iterations/neb0_image05_iter8.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848683810382 0.307368673898 0.062898261724} Si1 1 0.0 1
14 {} {0.84919101196 0.385218948354 0.444458080764} Si2 2 0.0 1
14 {} {0.0985617342799 0.307212099641 0.192726752784} Si3 3 0.0 1
14 {} {0.0988819391469 0.383284242178 0.317814174743} Si4 4 0.0 1
14 {} {0.857258806568 0.541548787445 0.436458977179} Si5 5 0.0 1
14 {} {0.103071246216 0.537369765233 0.306705635329} Si6 6 0.0 1
14 {} {0.84786350089 0.45862088644 0.0659950899893} Si7 7 0.0 1
14 {} {0.845038612049 0.229481583533 0.442086539017} Si8 8 0.0 1
14 {} {0.0991758365933 0.45839892502 0.192428348864} Si9 9 0.0 1
14 {} {0.0949305970554 0.228758740034 0.313970828011} Si10 10 0.0 1
8 {} {0.342576191602 0.591967043961 0.524987409645} O1 11 0.0 1
14 {} {0.339806792935 0.656146794372 0.523608101028} Si11 12 0.0 1
8 {} {0.11248602267 0.589640664541 0.210606764206} O2 13 0.0 1
1 {} {0.0124043281971 0.593765015373 0.150524465467} H1 14 0.0 1
8 {} {0.334053106886 0.177887910627 0.540908474386} O3 15 0.0 1
1 {} {0.933140605253 0.174948563084 0.601477235723} H2 16 0.0 1
8 {} {0.0838508177105 0.177093445096 0.216005533904} O4 17 0.0 1
1 {} {0.182833338384 0.173545547029 0.155847078814} H3 18 0.0 1
14 {} {0.84897740719 0.307855189968 0.564696777812} Si12 19 0.0 1
14 {} {0.849264484737 0.38395081957 0.938959853005} Si13 20 0.0 1
14 {} {0.0987766930191 0.308582574634 0.694000472712} Si14 21 0.0 1
14 {} {0.0998519124179 0.386909084469 0.812621935909} Si15 22 0.0 1
14 {} {0.851370192073 0.537062769028 0.949545492173} Si16 23 0.0 1
14 {} {0.100224222937 0.539624907013 0.824331663278} Si17 24 0.0 1
14 {} {0.850687795245 0.464149069263 0.561524747326} Si18 25 0.0 1
14 {} {0.845049409556 0.228720096029 0.942619937279} Si19 26 0.0 1
14 {} {0.100033280734 0.465297432977 0.69154793185} Si20 27 0.0 1
14 {} {0.0951412880829 0.229723861086 0.815003925191} Si21 28 0.0 1
8 {} {0.362245666008 0.58920796765 0.046510687254} O5 29 0.0 1
1 {} {0.262268172042 0.593680736234 0.106585526141} H4 30 0.0 1
8 {} {0.118623453619 0.598082732424 0.765665166726} O6 31 0.0 1
1 {} {0.0553974479107 0.62843347423 0.716560979491} H5 32 0.0 1
8 {} {0.333997492055 0.177201133225 0.041072176245} O7 33 0.0 1
1 {} {0.933028754269 0.173687587721 0.101234010585} H6 34 0.0 1
8 {} {0.0842048548979 0.179012729345 0.71440695559} O8 35 0.0 1
1 {} {0.183610725661 0.175375291515 0.654467991875} H7 36 0.0 1
14 {} {0.348622088738 0.307366683975 0.063002934258} Si22 37 0.0 1
14 {} {0.349452193443 0.384717454349 0.443833000544} Si23 38 0.0 1
14 {} {0.598722455509 0.307460765421 0.192637841225} Si24 39 0.0 1
14 {} {0.599638333462 0.38359728774 0.317768436906} Si25 40 0.0 1
14 {} {0.352267605679 0.538730352272 0.433228545789} Si26 41 0.0 1
14 {} {0.605964827624 0.539940685374 0.310886942236} Si27 42 0.0 1
14 {} {0.351674850167 0.458433904561 0.0674113019015} Si28 43 0.0 1
14 {} {0.344924698926 0.229217649108 0.441974187002} Si29 44 0.0 1
14 {} {0.600831621957 0.459959935718 0.19673908032} Si30 45 0.0 1
14 {} {0.595015101902 0.228970358088 0.313982850553} Si31 46 0.0 1
8 {} {0.857822993812 0.593692839973 0.529548321383} O9 47 0.0 1
1 {} {0.947311052393 0.621339072669 0.527607554554} H8 48 0.0 1
8 {} {0.615934643344 0.590123190473 0.209103459586} O10 49 0.0 1
1 {} {0.513830501327 0.594313765741 0.150574959874} H9 50 0.0 1
8 {} {0.833922709492 0.178248805552 0.541277994806} O11 51 0.0 1
1 {} {0.433107059527 0.174549374909 0.60119307267} H10 52 0.0 1
8 {} {0.584186644084 0.177333590946 0.215890633765} O12 53 0.0 1
1 {} {0.68312548211 0.173774629929 0.155678122519} H11 54 0.0 1
14 {} {0.348424790507 0.307539262056 0.564623729802} Si32 55 0.0 1
14 {} {0.350062830991 0.384013057313 0.939363750878} Si33 56 0.0 1
14 {} {0.598659744405 0.308106815813 0.693335293242} Si34 57 0.0 1
14 {} {0.599612313219 0.386078326867 0.812236261401} Si35 58 0.0 1
14 {} {0.350795301138 0.536777824665 0.951386425324} Si36 59 0.0 1
14 {} {0.598982398455 0.540055388091 0.822244892136} Si37 60 0.0 1
14 {} {0.350365464342 0.463122459366 0.562158390478} Si38 61 0.0 1
14 {} {0.345072490089 0.228724181579 0.942737542614} Si39 62 0.0 1
14 {} {0.600594413928 0.464364547226 0.691395697071} Si40 63 0.0 1
14 {} {0.595004413165 0.229477363217 0.814911425357} Si41 64 0.0 1
8 {} {0.86204050502 0.589759495576 0.0441085058087} O13 65 0.0 1
1 {} {0.762790893665 0.593699210801 0.105111793453} H12 66 0.0 1
8 {} {0.592830257457 0.596062999211 0.742151771103} O14 67 0.0 1
14 {} {0.602396487164 0.660053525793 0.743025759152} Si42 68 0.0 1
8 {} {0.834117745339 0.177207537577 0.0409802164519} O15 69 0.0 1
1 {} {0.433022685329 0.173691376004 0.101214769814} H13 70 0.0 1
8 {} {0.583996403152 0.17864797979 0.714652288268} O16 71 0.0 1
1 {} {0.683316572979 0.175207913352 0.654562186779} H14 72 0.0 1
7 {} {0.4634179142 0.686709271034 0.633644135802} N 73 0.0 1
1 {} {0.446441294987 0.743482219287 0.646076983823} H16 74 0.0 1
9 {} {0.79887531705 0.676580884666 0.721171965762} F4 75 0.0 1
9 {} {0.335427916888 0.681238375579 0.386634572547} F5 76 0.0 1
9 {} {0.550227861366 0.680644220945 0.876051741151} F3 77 0.0 1
9 {} {0.142358924438 0.666619841372 0.562973021659} F1 78 0.0 1
9 {} {0.430895373034 0.788083203121 0.66421073699} F2 79 0.0 1
9 {} {0.563395954886 0.727901591309 0.510084249113} 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
@data
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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