iterations/neb0_image05_iter44.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 {} {0.848678569538 0.307404838454 0.0636277209161} Si1 1 0.0 1
14 {} {0.849494405785 0.385154765924 0.444030503042} Si2 2 0.0 1
14 {} {0.0986331970116 0.307290798461 0.192348443769} Si3 3 0.0 1
14 {} {0.098781302069 0.383451502082 0.318158032561} Si4 4 0.0 1
14 {} {0.855233041772 0.540571123087 0.436776328846} Si5 5 0.0 1
14 {} {0.102678217163 0.537442069221 0.307528649388} Si6 6 0.0 1
14 {} {0.849817181664 0.458988197613 0.0648170402549} Si7 7 0.0 1
14 {} {0.845138384301 0.229506524982 0.442068490666} Si8 8 0.0 1
14 {} {0.0994644639431 0.458586654834 0.191725958538} Si9 9 0.0 1
14 {} {0.0949818046856 0.22874800734 0.314011694842} Si10 10 0.0 1
8 {} {0.351667404354 0.592508477224 0.521364424159} O1 11 0.0 1
14 {} {0.327020325161 0.654478376753 0.515527425596} Si11 12 0.0 1
8 {} {0.111231155219 0.590200628189 0.212682220674} O2 13 0.0 1
1 {} {0.0122757089304 0.593050842379 0.151163614724} H1 14 0.0 1
8 {} {0.334323502009 0.17793554779 0.540735042506} O3 15 0.0 1
1 {} {0.933239300567 0.17509552451 0.601528764941} H2 16 0.0 1
8 {} {0.084017378819 0.1769390103 0.216220575151} O4 17 0.0 1
1 {} {0.182862425359 0.173676666537 0.155784580411} H3 18 0.0 1
14 {} {0.84906946891 0.307886260966 0.565259241841} Si12 19 0.0 1
14 {} {0.849259604098 0.383862543764 0.938407199224} Si13 20 0.0 1
14 {} {0.0990553890314 0.308592224069 0.693288627736} Si14 21 0.0 1
14 {} {0.0997181348741 0.386942105172 0.813244789633} Si15 22 0.0 1
14 {} {0.849389888905 0.538255951851 0.947146107183} Si16 23 0.0 1
14 {} {0.104848432388 0.542808997262 0.823474979398} Si17 24 0.0 1
14 {} {0.850556849644 0.463797329925 0.563854226488} Si18 25 0.0 1
14 {} {0.84503742382 0.228724443376 0.94259858739} Si19 26 0.0 1
14 {} {0.0989925492297 0.465878919593 0.69240841286} Si20 27 0.0 1
14 {} {0.0952155166979 0.22961221268 0.815089618007} Si21 28 0.0 1
8 {} {0.363269974059 0.589087482885 0.0459723245608} O5 29 0.0 1
1 {} {0.263354652005 0.593468178458 0.105672375809} H4 30 0.0 1
8 {} {0.137748914077 0.600455324576 0.759024847903} O6 31 0.0 1
1 {} {0.0368420922038 0.619648203249 0.730989414418} H5 32 0.0 1
8 {} {0.334152574423 0.177030833493 0.040847942225} O7 33 0.0 1
1 {} {0.933044845078 0.173786629753 0.101202439993} H6 34 0.0 1
8 {} {0.0843887313938 0.17872788002 0.714688961935} O8 35 0.0 1
1 {} {0.183640649053 0.175430957973 0.654421272833} H7 36 0.0 1
14 {} {0.348757716303 0.307440531889 0.0636591713878} Si22 37 0.0 1
14 {} {0.348710440215 0.385441123961 0.443690741238} Si23 38 0.0 1
14 {} {0.598697424747 0.307415549274 0.192371159047} Si24 39 0.0 1
14 {} {0.59951195017 0.38357061484 0.318610486051} Si25 40 0.0 1
14 {} {0.354196254574 0.537001985363 0.430186786109} Si26 41 0.0 1
14 {} {0.607177321544 0.538344823103 0.308524245198} Si27 42 0.0 1
14 {} {0.350793240214 0.458333464729 0.0676767745855} Si28 43 0.0 1
14 {} {0.345030735247 0.22937941497 0.441897758625} Si29 44 0.0 1
14 {} {0.601254876698 0.459118519711 0.193109956877} Si30 45 0.0 1
14 {} {0.595093793592 0.228964145749 0.314151653763} Si31 46 0.0 1
8 {} {0.85198918373 0.593597523762 0.528834687284} O9 47 0.0 1
1 {} {0.940342178185 0.620614014207 0.518218507856} H8 48 0.0 1
8 {} {0.61327317587 0.590878118613 0.213135415284} O10 49 0.0 1
1 {} {0.513305349691 0.593296764475 0.152343844576} H9 50 0.0 1
8 {} {0.834148737256 0.178138878807 0.541079816193} O11 51 0.0 1
1 {} {0.433347991169 0.17478060766 0.601186135497} H10 52 0.0 1
8 {} {0.584321844491 0.177220119297 0.216195104435} O12 53 0.0 1
1 {} {0.683114638214 0.173931443363 0.155732424646} H11 54 0.0 1
14 {} {0.348674995161 0.307931396363 0.564819189726} Si32 55 0.0 1
14 {} {0.349688924676 0.3839997687 0.93901128175} Si33 56 0.0 1
14 {} {0.598726723781 0.308246966587 0.692828347073} Si34 57 0.0 1
14 {} {0.59922421539 0.386158010316 0.813107120294} Si35 58 0.0 1
14 {} {0.349344835107 0.536489960617 0.951795812595} Si36 59 0.0 1
14 {} {0.595750760588 0.53942357511 0.824381622782} Si37 60 0.0 1
14 {} {0.348942884868 0.463614056532 0.564803605237} Si38 61 0.0 1
14 {} {0.345187750268 0.228708488713 0.942715032953} Si39 62 0.0 1
14 {} {0.59994328833 0.464482301971 0.690781179405} Si40 63 0.0 1
14 {} {0.595043793287 0.229463773841 0.81488036059} Si41 64 0.0 1
8 {} {0.860736914605 0.590276798003 0.0441143537968} O13 65 0.0 1
1 {} {0.761964708442 0.593790310211 0.105162877634} H12 66 0.0 1
8 {} {0.589338318031 0.596284473599 0.740378757061} O14 67 0.0 1
14 {} {0.60866545242 0.659117996303 0.735864490686} Si42 68 0.0 1
8 {} {0.834225720915 0.177057947494 0.0407390131777} O15 69 0.0 1
1 {} {0.432980169776 0.173814293204 0.101297004542} H13 70 0.0 1
8 {} {0.584228044831 0.178444688667 0.714901768759} O16 71 0.0 1
1 {} {0.683417315974 0.175272399246 0.654547497994} H14 72 0.0 1
7 {} {0.480350084615 0.68500440295 0.617565998945} N 73 0.0 1
1 {} {0.422470475201 0.756469229266 0.663434256598} H16 74 0.0 1
9 {} {0.804857673705 0.678577520207 0.717344246024} F4 75 0.0 1
9 {} {0.341092701294 0.679980588563 0.383145854351} F5 76 0.0 1
9 {} {0.54365899733 0.683750931541 0.860505994793} F3 77 0.0 1
9 {} {0.136176889183 0.671173985119 0.561902893143} F1 78 0.0 1
9 {} {0.414657484292 0.790643446034 0.681532017091} F2 79 0.0 1
9 {} {0.606503155737 0.713763324873 0.534395200626} 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
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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