./iterations/neb0_image08_iter69.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 {} {0.849484918917 0.307667527466 0.0629919512174} Si1 1 0.0 1
14 {} {0.849726785403 0.385225425889 0.444692075179} Si2 2 0.0 1
14 {} {0.0995739006668 0.307459945099 0.193078233985} Si3 3 0.0 1
14 {} {0.0999438098929 0.383517310282 0.318724035232} Si4 4 0.0 1
14 {} {0.860556214889 0.541664439193 0.439047252266} Si5 5 0.0 1
14 {} {0.106333046272 0.538443678363 0.306125331854} Si6 6 0.0 1
14 {} {0.851882703025 0.458640556165 0.0654432315497} Si7 7 0.0 1
14 {} {0.845569595053 0.229685670106 0.442253615655} Si8 8 0.0 1
14 {} {0.100943986295 0.458790598704 0.194519437816} Si9 9 0.0 1
14 {} {0.0954977857593 0.22895223289 0.313872243576} Si10 10 0.0 1
8 {} {0.362682725949 0.595249245329 0.518086362357} O1 11 0.0 1
14 {} {0.354576834055 0.662293067224 0.516503563711} Si11 12 0.0 1
8 {} {0.111542847701 0.589731823959 0.209013630148} O2 13 0.0 1
1 {} {0.010850558411 0.593597084651 0.149230471715} H1 14 0.0 1
8 {} {0.334617658897 0.178603785067 0.540814232332} O3 15 0.0 1
1 {} {0.933577998085 0.175043814606 0.601179412858} H2 16 0.0 1
8 {} {0.0844045093257 0.17726023703 0.216012080626} O4 17 0.0 1
1 {} {0.18334316644 0.173671871533 0.155796743761} H3 18 0.0 1
14 {} {0.849690100285 0.307958393963 0.565026340743} Si12 19 0.0 1
14 {} {0.850597971148 0.384144928215 0.938330788902} Si13 20 0.0 1
14 {} {0.0999753246385 0.309244204011 0.693997229797} Si14 21 0.0 1
14 {} {0.100405821087 0.387818000056 0.811725873596} Si15 22 0.0 1
14 {} {0.850541786177 0.537606215004 0.951009008992} Si16 23 0.0 1
14 {} {0.102730943841 0.543088873284 0.823764111873} Si17 24 0.0 1
14 {} {0.850831117664 0.464100837816 0.561855260523} Si18 25 0.0 1
14 {} {0.845684832246 0.228969210697 0.942664925718} Si19 26 0.0 1
14 {} {0.100424221051 0.466859474178 0.692223515574} Si20 27 0.0 1
14 {} {0.0959205613595 0.23021286844 0.814725111551} Si21 28 0.0 1
8 {} {0.364317296439 0.588734849229 0.0478548773502} O5 29 0.0 1
1 {} {0.26308110788 0.594317902492 0.106367056163} H4 30 0.0 1
8 {} {0.129086489163 0.603025633798 0.775848609639} O6 31 0.0 1
1 {} {0.0909733775175 0.623409748113 0.702783606766} H5 32 0.0 1
8 {} {0.334438705354 0.177373164445 0.0410856565945} O7 33 0.0 1
1 {} {0.933551079579 0.17377246528 0.101016051862} H6 34 0.0 1
8 {} {0.0846410074907 0.179499707669 0.714148013587} O8 35 0.0 1
1 {} {0.184138541271 0.175733074849 0.654312771555} H7 36 0.0 1
14 {} {0.349210190712 0.307480625354 0.0628515190544} Si22 37 0.0 1
14 {} {0.349618346528 0.386206444653 0.444884546887} Si23 38 0.0 1
14 {} {0.599064214243 0.307827874948 0.193117430404} Si24 39 0.0 1
14 {} {0.599615249154 0.383943545234 0.318750845236} Si25 40 0.0 1
14 {} {0.358078001642 0.542596826705 0.43553806774} Si26 41 0.0 1
14 {} {0.610733207731 0.539290154422 0.307388801006} Si27 42 0.0 1
14 {} {0.352093570876 0.458124089506 0.068004672159} Si28 43 0.0 1
14 {} {0.345442132544 0.229980548043 0.442098574966} Si29 44 0.0 1
14 {} {0.603711894908 0.459297913795 0.194601059169} Si30 45 0.0 1
14 {} {0.595489539139 0.229233547511 0.313900773432} Si31 46 0.0 1
8 {} {0.870806489108 0.591239219118 0.535761791976} O9 47 0.0 1
1 {} {0.939851501344 0.62350989185 0.519912709527} H8 48 0.0 1
8 {} {0.616651366925 0.590743084615 0.210635742294} O10 49 0.0 1
1 {} {0.514042091202 0.595043789476 0.152646799752} H9 50 0.0 1
8 {} {0.834407153154 0.178277663017 0.540931837996} O11 51 0.0 1
1 {} {0.43390526362 0.174850857592 0.600738858053} H10 52 0.0 1
8 {} {0.584638423086 0.177591977552 0.215844613801} O12 53 0.0 1
1 {} {0.683632122966 0.174015031667 0.155661480238} H11 54 0.0 1
14 {} {0.349202085591 0.308549124678 0.564132864762} Si32 55 0.0 1
14 {} {0.34977258759 0.384085438874 0.939185634664} Si33 56 0.0 1
14 {} {0.598932773485 0.308442528303 0.693524831156} Si34 57 0.0 1
14 {} {0.599765775744 0.386552164657 0.812388102951} Si35 58 0.0 1
14 {} {0.35173484889 0.53649901929 0.95398243494} Si36 59 0.0 1
14 {} {0.598557758116 0.54094659497 0.821870436614} Si37 60 0.0 1
14 {} {0.350197890653 0.465232161236 0.561817333447} Si38 61 0.0 1
14 {} {0.345754163554 0.228880419106 0.942763957259} Si39 62 0.0 1
14 {} {0.600063981041 0.464913783081 0.691897572017} Si40 63 0.0 1
14 {} {0.595532374792 0.229652435739 0.814565540459} Si41 64 0.0 1
8 {} {0.860769120904 0.589857137417 0.0451328134138} O13 65 0.0 1
1 {} {0.760812512942 0.594771565284 0.105602386711} H12 66 0.0 1
8 {} {0.593078202954 0.596443990265 0.746561910209} O14 67 0.0 1
14 {} {0.587173951106 0.661971813989 0.748018414446} Si42 68 0.0 1
8 {} {0.834588752727 0.177380728923 0.0408343619516} O15 69 0.0 1
1 {} {0.433492202469 0.173872613333 0.101235694224} H13 70 0.0 1
8 {} {0.5846737397 0.178748668858 0.714506050033} O16 71 0.0 1
1 {} {0.683996135268 0.17524054855 0.654419964478} H14 72 0.0 1
7 {} {0.434513139852 0.688095166732 0.653922402702} N 73 0.0 1
1 {} {0.429457378627 0.754200737784 0.662074182485} H16 74 0.0 1
9 {} {0.780887083428 0.680715395044 0.715763214253} F4 75 0.0 1
9 {} {0.275250145303 0.681856722152 0.385294714964} F5 76 0.0 1
9 {} {0.5524044734 0.677854951454 0.888646964373} F3 77 0.0 1
9 {} {0.139950957024 0.661600573223 0.573086699132} F1 78 0.0 1
9 {} {0.435918226975 0.793717550434 0.659616897387} F2 79 0.0 1
9 {} {0.562432382342 0.673731529337 0.464013122197} 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
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end