iterations/neb0_image04_iter48.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 {} {0.848328460454 0.307070108339 0.0630101441607} Si1 1 0.0 1
14 {} {0.848832867012 0.385130875102 0.444735628227} Si2 2 0.0 1
14 {} {0.0983042200505 0.30700607681 0.193021756825} Si3 3 0.0 1
14 {} {0.0985785781336 0.383152284873 0.317898606575} Si4 4 0.0 1
14 {} {0.855735488418 0.541183669675 0.436770115437} Si5 5 0.0 1
14 {} {0.103923968107 0.537512079957 0.307519156542} Si6 6 0.0 1
14 {} {0.849716638112 0.458691760522 0.0644994189959} Si7 7 0.0 1
14 {} {0.845018499914 0.229287616067 0.442198074594} Si8 8 0.0 1
14 {} {0.0996406930259 0.458447663209 0.19317547892} Si9 9 0.0 1
14 {} {0.0948780500207 0.228540178908 0.313901062161} Si10 10 0.0 1
8 {} {0.354379442133 0.593139277432 0.520528641536} O1 11 0.0 1
14 {} {0.336741282128 0.658388739447 0.522991410036} Si11 12 0.0 1
8 {} {0.111420663978 0.589577309094 0.211654929891} O2 13 0.0 1
1 {} {0.0116751738501 0.593488673972 0.151299936363} H1 14 0.0 1
8 {} {0.333974655608 0.17788800748 0.541208923997} O3 15 0.0 1
1 {} {0.933106784922 0.174693260674 0.601565667946} H2 16 0.0 1
8 {} {0.0836606824312 0.176897395472 0.215935643044} O4 17 0.0 1
1 {} {0.182699953671 0.173272998377 0.155862905164} H3 18 0.0 1
14 {} {0.848742786971 0.307665758753 0.564502031584} Si12 19 0.0 1
14 {} {0.849069142459 0.383555689942 0.938994076008} Si13 20 0.0 1
14 {} {0.0987969054861 0.308148918028 0.693787209977} Si14 21 0.0 1
14 {} {0.099464711171 0.386414742382 0.812299642652} Si15 22 0.0 1
14 {} {0.849673877131 0.537696623515 0.948500041768} Si16 23 0.0 1
14 {} {0.101257380382 0.541766117591 0.823206341731} Si17 24 0.0 1
14 {} {0.850066203987 0.46401873096 0.562644225772} Si18 25 0.0 1
14 {} {0.844978814397 0.22847378889 0.942738013285} Si19 26 0.0 1
14 {} {0.0991901735063 0.465377450161 0.693494383566} Si20 27 0.0 1
14 {} {0.095078864603 0.229328119735 0.814866218339} Si21 28 0.0 1
8 {} {0.362457789024 0.588620811826 0.0469074709115} O5 29 0.0 1
1 {} {0.262423627692 0.593816324948 0.106218164425} H4 30 0.0 1
8 {} {0.127771652675 0.598837886035 0.752576362854} O6 31 0.0 1
1 {} {0.0303630661258 0.622446661106 0.734743033013} H5 32 0.0 1
8 {} {0.333782777475 0.176935246007 0.0411148268862} O7 33 0.0 1
1 {} {0.932894552002 0.173372223895 0.101184812075} H6 34 0.0 1
8 {} {0.0839819144173 0.178545228534 0.714486046931} O8 35 0.0 1
1 {} {0.183427882895 0.174919037485 0.654573214675} H7 36 0.0 1
14 {} {0.348318972194 0.307058603069 0.0630233231048} Si22 37 0.0 1
14 {} {0.348684198337 0.385367960366 0.444640517352} Si23 38 0.0 1
14 {} {0.598305542329 0.307014833288 0.192929226394} Si24 39 0.0 1
14 {} {0.598915777058 0.383153006859 0.317910820463} Si25 40 0.0 1
14 {} {0.354311580437 0.539856497225 0.433897584174} Si26 41 0.0 1
14 {} {0.605667286087 0.538310680368 0.308381128436} Si27 42 0.0 1
14 {} {0.350167129008 0.458224620421 0.0662104508183} Si28 43 0.0 1
14 {} {0.345000549161 0.229103784205 0.442024932003} Si29 44 0.0 1
14 {} {0.600670930507 0.458819138751 0.194091661394} Si30 45 0.0 1
14 {} {0.595055557612 0.228627321021 0.313926378637} Si31 46 0.0 1
8 {} {0.853926366939 0.59382948388 0.526293749051} O9 47 0.0 1
1 {} {0.940703848327 0.622195179482 0.519745009066} H8 48 0.0 1
8 {} {0.614334037539 0.589779434256 0.211171165818} O10 49 0.0 1
1 {} {0.513118257594 0.593954993757 0.152138954158} H9 50 0.0 1
8 {} {0.833802088507 0.178122043871 0.541483493836} O11 51 0.0 1
1 {} {0.433180254505 0.174392556083 0.601329264231} H10 52 0.0 1
8 {} {0.583961531255 0.177025320427 0.215874952601} O12 53 0.0 1
1 {} {0.68292978331 0.173415071656 0.155740690316} H11 54 0.0 1
14 {} {0.348527347448 0.30764953579 0.564191754294} Si32 55 0.0 1
14 {} {0.349374050418 0.38360994059 0.939430064624} Si33 56 0.0 1
14 {} {0.598509999808 0.307913238344 0.693557740648} Si34 57 0.0 1
14 {} {0.59901359884 0.385889188971 0.812261899616} Si35 58 0.0 1
14 {} {0.348928878608 0.536716782842 0.951372377483} Si36 59 0.0 1
14 {} {0.596495358717 0.540002582724 0.823371624023} Si37 60 0.0 1
14 {} {0.349065873901 0.464235359203 0.562785432473} Si38 61 0.0 1
14 {} {0.34503529525 0.228440660941 0.94279909366} Si39 62 0.0 1
14 {} {0.599466278562 0.464465454526 0.692510398861} Si40 63 0.0 1
14 {} {0.594997444092 0.229220840681 0.814781751567} Si41 64 0.0 1
8 {} {0.861630616865 0.589516689705 0.0448987041548} O13 65 0.0 1
1 {} {0.761812336287 0.594197873577 0.105088643089} H12 66 0.0 1
8 {} {0.595284155359 0.594984240032 0.743491538976} O14 67 0.0 1
14 {} {0.602773908281 0.660050560654 0.740100931852} Si42 68 0.0 1
8 {} {0.833899601366 0.176973508041 0.0410496656914} O15 69 0.0 1
1 {} {0.432813364307 0.173350856166 0.101207204856} H13 70 0.0 1
8 {} {0.583880993466 0.178346397062 0.7146946307} O16 71 0.0 1
1 {} {0.68325083883 0.174832048369 0.654680595504} H14 72 0.0 1
7 {} {0.466874092427 0.685001522829 0.631692870582} N 73 0.0 1
1 {} {0.436309916071 0.745933972355 0.654522029105} H16 74 0.0 1
9 {} {0.804554467068 0.674667362533 0.720547602677} F4 75 0.0 1
9 {} {0.361340533845 0.679130316825 0.385680662326} F5 76 0.0 1
9 {} {0.557163887995 0.680215069612 0.876189829022} F3 77 0.0 1
9 {} {0.130199455507 0.668545410613 0.549793212169} F1 78 0.0 1
9 {} {0.415038707067 0.783310316937 0.677794743987} F2 79 0.0 1
9 {} {0.594709754699 0.745676714588 0.510329424978} 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
@Columns AsymmetricBond
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
@end
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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