iterations/neb0_image05_iter46.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 {} {0.848658076108 0.307390488596 0.0636449568472} Si1 1 0.0 1
14 {} {0.8494363629 0.385151873469 0.443955721456} Si2 2 0.0 1
14 {} {0.0986234472263 0.307265074257 0.192315861121} Si3 3 0.0 1
14 {} {0.0987483624208 0.383436948052 0.318230247289} Si4 4 0.0 1
14 {} {0.85519894825 0.540535801273 0.436578095226} Si5 5 0.0 1
14 {} {0.102765349132 0.537433466841 0.30768594765} Si6 6 0.0 1
14 {} {0.849715045931 0.458943593766 0.0649863722898} Si7 7 0.0 1
14 {} {0.845139283733 0.229512037118 0.4420207452} Si8 8 0.0 1
14 {} {0.0994920724309 0.458578487438 0.191637336925} Si9 9 0.0 1
14 {} {0.0949800505532 0.228751046615 0.314060396324} Si10 10 0.0 1
8 {} {0.352785078276 0.592456455669 0.520738759016} O1 11 0.0 1
14 {} {0.326834588813 0.654884599151 0.516550816506} Si11 12 0.0 1
8 {} {0.111265028735 0.590208961563 0.212565166976} O2 13 0.0 1
1 {} {0.0122746459173 0.593069343111 0.15114069911} H1 14 0.0 1
8 {} {0.334298143694 0.1779177259 0.540785356507} O3 15 0.0 1
1 {} {0.933238764154 0.175082009601 0.601527803089} H2 16 0.0 1
8 {} {0.0839883671026 0.176925342356 0.216171066208} O4 17 0.0 1
1 {} {0.182862251605 0.173662975082 0.155787927174} H3 18 0.0 1
14 {} {0.84906442322 0.307870392965 0.56529148963} Si12 19 0.0 1
14 {} {0.849250506145 0.383854756684 0.938358575888} Si13 20 0.0 1
14 {} {0.0990297988958 0.308551386791 0.693265697565} Si14 21 0.0 1
14 {} {0.0996970772909 0.386881874794 0.813358677481} Si15 22 0.0 1
14 {} {0.849455169103 0.538166374187 0.947051755105} Si16 23 0.0 1
14 {} {0.104150090784 0.542348265178 0.824038057919} Si17 24 0.0 1
14 {} {0.850524995473 0.463815595093 0.563784968701} Si18 25 0.0 1
14 {} {0.845053814426 0.228727932987 0.942545838568} Si19 26 0.0 1
14 {} {0.098960118252 0.46591144763 0.692428962935} Si20 27 0.0 1
14 {} {0.0952187817229 0.22961434195 0.815127412131} Si21 28 0.0 1
8 {} {0.363362922031 0.589106674711 0.0460735635144} O5 29 0.0 1
1 {} {0.263336086465 0.593453264186 0.105610827214} H4 30 0.0 1
8 {} {0.138932726582 0.600914233064 0.75866601556} O6 31 0.0 1
1 {} {0.0362739657555 0.619801051939 0.730730534191} H5 32 0.0 1
8 {} {0.334121246034 0.177015387789 0.04089060376} O7 33 0.0 1
1 {} {0.93304310931 0.173772313113 0.101199223169} H6 34 0.0 1
8 {} {0.0843535383422 0.178713008314 0.714638679994} O8 35 0.0 1
1 {} {0.183635927522 0.175415716013 0.654427694716} H7 36 0.0 1
14 {} {0.348756586873 0.307419279401 0.0636787073813} Si22 37 0.0 1
14 {} {0.34876587447 0.385407271073 0.443570430524} Si23 38 0.0 1
14 {} {0.598688562545 0.307406731969 0.192355702247} Si24 39 0.0 1
14 {} {0.599532242167 0.383533553171 0.31869571936} Si25 40 0.0 1
14 {} {0.354351852216 0.537269511817 0.430399961687} Si26 41 0.0 1
14 {} {0.60709898229 0.538329190878 0.308693722189} Si27 42 0.0 1
14 {} {0.350810527281 0.458362412005 0.0676959568828} Si28 43 0.0 1
14 {} {0.345034628354 0.229377275857 0.441841068579} Si29 44 0.0 1
14 {} {0.601178557015 0.45909042062 0.193104402521} Si30 45 0.0 1
14 {} {0.595102818078 0.228973608225 0.314186184459} Si31 46 0.0 1
8 {} {0.851840211383 0.593638737011 0.528919685732} O9 47 0.0 1
1 {} {0.940678741041 0.62069046967 0.518305670615} H8 48 0.0 1
8 {} {0.613247217704 0.590884445715 0.21311058204} O10 49 0.0 1
1 {} {0.513293230021 0.593314269478 0.152287355908} H9 50 0.0 1
8 {} {0.834120545816 0.17812643663 0.541129501994} O11 51 0.0 1
1 {} {0.433343976044 0.174763963286 0.601186947358} H10 52 0.0 1
8 {} {0.584295413534 0.177204901661 0.216147717672} O12 53 0.0 1
1 {} {0.683111519735 0.173913954129 0.155733020386} H11 54 0.0 1
14 {} {0.34865550071 0.307893515335 0.564884506757} Si32 55 0.0 1
14 {} {0.349698575109 0.384001205327 0.93897298504} Si33 56 0.0 1
14 {} {0.598731865037 0.308220535218 0.692793028032} Si34 57 0.0 1
14 {} {0.599234042678 0.386146152242 0.813168520428} Si35 58 0.0 1
14 {} {0.348885523475 0.536487339876 0.951512971281} Si36 59 0.0 1
14 {} {0.595660226566 0.539525640065 0.824326671654} Si37 60 0.0 1
14 {} {0.348993820709 0.463676582631 0.564785564387} Si38 61 0.0 1
14 {} {0.345183921189 0.228711802943 0.94266629992} Si39 62 0.0 1
14 {} {0.600008918785 0.464503422143 0.690803915661} Si40 63 0.0 1
14 {} {0.595046893595 0.229463563655 0.814937141884} Si41 64 0.0 1
8 {} {0.860877181107 0.590251166537 0.0441580799547} O13 65 0.0 1
1 {} {0.761956303283 0.593803137435 0.105153624083} H12 66 0.0 1
8 {} {0.589498787632 0.596120964994 0.740805318657} O14 67 0.0 1
14 {} {0.60870761443 0.659100634512 0.735617457384} Si42 68 0.0 1
8 {} {0.834200189525 0.177045749945 0.0407849477595} O15 69 0.0 1
1 {} {0.432976968667 0.173799295342 0.101290345593} H13 70 0.0 1
8 {} {0.584195725501 0.178430048627 0.714851221573} O16 71 0.0 1
1 {} {0.683415927872 0.175257967526 0.654550759346} H14 72 0.0 1
7 {} {0.48175569808 0.685589539681 0.615337745689} N 73 0.0 1
1 {} {0.423176075124 0.755556514916 0.662547109438} H16 74 0.0 1
9 {} {0.805419181729 0.67854070613 0.717568333368} F4 75 0.0 1
9 {} {0.341758966049 0.679685088359 0.38274839698} F5 76 0.0 1
9 {} {0.544051914105 0.683611498565 0.861657511381} F3 77 0.0 1
9 {} {0.134551240691 0.671145326777 0.562019401199} F1 78 0.0 1
9 {} {0.414481161209 0.791220323902 0.68205062048} F2 79 0.0 1
9 {} {0.603900719563 0.713799909721 0.535344656152} 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