iterations/neb0_image03_iter39.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848352833556 0.307125112913 0.0629944508823} Si1 1 0.0 1
14 {} {0.848782367781 0.385135175646 0.444660529675} Si2 2 0.0 1
14 {} {0.098320485267 0.307013593527 0.19290188943} Si3 3 0.0 1
14 {} {0.0985396124467 0.383150302571 0.317851232723} Si4 4 0.0 1
14 {} {0.855703277158 0.541334434777 0.436617259854} Si5 5 0.0 1
14 {} {0.104039827637 0.537580012094 0.307783273806} Si6 6 0.0 1
14 {} {0.849182479326 0.458512793273 0.0651945650676} Si7 7 0.0 1
14 {} {0.844986463575 0.22932959713 0.442165127949} Si8 8 0.0 1
14 {} {0.0996715566427 0.458405104842 0.193034799158} Si9 9 0.0 1
14 {} {0.0948489611572 0.228579431049 0.313928165756} Si10 10 0.0 1
8 {} {0.357755848252 0.593538429307 0.52060306617} O1 11 0.0 1
14 {} {0.332183288932 0.657949606305 0.529574771769} Si11 12 0.0 1
8 {} {0.111626801103 0.589605323092 0.211536609158} O2 13 0.0 1
1 {} {0.011992866655 0.593460922777 0.151160714403} H1 14 0.0 1
8 {} {0.333963432235 0.177831587878 0.541159380788} O3 15 0.0 1
1 {} {0.933100765631 0.174770001918 0.601569647709} H2 16 0.0 1
8 {} {0.0836788071699 0.176902385207 0.215936373131} O4 17 0.0 1
1 {} {0.182729979005 0.173357125057 0.155853770726} H3 18 0.0 1
14 {} {0.8487969753 0.307687614407 0.5645710653} Si12 19 0.0 1
14 {} {0.849070658068 0.383614853113 0.93905833671} Si13 20 0.0 1
14 {} {0.0987436897123 0.308133020103 0.693788053177} Si14 21 0.0 1
14 {} {0.0994958407451 0.386313847146 0.812513897235} Si15 22 0.0 1
14 {} {0.849132597832 0.537400510433 0.948761521954} Si16 23 0.0 1
14 {} {0.0999612603569 0.541644254999 0.823437748023} Si17 24 0.0 1
14 {} {0.850132444652 0.464048704187 0.562117185338} Si18 25 0.0 1
14 {} {0.845019146158 0.228527112388 0.942695708788} Si19 26 0.0 1
14 {} {0.0990872275531 0.465287790715 0.693236394215} Si20 27 0.0 1
14 {} {0.0950748946517 0.229389022628 0.814883585914} Si21 28 0.0 1
8 {} {0.362485765228 0.588694678546 0.0466467687823} O5 29 0.0 1
1 {} {0.262480612062 0.593603726252 0.106042841405} H4 30 0.0 1
8 {} {0.1293282124 0.599205543335 0.753477455697} O6 31 0.0 1
1 {} {0.0335686915327 0.62309219061 0.732211110584} H5 32 0.0 1
8 {} {0.333791164657 0.17694883651 0.0411092894199} O7 33 0.0 1
1 {} {0.932914802603 0.173461244487 0.101204648312} H6 34 0.0 1
8 {} {0.0839860870796 0.178584336128 0.71446953016} O8 35 0.0 1
1 {} {0.183451521052 0.175033822324 0.654560538002} H7 36 0.0 1
14 {} {0.348395059401 0.307107689696 0.0630381551413} Si22 37 0.0 1
14 {} {0.348963274114 0.385120960928 0.444332673114} Si23 38 0.0 1
14 {} {0.598397788579 0.307115561151 0.192849694403} Si24 39 0.0 1
14 {} {0.599169635262 0.383170810916 0.317886477123} Si25 40 0.0 1
14 {} {0.354664704602 0.540080466252 0.433934061346} Si26 41 0.0 1
14 {} {0.605637637265 0.538553451127 0.308971959829} Si27 42 0.0 1
14 {} {0.350553300122 0.458362678762 0.0663978524382} Si28 43 0.0 1
14 {} {0.344975655885 0.229098866758 0.442001986116} Si29 44 0.0 1
14 {} {0.600583598301 0.458943957648 0.194685426995} Si30 45 0.0 1
14 {} {0.595012455052 0.228710931161 0.313926540293} Si31 46 0.0 1
8 {} {0.853334091819 0.594085487834 0.526167840498} O9 47 0.0 1
1 {} {0.943302806992 0.621607286483 0.521506837974} H8 48 0.0 1
8 {} {0.614214373654 0.589926507731 0.2112150727} O10 49 0.0 1
1 {} {0.513410603859 0.593880914948 0.151760000967} H9 50 0.0 1
8 {} {0.833818612094 0.178120023858 0.541449253248} O11 51 0.0 1
1 {} {0.433153185595 0.174444859715 0.601319509753} H10 52 0.0 1
8 {} {0.583983474955 0.177059690698 0.215879401065} O12 53 0.0 1
1 {} {0.682955276522 0.173510055998 0.15572986794} H11 54 0.0 1
14 {} {0.348506766973 0.307540045741 0.564396958535} Si32 55 0.0 1
14 {} {0.349556871238 0.383716511734 0.93955005884} Si33 56 0.0 1
14 {} {0.598592184417 0.307912336549 0.693489698218} Si34 57 0.0 1
14 {} {0.59918796641 0.385907518325 0.812204918986} Si35 58 0.0 1
14 {} {0.348331999283 0.536788031252 0.950816678134} Si36 59 0.0 1
14 {} {0.596821852218 0.539833856095 0.823462427381} Si37 60 0.0 1
14 {} {0.349434583363 0.464073840907 0.562600293107} Si38 61 0.0 1
14 {} {0.345007924542 0.22849897196 0.942791545219} Si39 62 0.0 1
14 {} {0.599936310701 0.464389167536 0.692443179343} Si40 63 0.0 1
14 {} {0.594986508889 0.229266092337 0.814837759037} Si41 64 0.0 1
8 {} {0.861779635413 0.58945583333 0.0446651631279} O13 65 0.0 1
1 {} {0.762229436854 0.594015280871 0.104968800374} H12 66 0.0 1
8 {} {0.594770942369 0.594666744853 0.742912366354} O14 67 0.0 1
14 {} {0.597307167801 0.659411267161 0.742662192833} Si42 68 0.0 1
8 {} {0.833935767683 0.176990589177 0.0410371596306} O15 69 0.0 1
1 {} {0.432838460451 0.173447748238 0.101213310096} H13 70 0.0 1
8 {} {0.583857282108 0.178362478785 0.714689441107} O16 71 0.0 1
1 {} {0.683243657031 0.174934493347 0.654669200962} H14 72 0.0 1
7 {} {0.45286624198 0.684023962156 0.64204726859} N 73 0.0 1
1 {} {0.445429151744 0.726018457918 0.646849411218} H16 74 0.0 1
9 {} {0.799201439296 0.674882221096 0.721121999732} F4 75 0.0 1
9 {} {0.362297741018 0.679124722944 0.392474117987} F5 76 0.0 1
9 {} {0.559008120525 0.680350008089 0.879283567512} F3 77 0.0 1
9 {} {0.124110608062 0.668343525058 0.551414753856} F1 78 0.0 1
9 {} {0.447043767543 0.784056659977 0.647812249513} F2 79 0.0 1
9 {} {0.575253489476 0.765271701667 0.517472911938} 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