iterations/neb0_image08_iter4.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849374409529 0.307924877462 0.0623855265547} Si1 1 0.0 1
14 {} {0.850050865221 0.38535271993 0.44425349139} Si2 2 0.0 1
14 {} {0.0992924556706 0.307633275312 0.192412573736} Si3 3 0.0 1
14 {} {0.0995965845626 0.383569132698 0.317658242906} Si4 4 0.0 1
14 {} {0.859793748482 0.542907431917 0.439303608515} Si5 5 0.0 1
14 {} {0.103014457346 0.537662443694 0.304868905987} Si6 6 0.0 1
14 {} {0.846987894671 0.459113846485 0.0666026081121} Si7 7 0.0 1
14 {} {0.845763559727 0.230008008416 0.442227427422} Si8 8 0.0 1
14 {} {0.0992330945975 0.458621161955 0.191979114393} Si9 9 0.0 1
14 {} {0.0955221335131 0.229227672199 0.31368378738} Si10 10 0.0 1
8 {} {0.322793524975 0.589569973195 0.529934703206} O1 11 0.0 1
14 {} {0.346956250826 0.655325946797 0.519593920779} Si11 12 0.0 1
8 {} {0.113010551277 0.589672843342 0.208761153646} O2 13 0.0 1
1 {} {0.0130093627934 0.594305085881 0.148984798155} H1 14 0.0 1
8 {} {0.334669035559 0.178056918137 0.540360976052} O3 15 0.0 1
1 {} {0.933584632155 0.175296851149 0.601037281903} H2 16 0.0 1
8 {} {0.0844135661542 0.177474670536 0.215963593625} O4 17 0.0 1
1 {} {0.183374033349 0.173932882899 0.155819427769} H3 18 0.0 1
14 {} {0.850040629096 0.308271831732 0.565025663169} Si12 19 0.0 1
14 {} {0.849429871813 0.384659234068 0.938911006682} Si13 20 0.0 1
14 {} {0.0996369526036 0.309518724473 0.694736578596} Si14 21 0.0 1
14 {} {0.100602587561 0.388154734046 0.813089688193} Si15 22 0.0 1
14 {} {0.852630681754 0.537622299353 0.950585879591} Si16 23 0.0 1
14 {} {0.103756635976 0.542898745555 0.82051386618} Si17 24 0.0 1
14 {} {0.851420956112 0.464439640528 0.560365723407} Si18 25 0.0 1
14 {} {0.845737879379 0.229245156198 0.942512759964} Si19 26 0.0 1
14 {} {0.101174027651 0.466383006461 0.690560145474} Si20 27 0.0 1
14 {} {0.09592631979 0.230439626124 0.814943045749} Si21 28 0.0 1
8 {} {0.363297805025 0.589578927816 0.0466832968422} O5 29 0.0 1
1 {} {0.263188525875 0.594113107085 0.107026742513} H4 30 0.0 1
8 {} {0.109647864911 0.602111939948 0.777169421919} O6 31 0.0 1
1 {} {0.0974529033222 0.627001676618 0.709711531486} H5 32 0.0 1
8 {} {0.334714206514 0.177768898211 0.0410462797761} O7 33 0.0 1
1 {} {0.933667540379 0.174131792176 0.101052323041} H6 34 0.0 1
8 {} {0.0849085982092 0.179871978905 0.713960556327} O8 35 0.0 1
1 {} {0.184365851916 0.176056384085 0.654133331941} H7 36 0.0 1
14 {} {0.349453988125 0.307957350326 0.0625419310117} Si22 37 0.0 1
14 {} {0.350192729036 0.384650581047 0.44349508138} Si23 38 0.0 1
14 {} {0.599508189458 0.308159375949 0.192437618059} Si24 39 0.0 1
14 {} {0.600533871066 0.384210832558 0.317798061889} Si25 40 0.0 1
14 {} {0.34971671476 0.539744855255 0.435658174043} Si26 41 0.0 1
14 {} {0.606103722216 0.542797571727 0.313554898722} Si27 42 0.0 1
14 {} {0.353999172897 0.458860446531 0.0688087596787} Si28 43 0.0 1
14 {} {0.345355903642 0.229629728201 0.442116154967} Si29 44 0.0 1
14 {} {0.601999130553 0.461619892032 0.199997216775} Si30 45 0.0 1
14 {} {0.59559950611 0.229718930905 0.313903415148} Si31 46 0.0 1
8 {} {0.870967678263 0.591598476335 0.538098341237} O9 47 0.0 1
1 {} {0.952666520643 0.621478430751 0.534997583508} H8 48 0.0 1
8 {} {0.617806283906 0.590961360346 0.207905477842} O10 49 0.0 1
1 {} {0.515168329289 0.595523792695 0.150372679418} H9 50 0.0 1
8 {} {0.834423736976 0.178572532989 0.54083857904} O11 51 0.0 1
1 {} {0.433620899108 0.174724365719 0.600670374814} H10 52 0.0 1
8 {} {0.584853770462 0.178052208603 0.215905071381} O12 53 0.0 1
1 {} {0.683831561115 0.174429479519 0.155783796038} H11 54 0.0 1
14 {} {0.348913050649 0.307799422898 0.564790733305} Si32 55 0.0 1
14 {} {0.351338963581 0.384794701782 0.939523566395} Si33 56 0.0 1
14 {} {0.599342822332 0.308678487016 0.693480967468} Si34 57 0.0 1
14 {} {0.600285690481 0.386790417985 0.811927194355} Si35 58 0.0 1
14 {} {0.353742745992 0.537146437994 0.953265988886} Si36 59 0.0 1
14 {} {0.60056449979 0.541395396639 0.819095646237} Si37 60 0.0 1
14 {} {0.351210364009 0.46309389233 0.560780305636} Si38 61 0.0 1
14 {} {0.345905003772 0.229280875002 0.942690889664} Si39 62 0.0 1
14 {} {0.60134441867 0.464945788176 0.690564034293} Si40 63 0.0 1
14 {} {0.595750092267 0.230000317897 0.814679662148} Si41 64 0.0 1
8 {} {0.862002358282 0.590203529816 0.0437045924785} O13 65 0.0 1
1 {} {0.763153279156 0.594202360435 0.10563750826} H12 66 0.0 1
8 {} {0.595079479635 0.596932575567 0.742719345061} O14 67 0.0 1
14 {} {0.594149409529 0.662195524026 0.741317263867} Si42 68 0.0 1
8 {} {0.834721811673 0.177742124952 0.0408877913333} O15 69 0.0 1
1 {} {0.433723771394 0.174255133305 0.101178161412} H13 70 0.0 1
8 {} {0.584598903437 0.179197468823 0.714361578079} O16 71 0.0 1
1 {} {0.683900126302 0.175690824692 0.654303359011} H14 72 0.0 1
7 {} {0.456591137976 0.687345499229 0.635525142035} N 73 0.0 1
1 {} {0.44348900342 0.749105556207 0.645818081839} H16 74 0.0 1
9 {} {0.791666888319 0.679853216018 0.721877927058} F4 75 0.0 1
9 {} {0.28842627191 0.682284537621 0.394644105806} F5 76 0.0 1
9 {} {0.542403509165 0.680292681016 0.87737653178} F3 77 0.0 1
9 {} {0.141899527634 0.66374179664 0.581165025552} F1 78 0.0 1
9 {} {0.435305965923 0.791059120716 0.662876837903} F2 79 0.0 1
9 {} {0.54869188018 0.6757929661 0.467316894447} 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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end