {0.111505000117 0.604413589359 0.778750936864} O6 31 0.0 1
1 {} {0.11464472298 0.625458063037 0.699860934332} H5 32 0.0 1
8 {} {0.334849514511 0.177668766758 0.0411065921311} O7 33 0.0 1
1 {} {0.933901258531 0.173977944613 0.100948300312} H6 34 0.0 1
8 {} {0.0849620377626 0.179864746785 0.713975586401} O8 35 0.0 1
1 {} {0.184529333018 0.175995401634 0.654252269903} H7 36 0.0 1
14 {} {0.34951696972 0.307817834635 0.0627351174993} Si22 37 0.0 1
14 {} {0.350094289753 0.385423134643 0.444320191044} Si23 38 0.0 1
14 {} {0.59953164665 0.308052536708 0.192738204009} Si24 39 0.0 1
14 {} {0.600226800551 0.384037003071 0.318522440625} Si25 40 0.0 1
14 {} {0.354279781905 0.541416056742 0.435513749149} Si26 41 0.0 1
14 {} {0.609621667161 0.541089265261 0.310018654904} Si27 42 0.0 1
14 {} {0.353333869744 0.458606895445 0.0684005920969} Si28 43 0.0 1
14 {} {0.345607771408 0.229887463824 0.442115128723} Si29 44 0.0 1
14 {} {0.603489468039 0.460443522271 0.197347149314} Si30 45 0.0 1
14 {} {0.59578896734 0.229519445484 0.313876280487} Si31 46 0.0 1
8 {} {0.875407099642 0.590580558308 0.538809238165} O9 47 0.0 1
1 {} {0.946594453954 0.622777045181 0.528449623895} H8 48 0.0 1
8 {} {0.617541302547 0.591087925881 0.209334266153} O10 49 0.0 1
1 {} {0.514670068737 0.595672146509 0.152019080466} H9 50 0.0 1
8 {} {0.834689102152 0.178392769456 0.540790274163} O11 51 0.0 1
1 {} {0.434068453117 0.1748205125 0.600563664617} H10 52 0.0 1
8 {} {0.585011527652 0.177866315626 0.215868099954} O12 53 0.0 1
1 {} {0.683995632852 0.174283678787 0.155709978239} H11 54 0.0 1
14 {} {0.349231982854 0.308226308629 0.564460588141} Si32 55 0.0 1
14 {} {0.35054121576 0.384557559728 0.93939308611} Si33 56 0.0 1
14 {} {0.599244305925 0.3087205927 0.693527499619} Si34 57 0.0 1
14 {} {0.599955615165 0.386874117207 0.81221461716} Si35 58 0.0 1
14 {} {0.353435137075 0.536934019582 0.953864324192} Si36 59 0.0 1
14 {} {0.599957441289 0.541682951596 0.819430293786} Si37 60 0.0 1
14 {} {0.351351859507 0.464274807285 0.560769119026} Si38 61 0.0 1
14 {} {0.346243804959 0.229159107556 0.942767407582} Si39 62 0.0 1
14 {} {0.600906361521 0.465147902126 0.691113800884} Si40 63 0.0 1
14 {} {0.595991491099 0.229928605212 0.814603129172} Si41 64 0.0 1
8 {} {0.861135762439 0.590094994563 0.0447444063096} O13 65 0.0 1
1 {} {0.76157218168 0.594767718115 0.105954861956} H12 66 0.0 1
8 {} {0.591648254179 0.597229464405 0.745085117511} O14 67 0.0 1
14 {} {0.586960002167 0.663072686604 0.746163220032} Si42 68 0.0 1
8 {} {0.834888972123 0.177662113118 0.0408614558112} O15 69 0.0 1
1 {} {0.433889251059 0.174124226556 0.101221575766} H13 70 0.0 1
8 {} {0.584914555992 0.179080073709 0.71442219134} O16 71 0.0 1
1 {} {0.684231911378 0.175471473841 0.654403718362} H14 72 0.0 1
7 {} {0.439015055641 0.688600820426 0.648437438894} N 73 0.0 1
1 {} {0.432451293554 0.754193726662 0.656496458105} H16 74 0.0 1
9 {} {0.78168347166 0.681793428682 0.717697581672} F4 75 0.0 1
9 {} {0.265079432911 0.683953893711 0.394415105859} F5 76 0.0 1
9 {} {0.547997573006 0.67852106353 0.886669464019} F3 77 0.0 1
9 {} {0.139635149982 0.660567668891 0.58425853925} F1 78 0.0 1
9 {} {0.437137313672 0.793187687336 0.659279318562} F2 79 0.0 1
9 {} {0.554657879058 0.659585358947 0.451396997709} F6 80 0.0 1
@end
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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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Key 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
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Name string {{}}
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Type string atom
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@data
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