iterations/neb0_image04_iter1.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848462748626 0.307200158088 0.0629782634302} Si1 1 0.0 1
14 {} {0.848929358657 0.385163835257 0.444476512151} Si2 2 0.0 1
14 {} {0.0983198757543 0.30709169634 0.192894124761} Si3 3 0.0 1
14 {} {0.0987022510897 0.383180970635 0.317917663948} Si4 4 0.0 1
14 {} {0.856260570916 0.541701131593 0.436874893439} Si5 5 0.0 1
14 {} {0.103210830689 0.537347973665 0.306899108473} Si6 6 0.0 1
14 {} {0.848221794194 0.458394890791 0.0658037488126} Si7 7 0.0 1
14 {} {0.844810747436 0.229330122247 0.442093286522} Si8 8 0.0 1
14 {} {0.0991013993409 0.458327503 0.192607224779} Si9 9 0.0 1
14 {} {0.0947377557334 0.228641491193 0.314022481332} Si10 10 0.0 1
8 {} {0.343905650082 0.591212887934 0.523554854667} O1 11 0.0 1
14 {} {0.350232272083 0.656239171016 0.518571306419} Si11 12 0.0 1
8 {} {0.112213817387 0.589564674237 0.211087439273} O2 13 0.0 1
1 {} {0.0123038931078 0.593615051318 0.151058762407} H1 14 0.0 1
8 {} {0.333847791214 0.177802071669 0.54108465308} O3 15 0.0 1
1 {} {0.932993022045 0.174851065211 0.601624098597} H2 16 0.0 1
8 {} {0.0836861857986 0.176953929881 0.216026220323} O4 17 0.0 1
1 {} {0.182650983316 0.173434542987 0.155854711874} H3 18 0.0 1
14 {} {0.848638796298 0.307720772672 0.564527279026} Si12 19 0.0 1
14 {} {0.849253207475 0.383713488316 0.938923027475} Si13 20 0.0 1
14 {} {0.0985016921273 0.308288269488 0.693817228543} Si14 21 0.0 1
14 {} {0.0996162222864 0.386517353228 0.812490211023} Si15 22 0.0 1
14 {} {0.851057507607 0.537027420022 0.949928739529} Si16 23 0.0 1
14 {} {0.100563309382 0.541583086734 0.821258104845} Si17 24 0.0 1
14 {} {0.850447798087 0.464118254492 0.561846964488} Si18 25 0.0 1
14 {} {0.844799195665 0.228582619328 0.942689383296} Si19 26 0.0 1
14 {} {0.0997971929065 0.464990623445 0.691912484074} Si20 27 0.0 1
14 {} {0.0948666344323 0.229527309278 0.815010753329} Si21 28 0.0 1
8 {} {0.361656824837 0.588999117241 0.0462350669413} O5 29 0.0 1
1 {} {0.261996678208 0.593569128126 0.106573759174} H4 30 0.0 1
8 {} {0.107456568531 0.599179690094 0.756868032708} O6 31 0.0 1
1 {} {0.0541798621981 0.623364633674 0.727224273477} H5 32 0.0 1
8 {} {0.333780712325 0.177002573914 0.0410838687296} O7 33 0.0 1
1 {} {0.932819888624 0.173561515136 0.101308321469} H6 34 0.0 1
8 {} {0.0839897839651 0.178721739388 0.714555584166} O8 35 0.0 1
1 {} {0.183372650096 0.175176332851 0.65456519157} H7 36 0.0 1
14 {} {0.348344795693 0.307185382513 0.0630530992273} Si22 37 0.0 1
14 {} {0.349191148993 0.384711725295 0.443978314615} Si23 38 0.0 1
14 {} {0.598469746679 0.307228231459 0.192757669292} Si24 39 0.0 1
14 {} {0.599356308333 0.3833763485 0.317757506539} Si25 40 0.0 1
14 {} {0.352955346072 0.539363129065 0.434556141334} Si26 41 0.0 1
14 {} {0.605585573993 0.539533160379 0.309917305746} Si27 42 0.0 1
14 {} {0.350920298182 0.45823675727 0.0669651567405} Si28 43 0.0 1
14 {} {0.344758122852 0.229113752292 0.442033293041} Si29 44 0.0 1
14 {} {0.600556430192 0.459492659235 0.195674211706} Si30 45 0.0 1
14 {} {0.594811787325 0.228753099281 0.313933320837} Si31 46 0.0 1
8 {} {0.854879474405 0.593910266172 0.525711127565} O9 47 0.0 1
1 {} {0.944924174049 0.621070863622 0.525963104882} H8 48 0.0 1
8 {} {0.615661929995 0.589559296166 0.208956404188} O10 49 0.0 1
1 {} {0.513654645539 0.59396848869 0.15084306281} H9 50 0.0 1
8 {} {0.833763229218 0.17812074754 0.541423440923} O11 51 0.0 1
1 {} {0.432920384106 0.174507055996 0.601366255369} H10 52 0.0 1
8 {} {0.58398913679 0.177080407486 0.215881811843} O12 53 0.0 1
1 {} {0.682897075704 0.173579350688 0.155637612115} H11 54 0.0 1
14 {} {0.348262642795 0.30743821938 0.564465446656} Si32 55 0.0 1
14 {} {0.349650108073 0.383749631906 0.939268240551} Si33 56 0.0 1
14 {} {0.598403924456 0.307930361471 0.693366723107} Si34 57 0.0 1
14 {} {0.599437447159 0.38586098934 0.812317475619} Si35 58 0.0 1
14 {} {0.350203370195 0.536770963459 0.951570311924} Si36 59 0.0 1
14 {} {0.598576042178 0.539998856229 0.821935309146} Si37 60 0.0 1
14 {} {0.350028141637 0.463164388414 0.562412984588} Si38 61 0.0 1
14 {} {0.344791296044 0.228580690374 0.942797270765} Si39 62 0.0 1
14 {} {0.600345841045 0.464137553442 0.691709904438} Si40 63 0.0 1
14 {} {0.59475494705 0.229341760511 0.814961480477} Si41 64 0.0 1
8 {} {0.862018492028 0.589542651804 0.0440200619118} O13 65 0.0 1
1 {} {0.76248441308 0.593538978076 0.105170632176} H12 66 0.0 1
8 {} {0.59308198049 0.595217820887 0.742868178974} O14 67 0.0 1
14 {} {0.599328965183 0.65998840699 0.740735228081} Si42 68 0.0 1
8 {} {0.833942271901 0.177014505061 0.0410119243018} O15 69 0.0 1
1 {} {0.432806794319 0.17352439408 0.101235257443} H13 70 0.0 1
8 {} {0.583811649952 0.178456543293 0.714753389583} O16 71 0.0 1
1 {} {0.683120170001 0.17507331569 0.654639070575} H14 72 0.0 1
7 {} {0.465030554558 0.685689928213 0.633430629517} N 73 0.0 1
1 {} {0.452134060456 0.736759825021 0.642828891008} H16 74 0.0 1
9 {} {0.800885024169 0.675409269974 0.721474159418} F4 75 0.0 1
9 {} {0.347022439395 0.681102473452 0.391476970829} F5 76 0.0 1
9 {} {0.553648379704 0.680689138539 0.875924152403} F3 77 0.0 1
9 {} {0.14429561468 0.667564207906 0.556233821016} F1 78 0.0 1
9 {} {0.428217229086 0.792690032709 0.665349468267} F2 79 0.0 1
9 {} {0.56273579973 0.744711587641 0.525637880304} 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