iterations/neb0_image05_iter26.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848609624472 0.307321242765 0.0631653363624} Si1 1 0.0 1
14 {} {0.849139126281 0.385165239128 0.444301621642} Si2 2 0.0 1
14 {} {0.0985662434248 0.307124006814 0.192590921049} Si3 3 0.0 1
14 {} {0.0986190320011 0.383308233946 0.317873732598} Si4 4 0.0 1
14 {} {0.856338474886 0.541253063507 0.436288598392} Si5 5 0.0 1
14 {} {0.103056157009 0.537400531044 0.307378878182} Si6 6 0.0 1
14 {} {0.847980553261 0.458584576622 0.0661912466745} Si7 7 0.0 1
14 {} {0.845127364354 0.229479578566 0.442055042329} Si8 8 0.0 1
14 {} {0.0993590494951 0.458454196922 0.191787999427} Si9 9 0.0 1
14 {} {0.0949486920918 0.228714314378 0.314019782654} Si10 10 0.0 1
8 {} {0.3563489134 0.594765824404 0.518341281602} O1 11 0.0 1
14 {} {0.323161306544 0.656297838323 0.520814983677} Si11 12 0.0 1
8 {} {0.111944542602 0.589850815271 0.211413957942} O2 13 0.0 1
1 {} {0.0123743330778 0.593477355265 0.150707667925} H1 14 0.0 1
8 {} {0.334065473684 0.177900549911 0.540922838033} O3 15 0.0 1
1 {} {0.933205697618 0.174955965949 0.601484357879} H2 16 0.0 1
8 {} {0.0837571948087 0.177006718495 0.215965524707} O4 17 0.0 1
1 {} {0.182881172618 0.173542387574 0.155827105916} H3 18 0.0 1
14 {} {0.849019111098 0.307796378275 0.564884310779} Si12 19 0.0 1
14 {} {0.849232825006 0.383940405879 0.938955854957} Si13 20 0.0 1
14 {} {0.0987893209607 0.308407891887 0.693834349735} Si14 21 0.0 1
14 {} {0.099671900111 0.38655540866 0.813009370273} Si15 22 0.0 1
14 {} {0.848684621316 0.537279817753 0.948550057199} Si16 23 0.0 1
14 {} {0.0996109544488 0.542739000737 0.82361383097} Si17 24 0.0 1
14 {} {0.85040782685 0.464018541428 0.562060722235} Si18 25 0.0 1
14 {} {0.845151591246 0.228689088132 0.942536892286} Si19 26 0.0 1
14 {} {0.0991622607654 0.46510769364 0.691630783544} Si20 27 0.0 1
14 {} {0.0952273606053 0.229645699194 0.814986016534} Si21 28 0.0 1
8 {} {0.36333032774 0.588994720879 0.0462989686189} O5 29 0.0 1
1 {} {0.262667047863 0.593502195136 0.105664493687} H4 30 0.0 1
8 {} {0.134207076886 0.600529294823 0.762437376376} O6 31 0.0 1
1 {} {0.0448385884297 0.623022535762 0.724322154205} H5 32 0.0 1
8 {} {0.333891535912 0.177094820788 0.0410654082734} O7 33 0.0 1
1 {} {0.933066805569 0.173662595241 0.101196484391} H6 34 0.0 1
8 {} {0.0840967705676 0.178856217348 0.714395750614} O8 35 0.0 1
1 {} {0.183629621482 0.175329200559 0.654472697328} H7 36 0.0 1
14 {} {0.348688963047 0.307307656893 0.063223202608} Si22 37 0.0 1
14 {} {0.349323432808 0.384903107659 0.443618584538} Si23 38 0.0 1
14 {} {0.59869964453 0.3074285249 0.192659026684} Si24 39 0.0 1
14 {} {0.599731659581 0.38345369771 0.31829712723} Si25 40 0.0 1
14 {} {0.354043577178 0.539590204072 0.432832125793} Si26 41 0.0 1
14 {} {0.606595002031 0.538899618169 0.30966336441} Si27 42 0.0 1
14 {} {0.351575648827 0.458601630631 0.0675183674205} Si28 43 0.0 1
14 {} {0.345019858368 0.229246998653 0.441874665564} Si29 44 0.0 1
14 {} {0.600802545482 0.459296258179 0.195005426695} Si30 45 0.0 1
14 {} {0.595124405705 0.228966981743 0.314051713718} Si31 46 0.0 1
8 {} {0.854166434251 0.593836860476 0.529182956833} O9 47 0.0 1
1 {} {0.944863310343 0.621031623545 0.522798523655} H8 48 0.0 1
8 {} {0.6137403797 0.590542168737 0.211881227883} O10 49 0.0 1
1 {} {0.513668144274 0.593845393899 0.151222784235} H9 50 0.0 1
8 {} {0.833888613291 0.178203115068 0.541291960294} O11 51 0.0 1
1 {} {0.433243426811 0.174580406982 0.601176333839} H10 52 0.0 1
8 {} {0.584105910029 0.177280343578 0.215924384401} O12 53 0.0 1
1 {} {0.68313045562 0.173768837079 0.155711399843} H11 54 0.0 1
14 {} {0.348454666453 0.307562834115 0.564785052136} Si32 55 0.0 1
14 {} {0.34991221181 0.384056455075 0.939503817347} Si33 56 0.0 1
14 {} {0.598732923522 0.308057381533 0.693171532128} Si34 57 0.0 1
14 {} {0.599499509781 0.386074454404 0.812442133219} Si35 58 0.0 1
14 {} {0.348510862295 0.536735756672 0.950414220944} Si36 59 0.0 1
14 {} {0.596840240672 0.539789377 0.824390172149} Si37 60 0.0 1
14 {} {0.350087724735 0.463510879153 0.563372276264} Si38 61 0.0 1
14 {} {0.34512852727 0.228686951793 0.942693011689} Si39 62 0.0 1
14 {} {0.600705879999 0.464568837295 0.691620081122} Si40 63 0.0 1
14 {} {0.595075981433 0.2294245585 0.814926935661} Si41 64 0.0 1
8 {} {0.86208022691 0.589673502987 0.0441270979997} O13 65 0.0 1
1 {} {0.76290534414 0.593744418495 0.104554740314} H12 66 0.0 1
8 {} {0.591467395229 0.596568057791 0.742691682477} O14 67 0.0 1
14 {} {0.607736910222 0.659704476658 0.740488486181} Si42 68 0.0 1
8 {} {0.834005660419 0.17713102009 0.0409862534523} O15 69 0.0 1
1 {} {0.433008594965 0.173680151971 0.1012229721} H13 70 0.0 1
8 {} {0.583932480894 0.178530022284 0.714629118842} O16 71 0.0 1
1 {} {0.683391885587 0.175165169052 0.654566885745} H14 72 0.0 1
7 {} {0.479029586527 0.686465371508 0.618287759614} N 73 0.0 1
1 {} {0.433743439935 0.752014818156 0.654098826143} H16 74 0.0 1
9 {} {0.80347430099 0.677494090806 0.720099601114} F4 75 0.0 1
9 {} {0.342059096516 0.67723806104 0.384541536914} F5 76 0.0 1
9 {} {0.549387553134 0.680979503684 0.87105349002} F3 77 0.0 1
9 {} {0.128056311231 0.669001678267 0.56435597235} F1 78 0.0 1
9 {} {0.422524911153 0.788024613638 0.674939807937} F2 79 0.0 1
9 {} {0.581710508889 0.719994498971 0.523308265489} 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