iterations/neb0_image09_iter34.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849543624756 0.308011991468 0.0624753489236} Si1 1 0.0 1
14 {} {0.850195085032 0.385339410993 0.444317908027} Si2 2 0.0 1
14 {} {0.0995067521501 0.307679152294 0.19248674466} Si3 3 0.0 1
14 {} {0.0995921163576 0.38363767156 0.317666358566} Si4 4 0.0 1
14 {} {0.859993485797 0.542905909748 0.439789628042} Si5 5 0.0 1
14 {} {0.103424955128 0.53779455731 0.304857189466} Si6 6 0.0 1
14 {} {0.847299793495 0.459107663823 0.0666271672868} Si7 7 0.0 1
14 {} {0.845915318518 0.230041936164 0.442234969074} Si8 8 0.0 1
14 {} {0.0993455466308 0.458701401349 0.192310105279} Si9 9 0.0 1
14 {} {0.0956633395429 0.229242974188 0.313621872381} Si10 10 0.0 1
8 {} {0.33573407752 0.592768279674 0.522576923175} O1 11 0.0 1
14 {} {0.35113465324 0.659134453239 0.517728689556} Si11 12 0.0 1
8 {} {0.113158564035 0.589480869922 0.208431582286} O2 13 0.0 1
1 {} {0.013010403259 0.594384111838 0.149016272344} H1 14 0.0 1
8 {} {0.33485524274 0.178101714014 0.540290537131} O3 15 0.0 1
1 {} {0.933738958104 0.175342202029 0.600974330206} H2 16 0.0 1
8 {} {0.0845591255174 0.177498031992 0.215908884704} O4 17 0.0 1
1 {} {0.183565762881 0.173946164444 0.155800340189} H3 18 0.0 1
14 {} {0.850168119265 0.308277428327 0.565104089297} Si12 19 0.0 1
14 {} {0.849410667357 0.38473498703 0.938977311578} Si13 20 0.0 1
14 {} {0.0998259908273 0.309639037797 0.694743049897} Si14 21 0.0 1
14 {} {0.100562863785 0.38826763066 0.813192727239} Si15 22 0.0 1
14 {} {0.852487471606 0.537554041696 0.951018176364} Si16 23 0.0 1
14 {} {0.103777811441 0.543104380069 0.820698051368} Si17 24 0.0 1
14 {} {0.851219056387 0.464464897972 0.559969270984} Si18 25 0.0 1
14 {} {0.845954155037 0.229327338332 0.942558224103} Si19 26 0.0 1
14 {} {0.10128364398 0.466581381913 0.690226392215} Si20 27 0.0 1
14 {} {0.096155339021 0.230534489871 0.814898489582} Si21 28 0.0 1
8 {} {0.363826340326 0.589498220744 0.0467127484785} O5 29 0.0 1
1 {} {0.263517439654 0.59415262579 0.106892953822} H4 30 0.0 1
8 {} {0.1092466531 0.604403067181 0.781253284865} O6 31 0.0 1
1 {} {0.10838687697 0.62621485195 0.704239055782} H5 32 0.0 1
8 {} {0.33485704489 0.177822830534 0.041060035255} O7 33 0.0 1
1 {} {0.933870919758 0.17414150671 0.100990525208} H6 34 0.0 1
8 {} {0.0849768789577 0.180008834857 0.713813321986} O8 35 0.0 1
1 {} {0.184550272982 0.176114677134 0.654120677449} H7 36 0.0 1
14 {} {0.349619367121 0.308020622506 0.0625859241821} Si22 37 0.0 1
14 {} {0.350175338571 0.384902919794 0.443373013144} Si23 38 0.0 1
14 {} {0.59964645117 0.308249339341 0.19245753146} Si24 39 0.0 1
14 {} {0.600743165024 0.384147669505 0.318117813184} Si25 40 0.0 1
14 {} {0.351576694073 0.541426086361 0.435976628458} Si26 41 0.0 1
14 {} {0.606967476306 0.542052383933 0.312046607289} Si27 42 0.0 1
14 {} {0.354107094766 0.458963051929 0.0690355218939} Si28 43 0.0 1
14 {} {0.345502937975 0.229682247673 0.442099132604} Si29 44 0.0 1
14 {} {0.602534680525 0.461243428471 0.199585963632} Si30 45 0.0 1
14 {} {0.595782362391 0.22979717848 0.313863695259} Si31 46 0.0 1
8 {} {0.874047790729 0.591003575601 0.540021339522} O9 47 0.0 1
1 {} {0.952177302107 0.621950583836 0.533454640237} H8 48 0.0 1
8 {} {0.616691211176 0.591483533095 0.209931007703} O10 49 0.0 1
1 {} {0.515159167687 0.595610891483 0.151207822624} H9 50 0.0 1
8 {} {0.834601744317 0.178579511927 0.540736946434} O11 51 0.0 1
1 {} {0.433853514585 0.174732746906 0.600553107885} H10 52 0.0 1
8 {} {0.585038139634 0.178139306863 0.215885364162} O12 53 0.0 1
1 {} {0.684003235254 0.174493037589 0.155758990129} H11 54 0.0 1
14 {} {0.34909735958 0.307919699671 0.564790754791} Si32 55 0.0 1
14 {} {0.351266722491 0.384920107821 0.939757573384} Si33 56 0.0 1
14 {} {0.599479123791 0.308768956315 0.69355971307} Si34 57 0.0 1
14 {} {0.600225214631 0.386901545169 0.812117169907} Si35 58 0.0 1
14 {} {0.354108574887 0.537143631753 0.953542283503} Si36 59 0.0 1
14 {} {0.601019551667 0.541555646223 0.818855808917} Si37 60 0.0 1
14 {} {0.351656469437 0.463877461506 0.560359479671} Si38 61 0.0 1
14 {} {0.346190859569 0.22932483272 0.942689885641} Si39 62 0.0 1
14 {} {0.601583928297 0.465013033166 0.690778118639} Si40 63 0.0 1
14 {} {0.595997578818 0.230034349811 0.814594336338} Si41 64 0.0 1
8 {} {0.861508744218 0.590131492105 0.0437224038004} O13 65 0.0 1
1 {} {0.763084108823 0.594503100881 0.105595515711} H12 66 0.0 1
8 {} {0.596265788133 0.597029768116 0.743530683906} O14 67 0.0 1
14 {} {0.590410509766 0.662887943534 0.743631488046} Si42 68 0.0 1
8 {} {0.834869567462 0.177819565582 0.0408966565426} O15 69 0.0 1
1 {} {0.433854121815 0.174310249239 0.101203048323} H13 70 0.0 1
8 {} {0.584744882043 0.179240398057 0.714260199835} O16 71 0.0 1
1 {} {0.684090513836 0.175683050896 0.654259116461} H14 72 0.0 1
7 {} {0.444431566082 0.688626319126 0.644709806636} N 73 0.0 1
1 {} {0.440848086217 0.752211961346 0.649607866836} H16 74 0.0 1
9 {} {0.787817539973 0.680440690455 0.720653242958} F4 75 0.0 1
9 {} {0.26447795753 0.681967172825 0.392780100801} F5 76 0.0 1
9 {} {0.543382919157 0.679781520734 0.881724004262} F3 77 0.0 1
9 {} {0.140161267047 0.662802561244 0.586502546396} F1 78 0.0 1
9 {} {0.436141357715 0.79086110894 0.660959397173} F2 79 0.0 1
9 {} {0.552786349276 0.658239291454 0.454895858953} 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