./iterations/neb0_image08_iter56.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849410598624 0.307635563407 0.0628300719457} Si1 1 0.0 1
14 {} {0.849904780672 0.385159089039 0.444523562975} Si2 2 0.0 1
14 {} {0.0994074931142 0.30742636217 0.192842175964} Si3 3 0.0 1
14 {} {0.0997304371959 0.383453021546 0.318080797248} Si4 4 0.0 1
14 {} {0.859282960632 0.541888006243 0.438611031555} Si5 5 0.0 1
14 {} {0.10518717716 0.538321273932 0.306569438293} Si6 6 0.0 1
14 {} {0.850568587384 0.458633734202 0.065954860291} Si7 7 0.0 1
14 {} {0.845566758471 0.229740551791 0.442246987669} Si8 8 0.0 1
14 {} {0.100458319764 0.458881352936 0.194239565064} Si9 9 0.0 1
14 {} {0.0954371020075 0.22899039152 0.313758243564} Si10 10 0.0 1
8 {} {0.362297723654 0.595127505954 0.518309535585} O1 11 0.0 1
14 {} {0.353221568716 0.661893694178 0.515764250403} Si11 12 0.0 1
8 {} {0.112151948152 0.589513661171 0.208955504657} O2 13 0.0 1
1 {} {0.0116677262869 0.593762752123 0.149513207733} H1 14 0.0 1
8 {} {0.334667019055 0.17831458129 0.540640681145} O3 15 0.0 1
1 {} {0.933548462615 0.175115156438 0.601174635627} H2 16 0.0 1
8 {} {0.0843197513948 0.177282471283 0.215952802731} O4 17 0.0 1
1 {} {0.18329277036 0.173723312477 0.155795849502} H3 18 0.0 1
14 {} {0.84970865284 0.307976495492 0.564958754593} Si12 19 0.0 1
14 {} {0.850028819996 0.384196277255 0.938736265323} Si13 20 0.0 1
14 {} {0.0997785758067 0.309210032918 0.694228120077} Si14 21 0.0 1
14 {} {0.100420825545 0.387792675106 0.812328030322} Si15 22 0.0 1
14 {} {0.850833818739 0.537347073777 0.951062099117} Si16 23 0.0 1
14 {} {0.10194207736 0.542954647152 0.822904335891} Si17 24 0.0 1
14 {} {0.850888470367 0.464102140125 0.561531917147} Si18 25 0.0 1
14 {} {0.845611725011 0.229003561619 0.942654223872} Si19 26 0.0 1
14 {} {0.10058466522 0.466770321957 0.691742619213} Si20 27 0.0 1
14 {} {0.0958157318811 0.230159503329 0.81484522252} Si21 28 0.0 1
8 {} {0.364206833353 0.588866664551 0.0471259398459} O5 29 0.0 1
1 {} {0.263548238225 0.594154643109 0.106249021145} H4 30 0.0 1
8 {} {0.123512450233 0.603552377592 0.778172812456} O6 31 0.0 1
1 {} {0.0909523331147 0.624042184553 0.703804393779} H5 32 0.0 1
8 {} {0.334480629637 0.177476212976 0.0410844619238} O7 33 0.0 1
1 {} {0.933547492571 0.173857597673 0.101040438661} H6 34 0.0 1
8 {} {0.0846291885608 0.179515861889 0.714061684161} O8 35 0.0 1
1 {} {0.184147070518 0.175741106508 0.654267469523} H7 36 0.0 1
14 {} {0.349184365498 0.307642498165 0.0627705917581} Si22 37 0.0 1
14 {} {0.349396285733 0.386143991444 0.444841990553} Si23 38 0.0 1
14 {} {0.599157596166 0.307787476729 0.192790004708} Si24 39 0.0 1
14 {} {0.599695727627 0.383790391701 0.318539225209} Si25 40 0.0 1
14 {} {0.357074598185 0.542277692959 0.434203395271} Si26 41 0.0 1
14 {} {0.609494436496 0.539549982086 0.308226956383} Si27 42 0.0 1
14 {} {0.352015510776 0.458431217383 0.0678837853137} Si28 43 0.0 1
14 {} {0.345416646995 0.229777568126 0.442082371904} Si29 44 0.0 1
14 {} {0.60289913524 0.459601224949 0.195610278433} Si30 45 0.0 1
14 {} {0.595525599943 0.229334540798 0.313867305282} Si31 46 0.0 1
8 {} {0.869406623582 0.591420428514 0.535804600062} O9 47 0.0 1
1 {} {0.943965844932 0.622918156555 0.523037297919} H8 48 0.0 1
8 {} {0.615928354512 0.590954731042 0.211090266283} O10 49 0.0 1
1 {} {0.513976227182 0.595011139165 0.152685299382} H9 50 0.0 1
8 {} {0.83438760877 0.178344921574 0.540931734073} O11 51 0.0 1
1 {} {0.433782988844 0.17473444479 0.60076739352} H10 52 0.0 1
8 {} {0.584661202819 0.177700209775 0.215832886359} O12 53 0.0 1
1 {} {0.683665276234 0.174121202898 0.15569840475} H11 54 0.0 1
14 {} {0.349086809805 0.308391339208 0.564198622386} Si32 55 0.0 1
14 {} {0.350119050361 0.384301397063 0.939509390462} Si33 56 0.0 1
14 {} {0.599078831157 0.308439812464 0.693581492559} Si34 57 0.0 1
14 {} {0.599684144654 0.386501076416 0.81242626543} Si35 58 0.0 1
14 {} {0.351613831191 0.536673499508 0.953117949975} Si36 59 0.0 1
14 {} {0.599387944762 0.540659987506 0.8214884701} Si37 60 0.0 1
14 {} {0.350432177758 0.465313529862 0.561127610475} Si38 61 0.0 1
14 {} {0.345778929694 0.228993467842 0.942781258905} Si39 62 0.0 1
14 {} {0.600212935687 0.464802106526 0.691530498356} Si40 63 0.0 1
14 {} {0.595562939012 0.229713846505 0.814613421062} Si41 64 0.0 1
8 {} {0.860937256827 0.589745671055 0.0447340869784} O13 65 0.0 1
1 {} {0.76154624961 0.594661615183 0.105328608286} H12 66 0.0 1
8 {} {0.596025291281 0.596343965847 0.746088289682} O14 67 0.0 1
14 {} {0.589092131731 0.661805109882 0.748110551895} Si42 68 0.0 1
8 {} {0.834558755453 0.177467209354 0.0409077820126} O15 69 0.0 1
1 {} {0.433492900658 0.173970412254 0.101234833766} H13 70 0.0 1
8 {} {0.584564252943 0.178858375779 0.714457432422} O16 71 0.0 1
1 {} {0.683874964758 0.175347844356 0.654401650581} H14 72 0.0 1
7 {} {0.436540047022 0.68852798803 0.652959935825} N 73 0.0 1
1 {} {0.433951357385 0.753333810533 0.660078154668} H16 74 0.0 1
9 {} {0.783977190822 0.679864827334 0.717336860397} F4 75 0.0 1
9 {} {0.275424976039 0.681129459849 0.384141654998} F5 76 0.0 1
9 {} {0.55229833348 0.678406602541 0.888103993904} F3 77 0.0 1
9 {} {0.14068303662 0.663194948985 0.574656685122} F1 78 0.0 1
9 {} {0.436225858425 0.79156863047 0.658496634704} F2 79 0.0 1
9 {} {0.557499710346 0.675294099005 0.465614423811} F6 80 0.0 1
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
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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}}}
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@data
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Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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@data
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