iterations/neb0_image02_iter64.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 {} {0.848327980388 0.307037697975 0.0632226464902} Si1 1 0.0 1
14 {} {0.848460941174 0.385216984247 0.444827072584} Si2 2 0.0 1
14 {} {0.0982229511299 0.306953410655 0.193186381961} Si3 3 0.0 1
14 {} {0.0982203168119 0.383194979353 0.318112671506} Si4 4 0.0 1
14 {} {0.854831992699 0.540829221295 0.435793219039} Si5 5 0.0 1
14 {} {0.102809132512 0.537161324533 0.307824896707} Si6 6 0.0 1
14 {} {0.850650741376 0.458489434988 0.0647598634992} Si7 7 0.0 1
14 {} {0.844832435329 0.229154599731 0.442090208342} Si8 8 0.0 1
14 {} {0.0992381528702 0.458264607637 0.192983785964} Si9 9 0.0 1
14 {} {0.0947538188099 0.228430935599 0.314192157244} Si10 10 0.0 1
8 {} {0.356070434659 0.59230586667 0.519965928936} O1 11 0.0 1
14 {} {0.336243114634 0.656191708342 0.525434379889} Si11 12 0.0 1
8 {} {0.111214233744 0.589674213396 0.212473576139} O2 13 0.0 1
1 {} {0.0115360715211 0.59328536515 0.152045905563} H1 14 0.0 1
8 {} {0.333996742746 0.17782178304 0.541321807602} O3 15 0.0 1
1 {} {0.933113134849 0.174698305695 0.601735664621} H2 16 0.0 1
8 {} {0.0837681910962 0.176751755896 0.21604112118} O4 17 0.0 1
1 {} {0.182713104705 0.173297033792 0.155819973869} H3 18 0.0 1
14 {} {0.848632880208 0.307597803828 0.564538967497} Si12 19 0.0 1
14 {} {0.849361281626 0.383595788994 0.938993951703} Si13 20 0.0 1
14 {} {0.0987390069916 0.307973753151 0.693507874454} Si14 21 0.0 1
14 {} {0.0992136380861 0.386013984383 0.812181897577} Si15 22 0.0 1
14 {} {0.851010524735 0.537267690705 0.949196434736} Si16 23 0.0 1
14 {} {0.100826179999 0.541177160148 0.823883453999} Si17 24 0.0 1
14 {} {0.850040597061 0.463972515922 0.562885326222} Si18 25 0.0 1
14 {} {0.844848738346 0.228385691743 0.942588104128} Si19 26 0.0 1
14 {} {0.0987942342046 0.464741556488 0.693254601289} Si20 27 0.0 1
14 {} {0.094961602252 0.22923382 0.814928661742} Si21 28 0.0 1
8 {} {0.361987126963 0.588744876437 0.0466826081212} O5 29 0.0 1
1 {} {0.261990916021 0.593529726161 0.106284556034} H4 30 0.0 1
8 {} {0.119714881862 0.59789266293 0.748703483432} O6 31 0.0 1
1 {} {0.0208449219492 0.621857172258 0.738739542905} H5 32 0.0 1
8 {} {0.333876784085 0.176731731223 0.0410502293416} O7 33 0.0 1
1 {} {0.932850186805 0.173380015937 0.101263807255} H6 34 0.0 1
8 {} {0.0840534101378 0.178278693735 0.714767380158} O8 35 0.0 1
1 {} {0.183365953608 0.174851485693 0.654679920742} H7 36 0.0 1
14 {} {0.348112770205 0.30691396622 0.0632468970308} Si22 37 0.0 1
14 {} {0.348562421182 0.384991813529 0.444346998256} Si23 38 0.0 1
14 {} {0.598212154801 0.306973217285 0.193063544805} Si24 39 0.0 1
14 {} {0.598799429725 0.383323317316 0.31779766384} Si25 40 0.0 1
14 {} {0.354439716431 0.538766279594 0.432667849724} Si26 41 0.0 1
14 {} {0.606379287078 0.537537370853 0.307896969405} Si27 42 0.0 1
14 {} {0.349686195351 0.457944874994 0.0667780025953} Si28 43 0.0 1
14 {} {0.344820578817 0.229069893415 0.442007729484} Si29 44 0.0 1
14 {} {0.601407843875 0.458507493906 0.192553529922} Si30 45 0.0 1
14 {} {0.594788100684 0.228461823333 0.314155813214} Si31 46 0.0 1
8 {} {0.848311783799 0.594694326377 0.522547739547} O9 47 0.0 1
1 {} {0.940516692609 0.621343939357 0.518364818768} H8 48 0.0 1
8 {} {0.613957957464 0.589641755037 0.211633191215} O10 49 0.0 1
1 {} {0.512806388337 0.593426210067 0.152349059387} H9 50 0.0 1
8 {} {0.83387183159 0.177954867875 0.541544071146} O11 51 0.0 1
1 {} {0.433184595501 0.174507946174 0.601517749694} H10 52 0.0 1
8 {} {0.583942828108 0.176775608668 0.216014751243} O12 53 0.0 1
1 {} {0.682858144779 0.173371490835 0.155751064994} H11 54 0.0 1
14 {} {0.348511487515 0.307516573396 0.564267778187} Si32 55 0.0 1
14 {} {0.348890079359 0.383471920561 0.939320594848} Si33 56 0.0 1
14 {} {0.598456374885 0.307672818087 0.693342552886} Si34 57 0.0 1
14 {} {0.599109359431 0.38543145445 0.812527025357} Si35 58 0.0 1
14 {} {0.349079492571 0.536416981646 0.951417986006} Si36 59 0.0 1
14 {} {0.598261259663 0.538420079881 0.825516225889} Si37 60 0.0 1
14 {} {0.34878920615 0.463249890557 0.563638822697} Si38 61 0.0 1
14 {} {0.344825294129 0.228326110957 0.942700084635} Si39 62 0.0 1
14 {} {0.599616391286 0.463569040622 0.692316144611} Si40 63 0.0 1
14 {} {0.59477106026 0.229118854616 0.814931148031} Si41 64 0.0 1
8 {} {0.861636492588 0.589764608148 0.0443715014221} O13 65 0.0 1
1 {} {0.761680849762 0.593762987558 0.10468042203} H12 66 0.0 1
8 {} {0.593308481041 0.593557456525 0.744246189002} O14 67 0.0 1
14 {} {0.599429062212 0.657698731054 0.74351789671} Si42 68 0.0 1
8 {} {0.833942040378 0.176794697344 0.0409797030343} O15 69 0.0 1
1 {} {0.432809357375 0.173334888613 0.101308409883} H13 70 0.0 1
8 {} {0.583934120749 0.178133736904 0.714893224047} O16 71 0.0 1
1 {} {0.683239251723 0.174820815992 0.654759867642} H14 72 0.0 1
7 {} {0.458923441284 0.682698590994 0.638733959975} N 73 0.0 1
1 {} {0.451667993396 0.723840115419 0.642220138116} H16 74 0.0 1
9 {} {0.800487947273 0.673690914202 0.719902890647} F4 75 0.0 1
9 {} {0.377408816356 0.680454066921 0.392734564548} F5 76 0.0 1
9 {} {0.560423813799 0.679945290499 0.878704248378} F3 77 0.0 1
9 {} {0.129831875054 0.668230420249 0.541763436869} F1 78 0.0 1
9 {} {0.442856538069 0.792257034125 0.652014350703} F2 79 0.0 1
9 {} {0.575377433405 0.784064670573 0.535242695931} 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