iterations/neb0_image06_iter4.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.84892070037 0.307563738358 0.0627024386594} Si1 1 0.0 1
14 {} {0.849493685242 0.385262018188 0.444367396386} Si2 2 0.0 1
14 {} {0.0988080387678 0.307362784475 0.192634382245} Si3 3 0.0 1
14 {} {0.0991415355193 0.383377201849 0.317783055887} Si4 4 0.0 1
14 {} {0.858059869708 0.542183668866 0.43783442147} Si5 5 0.0 1
14 {} {0.103087172059 0.537484582681 0.305964707361} Si6 6 0.0 1
14 {} {0.847599823772 0.458766486965 0.0662090081636} Si7 7 0.0 1
14 {} {0.845286937591 0.229669226319 0.442140647775} Si8 8 0.0 1
14 {} {0.0991769254017 0.45847372733 0.192283900595} Si9 9 0.0 1
14 {} {0.0951324846181 0.228933482395 0.313872409106} Si10 10 0.0 1
8 {} {0.334021680401 0.590769617445 0.526894181934} O1 11 0.0 1
14 {} {0.346339199956 0.655610672748 0.520449914827} Si11 12 0.0 1
8 {} {0.112638730726 0.589644457962 0.209926907588} O2 13 0.0 1
1 {} {0.0126343219266 0.593955844828 0.150000119749} H1 14 0.0 1
8 {} {0.334259655961 0.177933205689 0.540723564032} O3 15 0.0 1
1 {} {0.933290673723 0.175073817755 0.601329534827} H2 16 0.0 1
8 {} {0.0840477270961 0.177216522352 0.215992956063} O4 17 0.0 1
1 {} {0.183015281775 0.17368393458 0.155836716047} H3 18 0.0 1
14 {} {0.849340286462 0.307997804382 0.56479669285} Si12 19 0.0 1
14 {} {0.84933654797 0.384191042183 0.938917683944} Si13 20 0.0 1
14 {} {0.0990733813912 0.308904349958 0.694256155394} Si14 21 0.0 1
14 {} {0.100112517005 0.387340508647 0.812797825625} Si15 22 0.0 1
14 {} {0.851862456233 0.537298440865 0.950062779783} Si16 23 0.0 1
14 {} {0.10201291209 0.542055014171 0.821291783263} Si17 24 0.0 1
14 {} {0.850939900914 0.464269968729 0.561120594074} Si18 25 0.0 1
14 {} {0.845271939911 0.228911733477 0.942585688513} Si19 26 0.0 1
14 {} {0.100480131976 0.465694048886 0.691214293761} Si20 27 0.0 1
14 {} {0.0953996294087 0.22998327239 0.814990324967} Si21 28 0.0 1
8 {} {0.362516133642 0.589322956949 0.046539950193} O5 29 0.0 1
1 {} {0.262600844642 0.593834864244 0.106769863127} H4 30 0.0 1
8 {} {0.112181451131 0.598870373829 0.770301448101} O6 31 0.0 1
1 {} {0.0724581772027 0.627138614109 0.715007722165} H5 32 0.0 1
8 {} {0.334245269088 0.17738823202 0.041065730763} O7 33 0.0 1
1 {} {0.933246267778 0.173846672761 0.101179021878} H6 34 0.0 1
8 {} {0.0844483015375 0.179300774336 0.714255266532} O8 35 0.0 1
1 {} {0.183871086808 0.175616450341 0.654348905064} H7 36 0.0 1
14 {} {0.348904848434 0.30757329485 0.062821031009} Si22 37 0.0 1
14 {} {0.349696203495 0.384686015094 0.443727585169} Si23 38 0.0 1
14 {} {0.598991772631 0.307697921531 0.192574987486} Si24 39 0.0 1
14 {} {0.599943754308 0.38379922463 0.317781130526} Si25 40 0.0 1
14 {} {0.351376704565 0.539319735014 0.43464238505} Si26 41 0.0 1
14 {} {0.605881651095 0.541088482912 0.311806593492} Si27 42 0.0 1
14 {} {0.352453506676 0.458557005001 0.0678907796088} Si28 43 0.0 1
14 {} {0.345062636161 0.229369743783 0.442048267191} Si29 44 0.0 1
14 {} {0.601265778741 0.460553456811 0.197847909724} Si30 45 0.0 1
14 {} {0.595205361195 0.229235663427 0.313941209614} Si31 46 0.0 1
8 {} {0.862745194019 0.59284882968 0.532129647341} O9 47 0.0 1
1 {} {0.948934781707 0.621308535295 0.530424021482} H8 48 0.0 1
8 {} {0.616702818036 0.590322562047 0.208476145845} O10 49 0.0 1
1 {} {0.514370071407 0.594739406371 0.150564268096} H9 50 0.0 1
8 {} {0.834093354968 0.17834940748 0.541131371493} O11 51 0.0 1
1 {} {0.433275080408 0.174615145468 0.601017538537} H10 52 0.0 1
8 {} {0.584419715377 0.177570385155 0.21589245575} O12 53 0.0 1
1 {} {0.683367061709 0.174005059813 0.155711285695} H11 54 0.0 1
14 {} {0.348592474999 0.307622479512 0.564656871893} Si32 55 0.0 1
14 {} {0.350493791785 0.38427658806 0.939397920887} Si33 56 0.0 1
14 {} {0.598878487394 0.308304229143 0.693403288829} Si34 57 0.0 1
14 {} {0.599856615171 0.386327075648 0.812130440271} Si35 58 0.0 1
14 {} {0.351915319699 0.536940076005 0.952208538569} Si36 59 0.0 1
14 {} {0.599571678151 0.54058629447 0.820827051397} Si37 60 0.0 1
14 {} {0.350628829153 0.463124324267 0.561629948132} Si38 61 0.0 1
14 {} {0.345351504598 0.228927982997 0.942730539554} Si39 62 0.0 1
14 {} {0.600843413022 0.464552086712 0.691110221048} Si40 63 0.0 1
14 {} {0.595258016793 0.22966850963 0.814834012288} Si41 64 0.0 1
8 {} {0.861995770717 0.58990448489 0.0439492472358} O13 65 0.0 1
1 {} {0.762873349473 0.593867681963 0.105353087438} H12 66 0.0 1
8 {} {0.593871864542 0.596287742532 0.742549479435} O14 67 0.0 1
14 {} {0.598216661007 0.66086896385 0.741837931635} Si42 68 0.0 1
8 {} {0.834329230873 0.177381299266 0.0409497906149} O15 69 0.0 1
1 {} {0.433266352142 0.173890271047 0.101206368028} H13 70 0.0 1
8 {} {0.584204485439 0.178829233137 0.714555348724} O16 71 0.0 1
1 {} {0.683513208002 0.175381708154 0.65447067569} H14 72 0.0 1
7 {} {0.460690925995 0.686620224837 0.634120374546} N 73 0.0 1
1 {} {0.447016525251 0.743653060504 0.644911612821} H16 74 0.0 1
9 {} {0.796050016244 0.677661508494 0.721577417772} F4 75 0.0 1
9 {} {0.31827212136 0.681662009023 0.391445483521} F5 76 0.0 1
9 {} {0.547832968763 0.680502157468 0.876511476461} F3 77 0.0 1
9 {} {0.143281471149 0.665635133143 0.568784208213} F1 78 0.0 1
9 {} {0.432176217512 0.791021311 0.663799282991} F2 79 0.0 1
9 {} {0.55601940776 0.710367887546 0.496424105756} 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
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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
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end