iterations/neb0_image03_iter26.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.84835971499 0.307131077159 0.0629772267337} Si1 1 0.0 1
14 {} {0.848719735927 0.385138350936 0.444549070343} Si2 2 0.0 1
14 {} {0.0983045607651 0.307016840103 0.192931921781} Si3 3 0.0 1
14 {} {0.0984809134928 0.383137228947 0.31791489786} Si4 4 0.0 1
14 {} {0.855957258194 0.541429990857 0.436511226957} Si5 5 0.0 1
14 {} {0.103639779205 0.537379419688 0.307506850822} Si6 6 0.0 1
14 {} {0.848503864647 0.458286193107 0.0656946243772} Si7 7 0.0 1
14 {} {0.844906434688 0.229319393064 0.442116592791} Si8 8 0.0 1
14 {} {0.0993568690532 0.458297169176 0.192757824873} Si9 9 0.0 1
14 {} {0.0947791245431 0.228582551854 0.313987318574} Si10 10 0.0 1
8 {} {0.358863395156 0.594458366563 0.519277880295} O1 11 0.0 1
14 {} {0.331031244216 0.657606607726 0.528378080221} Si11 12 0.0 1
8 {} {0.111904984793 0.589559163915 0.211347756997} O2 13 0.0 1
1 {} {0.0120810612823 0.593571942687 0.151121194167} H1 14 0.0 1
8 {} {0.333873166206 0.177824008916 0.541186558276} O3 15 0.0 1
1 {} {0.93307171634 0.174752867499 0.601619239419} H2 16 0.0 1
8 {} {0.0836005219979 0.176919322532 0.215907248718} O4 17 0.0 1
1 {} {0.1827176814 0.173341186143 0.155845646467} H3 18 0.0 1
14 {} {0.848760509046 0.307678928941 0.56454787782} Si12 19 0.0 1
14 {} {0.849095992566 0.383656404506 0.938954924671} Si13 20 0.0 1
14 {} {0.0986466397635 0.308110595669 0.69383566408} Si14 21 0.0 1
14 {} {0.0994456761226 0.386174606854 0.812576394967} Si15 22 0.0 1
14 {} {0.848386961739 0.537069657342 0.949357810605} Si16 23 0.0 1
14 {} {0.0988029103937 0.541856089384 0.823026447257} Si17 24 0.0 1
14 {} {0.850076738385 0.464015935783 0.561782872229} Si18 25 0.0 1
14 {} {0.844968549591 0.22852312035 0.942628455851} Si19 26 0.0 1
14 {} {0.0990823870012 0.464823822236 0.692645636617} Si20 27 0.0 1
14 {} {0.0949933981759 0.229425431377 0.814893137967} Si21 28 0.0 1
8 {} {0.362313531765 0.588775762728 0.0465827479046} O5 29 0.0 1
1 {} {0.262095043373 0.593606329738 0.106234939293} H4 30 0.0 1
8 {} {0.126276884867 0.599159289984 0.753673711931} O6 31 0.0 1
1 {} {0.0368504411305 0.623583449308 0.730599736508} H5 32 0.0 1
8 {} {0.333712118895 0.176966156122 0.0411474577597} O7 33 0.0 1
1 {} {0.932892624245 0.173447029273 0.101248247706} H6 34 0.0 1
8 {} {0.0839082535493 0.178616847786 0.714475930638} O8 35 0.0 1
1 {} {0.183400286583 0.175030748165 0.654588545026} H7 36 0.0 1
14 {} {0.348340085978 0.307108181986 0.0630316042514} Si22 37 0.0 1
14 {} {0.349058909651 0.384844850835 0.44401935203} Si23 38 0.0 1
14 {} {0.598383582275 0.307154277028 0.192870983887} Si24 39 0.0 1
14 {} {0.599248527852 0.383208862512 0.317912815486} Si25 40 0.0 1
14 {} {0.354344619425 0.540891570215 0.435240940979} Si26 41 0.0 1
14 {} {0.605824668844 0.538515399785 0.308989938662} Si27 42 0.0 1
14 {} {0.35078810104 0.458272539093 0.066705599951} Si28 43 0.0 1
14 {} {0.344877957163 0.229073609181 0.441972549174} Si29 44 0.0 1
14 {} {0.600541927341 0.458940035819 0.194910928974} Si30 45 0.0 1
14 {} {0.594932916521 0.228708906793 0.31396582656} Si31 46 0.0 1
8 {} {0.852910041325 0.594373971932 0.52590398139} O9 47 0.0 1
1 {} {0.944525110815 0.621437267046 0.522584408271} H8 48 0.0 1
8 {} {0.614277676842 0.589822435023 0.210856503522} O10 49 0.0 1
1 {} {0.51347068721 0.593915829354 0.151276449007} H9 50 0.0 1
8 {} {0.833747192482 0.178121843393 0.541501430716} O11 51 0.0 1
1 {} {0.4330765373 0.174426590753 0.601361096139} H10 52 0.0 1
8 {} {0.583901742898 0.17706400505 0.215833911937} O12 53 0.0 1
1 {} {0.682930478068 0.173476773698 0.155694219276} H11 54 0.0 1
14 {} {0.348386455871 0.307426130787 0.564469462903} Si32 55 0.0 1
14 {} {0.349571965039 0.383737254359 0.939444161896} Si33 56 0.0 1
14 {} {0.598550763912 0.307875465553 0.693439886894} Si34 57 0.0 1
14 {} {0.599280365366 0.385852457885 0.812278295146} Si35 58 0.0 1
14 {} {0.348997010856 0.536723869765 0.950660644137} Si36 59 0.0 1
14 {} {0.597284636106 0.540394396799 0.822455531417} Si37 60 0.0 1
14 {} {0.34977293351 0.463628720872 0.562598495001} Si38 61 0.0 1
14 {} {0.344892497892 0.228507569533 0.942746924154} Si39 62 0.0 1
14 {} {0.600168883092 0.464353488391 0.692438544738} Si40 63 0.0 1
14 {} {0.594869252763 0.229264983662 0.814908328826} Si41 64 0.0 1
8 {} {0.862123358372 0.589414017448 0.0445688096794} O13 65 0.0 1
1 {} {0.762493891603 0.593850249185 0.104834184211} H12 66 0.0 1
8 {} {0.593891157882 0.595171217203 0.742417715357} O14 67 0.0 1
14 {} {0.599194596828 0.659601384505 0.742858444491} Si42 68 0.0 1
8 {} {0.833857402985 0.177003432798 0.0410899077022} O15 69 0.0 1
1 {} {0.432822350847 0.173421571921 0.101226223756} H13 70 0.0 1
8 {} {0.583762129636 0.178381198393 0.714672542594} O16 71 0.0 1
1 {} {0.683203258912 0.174933109529 0.654669852383} H14 72 0.0 1
7 {} {0.453507950095 0.682871436221 0.641751936461} N 73 0.0 1
1 {} {0.450008647515 0.726459398679 0.643589994477} H16 74 0.0 1
9 {} {0.801868348131 0.674710984742 0.721336672341} F4 75 0.0 1
9 {} {0.363187704481 0.678701186936 0.390989895134} F5 76 0.0 1
9 {} {0.55701293931 0.680540696377 0.878868530289} F3 77 0.0 1
9 {} {0.125425383336 0.668322396106 0.553758373618} F1 78 0.0 1
9 {} {0.44282870407 0.785652357547 0.65182094753} F2 79 0.0 1
9 {} {0.572038352918 0.764006508972 0.521292788734} 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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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