iterations/neb0_image06_iter9.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848917891561 0.30755412072 0.0628299329845} Si1 1 0.0 1
14 {} {0.849470795394 0.385267068237 0.444388965694} Si2 2 0.0 1
14 {} {0.0988060527844 0.307350325891 0.192542521553} Si3 3 0.0 1
14 {} {0.0990811435224 0.383386932882 0.317763035627} Si4 4 0.0 1
14 {} {0.858196855802 0.541751269365 0.43677915455} Si5 5 0.0 1
14 {} {0.102947115769 0.537434051965 0.306329515404} Si6 6 0.0 1
14 {} {0.847571295847 0.458826489514 0.0662408388432} Si7 7 0.0 1
14 {} {0.845271187359 0.229657175233 0.442047992962} Si8 8 0.0 1
14 {} {0.0992366394342 0.458466599581 0.192222859484} Si9 9 0.0 1
14 {} {0.0951205426996 0.228915232188 0.313966513846} Si10 10 0.0 1
8 {} {0.339280712793 0.591999137393 0.52611178182} O1 11 0.0 1
14 {} {0.336890933713 0.656348317452 0.523376033624} Si11 12 0.0 1
8 {} {0.112711544835 0.589699677939 0.210101475447} O2 13 0.0 1
1 {} {0.0125430116309 0.593909736572 0.149988929385} H1 14 0.0 1
8 {} {0.33425312535 0.177940797893 0.540744459192} O3 15 0.0 1
1 {} {0.933292809076 0.175066725772 0.601336437334} H2 16 0.0 1
8 {} {0.0840257922768 0.177208764304 0.21597890505} O4 17 0.0 1
1 {} {0.183018482646 0.173675495598 0.155836211178} H3 18 0.0 1
14 {} {0.8493222491 0.30798773941 0.564891700995} Si12 19 0.0 1
14 {} {0.849294705478 0.384192381118 0.9389339491} Si13 20 0.0 1
14 {} {0.0990688698958 0.308883737209 0.694138905255} Si14 21 0.0 1
14 {} {0.100111467175 0.387310319746 0.812782841891} Si15 22 0.0 1
14 {} {0.851670708547 0.537152616139 0.949361074241} Si16 23 0.0 1
14 {} {0.100988712667 0.539241614893 0.824959845095} Si17 24 0.0 1
14 {} {0.850932313094 0.464210959042 0.561219782945} Si18 25 0.0 1
14 {} {0.84528242407 0.228891869442 0.942515228476} Si19 26 0.0 1
14 {} {0.100362951722 0.465632743216 0.691133705855} Si20 27 0.0 1
14 {} {0.0953983500224 0.229964010628 0.81504824735} Si21 28 0.0 1
8 {} {0.362773651072 0.5893952186 0.0466757254324} O5 29 0.0 1
1 {} {0.262537429425 0.593793848361 0.106657196523} H4 30 0.0 1
8 {} {0.116259593798 0.600633426745 0.770035790532} O6 31 0.0 1
1 {} {0.0693302772984 0.628273305098 0.712335000038} H5 32 0.0 1
8 {} {0.334217710196 0.177373195088 0.0410783596089} O7 33 0.0 1
1 {} {0.933243556904 0.173834823731 0.101173935631} H6 34 0.0 1
8 {} {0.0844214089317 0.179285217408 0.714242693503} O8 35 0.0 1
1 {} {0.183859887284 0.175599304306 0.654361074052} H7 36 0.0 1
14 {} {0.348913966728 0.307564538995 0.0629484706153} Si22 37 0.0 1
14 {} {0.349688901758 0.384711138475 0.443663066055} Si23 38 0.0 1
14 {} {0.598982177707 0.307699895516 0.192467293865} Si24 39 0.0 1
14 {} {0.599932166445 0.383811307123 0.317812217374} Si25 40 0.0 1
14 {} {0.351531580743 0.538648156412 0.43294916351} Si26 41 0.0 1
14 {} {0.606240181916 0.540603615247 0.311778235951} Si27 42 0.0 1
14 {} {0.352446956198 0.458612806918 0.0679099907955} Si28 43 0.0 1
14 {} {0.345074679972 0.2293550545 0.441920419948} Si29 44 0.0 1
14 {} {0.601142967454 0.460444741826 0.197780382213} Si30 45 0.0 1
14 {} {0.595210864983 0.229213074072 0.314049917389} Si31 46 0.0 1
8 {} {0.861614525303 0.593216959344 0.532798311638} O9 47 0.0 1
1 {} {0.949166641395 0.621401296513 0.529618569302} H8 48 0.0 1
8 {} {0.616329215596 0.590566555191 0.209094102527} O10 49 0.0 1
1 {} {0.514115642734 0.594661729583 0.150395001666} H9 50 0.0 1
8 {} {0.834081892521 0.178345952137 0.541144523847} O11 51 0.0 1
1 {} {0.433290591634 0.174610450584 0.601025240022} H10 52 0.0 1
8 {} {0.584399316783 0.177561705791 0.215883108599} O12 53 0.0 1
1 {} {0.683361348182 0.173991454842 0.155710655921} H11 54 0.0 1
14 {} {0.348594411804 0.307634551799 0.564796529948} Si32 55 0.0 1
14 {} {0.350463709076 0.384275726474 0.939419158928} Si33 56 0.0 1
14 {} {0.598893285769 0.308287074482 0.693292274619} Si34 57 0.0 1
14 {} {0.599804912694 0.386320733999 0.812204351646} Si35 58 0.0 1
14 {} {0.351554717097 0.536821579548 0.951442043783} Si36 59 0.0 1
14 {} {0.599581145174 0.540266848281 0.822109219307} Si37 60 0.0 1
14 {} {0.350688824754 0.463097162648 0.561892645292} Si38 61 0.0 1
14 {} {0.345350983197 0.228905291479 0.942663057247} Si39 62 0.0 1
14 {} {0.600839477521 0.464583915443 0.691023671496} Si40 63 0.0 1
14 {} {0.595255934536 0.229646415845 0.814910544619} Si41 64 0.0 1
8 {} {0.862116920976 0.589967094145 0.0440745134112} O13 65 0.0 1
1 {} {0.762980628234 0.593844861515 0.105169853708} H12 66 0.0 1
8 {} {0.593022673876 0.596572481546 0.741916560162} O14 67 0.0 1
14 {} {0.602606326804 0.660056251299 0.744229683702} Si42 68 0.0 1
8 {} {0.834303589461 0.177371677207 0.0409620849008} O15 69 0.0 1
1 {} {0.433251429036 0.173879348401 0.101204682869} H13 70 0.0 1
8 {} {0.584185676671 0.178815117025 0.714542265671} O16 71 0.0 1
1 {} {0.683516663602 0.175366232037 0.654475681626} H14 72 0.0 1
7 {} {0.460165707119 0.687048797126 0.635762445095} N 73 0.0 1
1 {} {0.443701463449 0.748432870492 0.647866964075} H16 74 0.0 1
9 {} {0.796875563925 0.67785916537 0.720956183775} F4 75 0.0 1
9 {} {0.31762834396 0.680938789571 0.385791529948} F5 76 0.0 1
9 {} {0.547026310951 0.680670032346 0.876423165878} F3 77 0.0 1
9 {} {0.141254514159 0.665780644217 0.569609825197} F1 78 0.0 1
9 {} {0.43392058677 0.785729915484 0.661919091974} F2 79 0.0 1
9 {} {0.563223064715 0.711127051884 0.496514010861} 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