iterations/neb0_image02_iter44.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848233977769 0.306919073436 0.0632098366799} Si1 1 0.0 1
14 {} {0.848549993072 0.385146151446 0.444873343228} Si2 2 0.0 1
14 {} {0.0980828338295 0.306870425099 0.19304804931} Si3 3 0.0 1
14 {} {0.0983251052131 0.38315003381 0.317838331619} Si4 4 0.0 1
14 {} {0.854663371822 0.54100718714 0.435711254562} Si5 5 0.0 1
14 {} {0.103060220131 0.537354970731 0.308153231046} Si6 6 0.0 1
14 {} {0.850041261717 0.458565136149 0.0646723186051} Si7 7 0.0 1
14 {} {0.844674707513 0.229109001966 0.442058668775} Si8 8 0.0 1
14 {} {0.0995031378534 0.458446132127 0.193124436952} Si9 9 0.0 1
14 {} {0.094620468339 0.228392704882 0.314130750924} Si10 10 0.0 1
8 {} {0.35802616329 0.5922810425 0.519303868419} O1 11 0.0 1
14 {} {0.337095825963 0.6559612656 0.525776571637} Si11 12 0.0 1
8 {} {0.111537532472 0.589714563294 0.212414701003} O2 13 0.0 1
1 {} {0.0118081429346 0.593130768513 0.15200726929} H1 14 0.0 1
8 {} {0.333836654581 0.177743475929 0.541300248952} O3 15 0.0 1
1 {} {0.932980396395 0.174690168039 0.601760722921} H2 16 0.0 1
8 {} {0.0835840276626 0.176714003153 0.216024415224} O4 17 0.0 1
1 {} {0.182588063787 0.173280444041 0.155821235054} H3 18 0.0 1
14 {} {0.848470387044 0.307533383775 0.564447600451} Si12 19 0.0 1
14 {} {0.849127611439 0.383458450514 0.939101345128} Si13 20 0.0 1
14 {} {0.0985628094906 0.307873719944 0.693530088948} Si14 21 0.0 1
14 {} {0.0993314352786 0.386010182328 0.812126772762} Si15 22 0.0 1
14 {} {0.850282623635 0.537273799557 0.948658253537} Si16 23 0.0 1
14 {} {0.100298469209 0.541573170716 0.822654202799} Si17 24 0.0 1
14 {} {0.850094724862 0.464048504548 0.562923042} Si18 25 0.0 1
14 {} {0.844736518993 0.228336988321 0.942655113725} Si19 26 0.0 1
14 {} {0.0988679301058 0.46487060228 0.69323393768} Si20 27 0.0 1
14 {} {0.0948023069334 0.229150611275 0.814979000589} Si21 28 0.0 1
8 {} {0.36193014498 0.5887155326 0.0463472431036} O5 29 0.0 1
1 {} {0.262058806358 0.593365377559 0.106032886451} H4 30 0.0 1
8 {} {0.120958206968 0.597678575372 0.747984010701} O6 31 0.0 1
1 {} {0.023381839174 0.621789401869 0.738024982305} H5 32 0.0 1
8 {} {0.333678352325 0.176710825221 0.0410397213278} O7 33 0.0 1
1 {} {0.932746164237 0.173366681217 0.10129123515} H6 34 0.0 1
8 {} {0.0838634714831 0.17822653045 0.714767092234} O8 35 0.0 1
1 {} {0.183223175171 0.174831983825 0.654683080913} H7 36 0.0 1
14 {} {0.348051510225 0.306896968823 0.0632398460902} Si22 37 0.0 1
14 {} {0.34845251257 0.385173499138 0.444749197982} Si23 38 0.0 1
14 {} {0.598125584366 0.306840389216 0.192878875572} Si24 39 0.0 1
14 {} {0.598709825316 0.383080540316 0.317746852975} Si25 40 0.0 1
14 {} {0.354960205862 0.538952908908 0.432578303441} Si26 41 0.0 1
14 {} {0.606281220383 0.537632739714 0.307869197243} Si27 42 0.0 1
14 {} {0.349625324893 0.458194054714 0.0660638187303} Si28 43 0.0 1
14 {} {0.344730828277 0.228993049923 0.441986335916} Si29 44 0.0 1
14 {} {0.600599359713 0.45858628964 0.193196585261} Si30 45 0.0 1
14 {} {0.594696927147 0.228432312355 0.314062306018} Si31 46 0.0 1
8 {} {0.84809657397 0.594776373834 0.522070979142} O9 47 0.0 1
1 {} {0.941879428128 0.621186313019 0.519396695538} H8 48 0.0 1
8 {} {0.613846912428 0.589552569203 0.211286646394} O10 49 0.0 1
1 {} {0.512839102873 0.593304774305 0.151925497141} H9 50 0.0 1
8 {} {0.833701693068 0.177940693284 0.541563824152} O11 51 0.0 1
1 {} {0.433025280211 0.174462919684 0.601545792013} H10 52 0.0 1
8 {} {0.58378792895 0.176753978574 0.215977169586} O12 53 0.0 1
1 {} {0.682729963255 0.173341833367 0.155728750865} H11 54 0.0 1
14 {} {0.348391664132 0.307485046369 0.56424312522} Si32 55 0.0 1
14 {} {0.349048192773 0.383447868364 0.939452427072} Si33 56 0.0 1
14 {} {0.598375240007 0.30773399183 0.693449596532} Si34 57 0.0 1
14 {} {0.598962985817 0.385640151937 0.812228534416} Si35 58 0.0 1
14 {} {0.347808545597 0.536553127845 0.950894569799} Si36 59 0.0 1
14 {} {0.596922990703 0.538806249729 0.825000588034} Si37 60 0.0 1
14 {} {0.348948868875 0.463605674471 0.563641214452} Si38 61 0.0 1
14 {} {0.344718961746 0.228313820504 0.942741893321} Si39 62 0.0 1
14 {} {0.599598562945 0.463848653392 0.69207960768} Si40 63 0.0 1
14 {} {0.594714878549 0.229113134545 0.814940879425} Si41 64 0.0 1
8 {} {0.861532563281 0.589546831198 0.0444408932402} O13 65 0.0 1
1 {} {0.761963954952 0.593663782485 0.104883346402} H12 66 0.0 1
8 {} {0.593986401366 0.593530825369 0.743800625211} O14 67 0.0 1
14 {} {0.599818480231 0.657583963395 0.742645884718} Si42 68 0.0 1
8 {} {0.833811015812 0.176758012287 0.0409987779685} O15 69 0.0 1
1 {} {0.43265278215 0.173306558627 0.101274622858} H13 70 0.0 1
8 {} {0.583748858137 0.178137828939 0.714905561508} O16 71 0.0 1
1 {} {0.683086462628 0.174816038155 0.654774282037} H14 72 0.0 1
7 {} {0.460168006365 0.68260378558 0.63867371154} N 73 0.0 1
1 {} {0.454527067137 0.724203319014 0.640612140363} H16 74 0.0 1
9 {} {0.801901234856 0.673912414914 0.721320009523} F4 75 0.0 1
9 {} {0.375401365513 0.680525333302 0.391523913172} F5 76 0.0 1
9 {} {0.560894945641 0.680779920041 0.8771791274} F3 77 0.0 1
9 {} {0.131845840641 0.669158026851 0.542855682269} F1 78 0.0 1
9 {} {0.438607198392 0.79221789051 0.655744350048} F2 79 0.0 1
9 {} {0.572838512555 0.781748971186 0.540370470648} 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