./iterations/neb0_image03_iter71.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848456099021 0.307291562151 0.0630793701864} Si1 1 0.0 1
14 {} {0.84873948392 0.385255673653 0.444887714174} Si2 2 0.0 1
14 {} {0.0984412514577 0.307131553729 0.193188564265} Si3 3 0.0 1
14 {} {0.0984847317323 0.383342279006 0.31814688207} Si4 4 0.0 1
14 {} {0.8559920195 0.540924750515 0.436877530809} Si5 5 0.0 1
14 {} {0.103560837396 0.537471622948 0.307592735476} Si6 6 0.0 1
14 {} {0.850508957297 0.458898701699 0.0646282732916} Si7 7 0.0 1
14 {} {0.84525527127 0.229360692159 0.442147717416} Si8 8 0.0 1
14 {} {0.0995628717414 0.458420161606 0.193074487812} Si9 9 0.0 1
14 {} {0.0951556264517 0.228629855261 0.31403504909} Si10 10 0.0 1
8 {} {0.354260564615 0.593132995329 0.522131586171} O1 11 0.0 1
14 {} {0.33136170571 0.65733984176 0.528558467757} Si11 12 0.0 1
8 {} {0.110761426845 0.589762549967 0.211869500779} O2 13 0.0 1
1 {} {0.0110774855273 0.593432611269 0.151323212063} H1 14 0.0 1
8 {} {0.334232913477 0.178041713861 0.541138050065} O3 15 0.0 1
1 {} {0.933320205302 0.174769843837 0.601515424405} H2 16 0.0 1
8 {} {0.0839785628337 0.176914346586 0.216066203085} O4 17 0.0 1
1 {} {0.18288510689 0.173352224378 0.155864756077} H3 18 0.0 1
14 {} {0.848999552795 0.30774888686 0.564635429309} Si12 19 0.0 1
14 {} {0.849499290929 0.383897568169 0.939065092688} Si13 20 0.0 1
14 {} {0.0990585045813 0.308365010451 0.69382619173} Si14 21 0.0 1
14 {} {0.0994316294575 0.386530580501 0.812312486729} Si15 22 0.0 1
14 {} {0.851173809902 0.537805594978 0.949236928128} Si16 23 0.0 1
14 {} {0.102243874382 0.541535650643 0.824918041483} Si17 24 0.0 1
14 {} {0.849968470953 0.463939893697 0.562887864043} Si18 25 0.0 1
14 {} {0.845212422457 0.22856680678 0.942581294762} Si19 26 0.0 1
14 {} {0.0990499694776 0.465318221461 0.693514732178} Si20 27 0.0 1
14 {} {0.0953332407755 0.229511125668 0.814760461246} Si21 28 0.0 1
8 {} {0.363104579797 0.588799990937 0.0477722631231} O5 29 0.0 1
1 {} {0.262288688985 0.593880977112 0.106479787471} H4 30 0.0 1
8 {} {0.124897290335 0.598767009099 0.754097036789} O6 31 0.0 1
1 {} {0.0264814892149 0.622269208029 0.736112905328} H5 32 0.0 1
8 {} {0.334096316128 0.176894705512 0.0410295330035} O7 33 0.0 1
1 {} {0.933037226695 0.173442158753 0.101154282202} H6 34 0.0 1
8 {} {0.0842949047325 0.178605351572 0.714551450664} O8 35 0.0 1
1 {} {0.183637462044 0.175045676289 0.654537258936} H7 36 0.0 1
14 {} {0.348355782573 0.307076451432 0.0630601500118} Si22 37 0.0 1
14 {} {0.348941252224 0.385352068032 0.444339417804} Si23 38 0.0 1
14 {} {0.598336404808 0.307296287594 0.193246517142} Si24 39 0.0 1
14 {} {0.599237763314 0.383656338847 0.317896150299} Si25 40 0.0 1
14 {} {0.354001460283 0.540173321581 0.434789023919} Si26 41 0.0 1
14 {} {0.606155291096 0.538386011599 0.309005909729} Si27 42 0.0 1
14 {} {0.350786563671 0.457966223446 0.0672682833865} Si28 43 0.0 1
14 {} {0.345207388815 0.229338603649 0.442002906057} Si29 44 0.0 1
14 {} {0.601991669209 0.4590400063 0.193611931331} Si30 45 0.0 1
14 {} {0.595222708285 0.228702906132 0.314044863013} Si31 46 0.0 1
8 {} {0.853837812023 0.593339468043 0.527605594819} O9 47 0.0 1
1 {} {0.937959548569 0.622395829388 0.518024731048} H8 48 0.0 1
8 {} {0.614443458175 0.590149970591 0.212123533848} O10 49 0.0 1
1 {} {0.513185572515 0.59409994188 0.15291675773} H9 50 0.0 1
8 {} {0.834101705026 0.178082717158 0.541335213477} O11 51 0.0 1
1 {} {0.433448362677 0.174548776155 0.601235208776} H10 52 0.0 1
8 {} {0.584258364025 0.177002763997 0.216008272403} O12 53 0.0 1
1 {} {0.68313556737 0.173510705413 0.155736743891} H11 54 0.0 1
14 {} {0.348652115412 0.307799657967 0.564239474656} Si32 55 0.0 1
14 {} {0.349194920821 0.383665120248 0.939373160449} Si33 56 0.0 1
14 {} {0.598648515138 0.307910878985 0.693414064651} Si34 57 0.0 1
14 {} {0.599263405804 0.385767596564 0.812530144999} Si35 58 0.0 1
14 {} {0.351033380614 0.536548452862 0.952356344358} Si36 59 0.0 1
14 {} {0.598832673815 0.539701596941 0.824126475381} Si37 60 0.0 1
14 {} {0.348970653604 0.463829691345 0.563299764627} Si38 61 0.0 1
14 {} {0.34516668509 0.228472508817 0.942686822288} Si39 62 0.0 1
14 {} {0.599545229872 0.464092574923 0.692715253839} Si40 63 0.0 1
14 {} {0.595110913699 0.229271366563 0.814752341479} Si41 64 0.0 1
8 {} {0.861786935556 0.590090059483 0.0448681081976} O13 65 0.0 1
1 {} {0.7615570955 0.594307173906 0.10478496633} H12 66 0.0 1
8 {} {0.593486943107 0.594404767251 0.743413883634} O14 67 0.0 1
14 {} {0.597002710916 0.658853617175 0.743239243886} Si42 68 0.0 1
8 {} {0.834144847106 0.176971737506 0.0409111602844} O15 69 0.0 1
1 {} {0.433028671298 0.173439669037 0.101261838406} H13 70 0.0 1
8 {} {0.584229094257 0.17829054367 0.714747400197} O16 71 0.0 1
1 {} {0.683520857663 0.174906141864 0.65462401176} H14 72 0.0 1
7 {} {0.447996068549 0.683394120731 0.644527766972} N 73 0.0 1
1 {} {0.438544331746 0.725586405102 0.649924045776} H16 74 0.0 1
9 {} {0.797366635914 0.674800031385 0.717933881116} F4 75 0.0 1
9 {} {0.366841775084 0.679632656913 0.393001459375} F5 76 0.0 1
9 {} {0.560305304522 0.679325487668 0.880279737992} F3 77 0.0 1
9 {} {0.123973421207 0.667862893282 0.546250761691} F1 78 0.0 1
9 {} {0.456385110449 0.786381746794 0.63731334447} F2 79 0.0 1
9 {} {0.581003749406 0.764612032637 0.513826138644} 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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@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