iterations/neb0_image04_iter68.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 {} {0.848414780301 0.307240001864 0.0630195973968} Si1 1 0.0 1
14 {} {0.848546157317 0.38531739376 0.444929489107} Si2 2 0.0 1
14 {} {0.098425370885 0.307079971947 0.193235948683} Si3 3 0.0 1
14 {} {0.0983331286917 0.383381032513 0.31810215} Si4 4 0.0 1
14 {} {0.856277878163 0.54102166497 0.436860915631} Si5 5 0.0 1
14 {} {0.10291818596 0.537315862596 0.306990736844} Si6 6 0.0 1
14 {} {0.850092547377 0.458880548321 0.0644473874985} Si7 7 0.0 1
14 {} {0.845270779496 0.229287691205 0.442177199991} Si8 8 0.0 1
14 {} {0.0991950870958 0.458367891616 0.192476969794} Si9 9 0.0 1
14 {} {0.0951688480516 0.228546157114 0.314025426448} Si10 10 0.0 1
8 {} {0.353336138104 0.593740079682 0.519769514723} O1 11 0.0 1
14 {} {0.336683016237 0.658195722494 0.521176394575} Si11 12 0.0 1
8 {} {0.110751079852 0.589755646137 0.21188938911} O2 13 0.0 1
1 {} {0.0111045685266 0.593488696475 0.151452784118} H1 14 0.0 1
8 {} {0.334147882637 0.178052081856 0.54118240708} O3 15 0.0 1
1 {} {0.93327737366 0.174665681269 0.601520476385} H2 16 0.0 1
8 {} {0.0838677927492 0.176892684942 0.216010760334} O4 17 0.0 1
1 {} {0.182839625925 0.173249664166 0.155886117074} H3 18 0.0 1
14 {} {0.848942078479 0.307714516344 0.564573109377} Si12 19 0.0 1
14 {} {0.849378809755 0.383930178292 0.93895560425} Si13 20 0.0 1
14 {} {0.099062914132 0.308276330996 0.693776073237} Si14 21 0.0 1
14 {} {0.0992810868231 0.386403097418 0.812173214175} Si15 22 0.0 1
14 {} {0.851184081056 0.537876802388 0.949340261513} Si16 23 0.0 1
14 {} {0.101711586021 0.541688471442 0.824733225548} Si17 24 0.0 1
14 {} {0.849929707566 0.464039317399 0.562803067227} Si18 25 0.0 1
14 {} {0.845188957437 0.228473484752 0.942566585419} Si19 26 0.0 1
14 {} {0.0989173350931 0.465112746721 0.693393792445} Si20 27 0.0 1
14 {} {0.0953171325878 0.229437095253 0.814690949812} Si21 28 0.0 1
8 {} {0.362942416575 0.588907992594 0.047783635178} O5 29 0.0 1
1 {} {0.262125668838 0.593927126196 0.10652027426} H4 30 0.0 1
8 {} {0.123489073558 0.598691295377 0.752284094666} O6 31 0.0 1
1 {} {0.0255591237985 0.622393765446 0.737505154085} H5 32 0.0 1
8 {} {0.333998743705 0.176865514385 0.0410632055231} O7 33 0.0 1
1 {} {0.932994211516 0.173336306333 0.101125089232} H6 34 0.0 1
8 {} {0.08419933775 0.178549951436 0.714576408524} O8 35 0.0 1
1 {} {0.183565064482 0.174917557514 0.654624272274} H7 36 0.0 1
14 {} {0.348297876717 0.306994551364 0.0630214385323} Si22 37 0.0 1
14 {} {0.348824140832 0.385321578052 0.444359489284} Si23 38 0.0 1
14 {} {0.598266277754 0.307205169852 0.193289990305} Si24 39 0.0 1
14 {} {0.599055127119 0.383616660846 0.317873531308} Si25 40 0.0 1
14 {} {0.353637673436 0.539894917764 0.434054550837} Si26 41 0.0 1
14 {} {0.606749533525 0.538176449851 0.308602827921} Si27 42 0.0 1
14 {} {0.350816609869 0.458001918329 0.0670528934982} Si28 43 0.0 1
14 {} {0.345210072206 0.229282233623 0.442018045377} Si29 44 0.0 1
14 {} {0.602060089782 0.458905745978 0.193318566546} Si30 45 0.0 1
14 {} {0.5952173914 0.228598238983 0.314039312284} Si31 46 0.0 1
8 {} {0.85441400668 0.593509960614 0.527517848859} O9 47 0.0 1
1 {} {0.937279331525 0.622709535076 0.517125482728} H8 48 0.0 1
8 {} {0.614372052198 0.590042624335 0.212003554118} O10 49 0.0 1
1 {} {0.513093801628 0.594084780572 0.152857828492} H9 50 0.0 1
8 {} {0.834043366336 0.178071141487 0.541386075942} O11 51 0.0 1
1 {} {0.433387580005 0.174469146644 0.60122283678} H10 52 0.0 1
8 {} {0.584160092994 0.17694549603 0.215990510011} O12 53 0.0 1
1 {} {0.683081424615 0.173385713744 0.155777937648} H11 54 0.0 1
14 {} {0.348649742158 0.307779761305 0.564109722893} Si32 55 0.0 1
14 {} {0.349045586525 0.383609303072 0.939276426739} Si33 56 0.0 1
14 {} {0.598579780208 0.307922484391 0.693407204085} Si34 57 0.0 1
14 {} {0.599186149942 0.385817615777 0.812354878242} Si35 58 0.0 1
14 {} {0.350870779152 0.536735632815 0.952264329349} Si36 59 0.0 1
14 {} {0.598686876663 0.54016935183 0.823870410835} Si37 60 0.0 1
14 {} {0.348912597663 0.463646134924 0.563538231265} Si38 61 0.0 1
14 {} {0.345105725911 0.228383450335 0.942690245552} Si39 62 0.0 1
14 {} {0.599573340973 0.464191699465 0.692624255244} Si40 63 0.0 1
14 {} {0.595058872133 0.229252820814 0.814718399332} Si41 64 0.0 1
8 {} {0.86178240463 0.59016582132 0.0447595278826} O13 65 0.0 1
1 {} {0.761615762152 0.594242043644 0.104749149496} H12 66 0.0 1
8 {} {0.593112287713 0.595375702878 0.742755584099} O14 67 0.0 1
14 {} {0.604718395973 0.659934224228 0.738134430089} Si42 68 0.0 1
8 {} {0.834040618352 0.176936698304 0.0409443425224} O15 69 0.0 1
1 {} {0.432985556956 0.173327846019 0.101224431011} H13 70 0.0 1
8 {} {0.584145335138 0.178308233454 0.714751353095} O16 71 0.0 1
1 {} {0.683470139383 0.174803853589 0.654702798891} H14 72 0.0 1
7 {} {0.472419407497 0.685876863873 0.626633266881} N 73 0.0 1
1 {} {0.432607521899 0.746802170575 0.655982376079} H16 74 0.0 1
9 {} {0.805700182273 0.674616512042 0.719200238722} F4 75 0.0 1
9 {} {0.365435328294 0.678668516896 0.384733376575} F5 76 0.0 1
9 {} {0.557224374656 0.679808360329 0.873406986056} F3 77 0.0 1
9 {} {0.131848758779 0.668765885534 0.546950062594} F1 78 0.0 1
9 {} {0.417592635416 0.784464253127 0.673905424811} F2 79 0.0 1
9 {} {0.585270421377 0.74059318389 0.523409570985} 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