iterations/neb0_image03_iter19.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 {} {0.848338072029 0.30708267799 0.0629297672327} Si1 1 0.0 1
14 {} {0.848754697459 0.385123920813 0.444642383011} Si2 2 0.0 1
14 {} {0.0982392852796 0.306994567092 0.193072894065} Si3 3 0.0 1
14 {} {0.0985028041993 0.383139254615 0.317860570449} Si4 4 0.0 1
14 {} {0.856104306933 0.541454399416 0.436392198811} Si5 5 0.0 1
14 {} {0.103312671931 0.537279743017 0.307073729569} Si6 6 0.0 1
14 {} {0.848350605898 0.458304973247 0.0656115052447} Si7 7 0.0 1
14 {} {0.8447744365 0.229252664763 0.442168433352} Si8 8 0.0 1
14 {} {0.0991408499143 0.458277950158 0.19282819263} Si9 9 0.0 1
14 {} {0.0946851666282 0.228551062203 0.313952590567} Si10 10 0.0 1
8 {} {0.355920780271 0.593472632263 0.520402777708} O1 11 0.0 1
14 {} {0.338415623725 0.65844659259 0.526925048101} Si11 12 0.0 1
8 {} {0.111938131213 0.589474224858 0.21146962997} O2 13 0.0 1
1 {} {0.0122272492273 0.59355083225 0.151346537022} H1 14 0.0 1
8 {} {0.333802561902 0.177806215264 0.541202359537} O3 15 0.0 1
1 {} {0.932958541959 0.174748182131 0.601669343861} H2 16 0.0 1
8 {} {0.0835757092716 0.176901254722 0.215964347187} O4 17 0.0 1
1 {} {0.182605837018 0.173331125422 0.155867443049} H3 18 0.0 1
14 {} {0.84856946875 0.307649205057 0.564389761586} Si12 19 0.0 1
14 {} {0.849110621212 0.383627601281 0.939026413244} Si13 20 0.0 1
14 {} {0.0984871119315 0.308096188367 0.693881677957} Si14 21 0.0 1
14 {} {0.0994375011324 0.386175357943 0.81230509918} Si15 22 0.0 1
14 {} {0.848947339454 0.536844444982 0.950123072688} Si16 23 0.0 1
14 {} {0.0984375862784 0.541168509823 0.823254637974} Si17 24 0.0 1
14 {} {0.850119335897 0.464005354407 0.561845825518} Si18 25 0.0 1
14 {} {0.844794517285 0.228481462188 0.942747343085} Si19 26 0.0 1
14 {} {0.0992542295365 0.464459257173 0.692188487492} Si20 27 0.0 1
14 {} {0.0948372984996 0.229401886638 0.814859198294} Si21 28 0.0 1
8 {} {0.36161008027 0.58878402989 0.0463580052312} O5 29 0.0 1
1 {} {0.261976058198 0.593552083964 0.106324818897} H4 30 0.0 1
8 {} {0.122589648142 0.597754352102 0.754078603256} O6 31 0.0 1
1 {} {0.0361037597417 0.625137345657 0.728598095463} H5 32 0.0 1
8 {} {0.333668650271 0.176931280246 0.0411251527194} O7 33 0.0 1
1 {} {0.932767627572 0.17343810353 0.101292199878} H6 34 0.0 1
8 {} {0.0838672177832 0.178576193281 0.714578564362} O8 35 0.0 1
1 {} {0.183273865252 0.1750102784 0.654637048474} H7 36 0.0 1
14 {} {0.348220900735 0.307066180607 0.0630047507479} Si22 37 0.0 1
14 {} {0.349006424733 0.384729456554 0.44410913661} Si23 38 0.0 1
14 {} {0.598322732184 0.307098895375 0.192961331061} Si24 39 0.0 1
14 {} {0.599177331254 0.38325681539 0.317733887081} Si25 40 0.0 1
14 {} {0.35365356688 0.53980642895 0.434241925832} Si26 41 0.0 1
14 {} {0.60591245206 0.538481341971 0.30871630275} Si27 42 0.0 1
14 {} {0.350618888522 0.458225032587 0.0666208760311} Si28 43 0.0 1
14 {} {0.344757645887 0.229039046331 0.442059183161} Si29 44 0.0 1
14 {} {0.6003955537 0.459020397731 0.195081248692} Si30 45 0.0 1
14 {} {0.594781443527 0.228635296252 0.31388358267} Si31 46 0.0 1
8 {} {0.851958483113 0.59447028638 0.52482044511} O9 47 0.0 1
1 {} {0.944468307184 0.621279290807 0.52332195432} H8 48 0.0 1
8 {} {0.61451277833 0.589609604304 0.210216891669} O10 49 0.0 1
1 {} {0.513469827789 0.593812029006 0.151001261839} H9 50 0.0 1
8 {} {0.833707769325 0.178097807776 0.541516353823} O11 51 0.0 1
1 {} {0.432918947602 0.174434839969 0.601423783179} H10 52 0.0 1
8 {} {0.58386723761 0.176997899824 0.215851935996} O12 53 0.0 1
1 {} {0.682812860923 0.173433917077 0.155664487836} H11 54 0.0 1
14 {} {0.348249575369 0.307390649042 0.564342370922} Si32 55 0.0 1
14 {} {0.34947224506 0.383659138889 0.939398480197} Si33 56 0.0 1
14 {} {0.598410173889 0.307828092725 0.693522988052} Si34 57 0.0 1
14 {} {0.599270843747 0.385748145522 0.812226639822} Si35 58 0.0 1
14 {} {0.349754733075 0.536652687073 0.951234156723} Si36 59 0.0 1
14 {} {0.597925527786 0.540254761928 0.822320388108} Si37 60 0.0 1
14 {} {0.349917821863 0.463235689547 0.562654570052} Si38 61 0.0 1
14 {} {0.344732112617 0.228471566897 0.942847299793} Si39 62 0.0 1
14 {} {0.600166642096 0.464130579922 0.692264349822} Si40 63 0.0 1
14 {} {0.594724046572 0.229238377977 0.814871241825} Si41 64 0.0 1
8 {} {0.862167992228 0.589367818699 0.0442732471427} O13 65 0.0 1
1 {} {0.762630894007 0.593594616151 0.10475207306} H12 66 0.0 1
8 {} {0.593175427712 0.595121962799 0.742484941193} O14 67 0.0 1
14 {} {0.600062909107 0.660034210614 0.741416813989} Si42 68 0.0 1
8 {} {0.833828496606 0.176958707858 0.0410752341064} O15 69 0.0 1
1 {} {0.432713625862 0.173390314138 0.101228988964} H13 70 0.0 1
8 {} {0.583717936275 0.178360211899 0.714750466432} O16 71 0.0 1
1 {} {0.683073101389 0.174934533063 0.654704614751} H14 72 0.0 1
7 {} {0.458645007087 0.684949661117 0.639345460788} N 73 0.0 1
1 {} {0.453032957741 0.727443681465 0.641413122238} H16 74 0.0 1
9 {} {0.803068791071 0.674450647471 0.721462403163} F4 75 0.0 1
9 {} {0.362883634986 0.679425421913 0.388553619203} F5 76 0.0 1
9 {} {0.555943829381 0.680582705115 0.877194502544} F3 77 0.0 1
9 {} {0.131662230307 0.668205679549 0.553477850419} F1 78 0.0 1
9 {} {0.43462769173 0.7890997283 0.659134528195} F2 79 0.0 1
9 {} {0.570122027524 0.762124953581 0.528077875981} 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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@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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end