iterations/neb0_image01_iter53.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847893941818 0.306685273204 0.0634353402269} Si1 1 0.0 1
14 {} {0.848061824602 0.385072047225 0.444808147049} Si2 2 0.0 1
14 {} {0.0977402199324 0.306715532861 0.193232761529} Si3 3 0.0 1
14 {} {0.0979626497468 0.382990400188 0.318080374885} Si4 4 0.0 1
14 {} {0.853468528344 0.540644423386 0.434960093193} Si5 5 0.0 1
14 {} {0.103071330975 0.537154681168 0.308778131904} Si6 6 0.0 1
14 {} {0.849675920153 0.458167092757 0.0647139455956} Si7 7 0.0 1
14 {} {0.844313302863 0.22886750664 0.441978917905} Si8 8 0.0 1
14 {} {0.0990606529338 0.458239889279 0.193153399062} Si9 9 0.0 1
14 {} {0.0943484849561 0.228213101866 0.314229925729} Si10 10 0.0 1
8 {} {0.362601104936 0.593056034491 0.518099544576} O1 11 0.0 1
14 {} {0.345550661985 0.65704821053 0.521094248659} Si11 12 0.0 1
8 {} {0.111401271679 0.58957695945 0.2130352436} O2 13 0.0 1
1 {} {0.0116186311964 0.59304307757 0.152722871579} H1 14 0.0 1
8 {} {0.333537336407 0.177657031843 0.541562623657} O3 15 0.0 1
1 {} {0.932756227495 0.17451471435 0.601914970447} H2 16 0.0 1
8 {} {0.083327791739 0.17655660525 0.216015553883} O4 17 0.0 1
1 {} {0.182323414958 0.173103896158 0.155823351833} H3 18 0.0 1
14 {} {0.847801842398 0.307332094433 0.564250906507} Si12 19 0.0 1
14 {} {0.849095001309 0.383100897573 0.939040003219} Si13 20 0.0 1
14 {} {0.0979666681841 0.307440989285 0.693105340005} Si14 21 0.0 1
14 {} {0.0989591806181 0.385358599731 0.8120627701} Si15 22 0.0 1
14 {} {0.849986193571 0.536906443475 0.948735833582} Si16 23 0.0 1
14 {} {0.0987818737746 0.540622678107 0.822554596787} Si17 24 0.0 1
14 {} {0.849736819357 0.463893344273 0.56317260997} Si18 25 0.0 1
14 {} {0.844266062773 0.228119060776 0.942709354644} Si19 26 0.0 1
14 {} {0.0986738183078 0.464124201723 0.693242985658} Si20 27 0.0 1
14 {} {0.0942945188077 0.228879988622 0.814962654244} Si21 28 0.0 1
8 {} {0.360973465453 0.588616201245 0.0461491794275} O5 29 0.0 1
1 {} {0.261352755667 0.593185995642 0.106144057149} H4 30 0.0 1
8 {} {0.111986587197 0.596360744201 0.742406754304} O6 31 0.0 1
1 {} {0.0150276458562 0.621400263673 0.740636745753} H5 32 0.0 1
8 {} {0.3332784662 0.176437647141 0.0410740928318} O7 33 0.0 1
1 {} {0.932426599908 0.173168241808 0.10134001061} H6 34 0.0 1
8 {} {0.0835212260051 0.177862618424 0.714956098164} O8 35 0.0 1
1 {} {0.182863410609 0.174536171777 0.654858810012} H7 36 0.0 1
14 {} {0.347699091126 0.306627939365 0.0634948734904} Si22 37 0.0 1
14 {} {0.34828381132 0.384969384989 0.444535103618} Si23 38 0.0 1
14 {} {0.597773642648 0.306589066887 0.19304353979} Si24 39 0.0 1
14 {} {0.598388272401 0.382862373657 0.31774204929} Si25 40 0.0 1
14 {} {0.355426299485 0.538835563908 0.432784894945} Si26 41 0.0 1
14 {} {0.605523012571 0.536878311169 0.307173555613} Si27 42 0.0 1
14 {} {0.348643363813 0.457869274728 0.065679814983} Si28 43 0.0 1
14 {} {0.344475705783 0.22880502614 0.441944626011} Si29 44 0.0 1
14 {} {0.599926656512 0.45798782974 0.192212365823} Si30 45 0.0 1
14 {} {0.594402416572 0.228118671216 0.314053085116} Si31 46 0.0 1
8 {} {0.842897191825 0.595704454425 0.517602135025} O9 47 0.0 1
1 {} {0.939762997213 0.620917876615 0.517927810093} H8 48 0.0 1
8 {} {0.613608114481 0.588908264434 0.210717877143} O10 49 0.0 1
1 {} {0.512387796892 0.592869040832 0.151641293314} H9 50 0.0 1
8 {} {0.833453428591 0.177773847555 0.54174625614} O11 51 0.0 1
1 {} {0.432762211854 0.174383017675 0.601769916619} H10 52 0.0 1
8 {} {0.583466570068 0.176426876711 0.215937707961} O12 53 0.0 1
1 {} {0.682411353709 0.17303239317 0.155689052117} H11 54 0.0 1
14 {} {0.348021683236 0.307283514565 0.564183470925} Si32 55 0.0 1
14 {} {0.3484860187 0.383037027698 0.939283822315} Si33 56 0.0 1
14 {} {0.597907037535 0.307420403246 0.693312018886} Si34 57 0.0 1
14 {} {0.598752783961 0.385201921262 0.812622302072} Si35 58 0.0 1
14 {} {0.347375926165 0.536498663948 0.95020735171} Si36 59 0.0 1
14 {} {0.596965318791 0.53866913075 0.824921411305} Si37 60 0.0 1
14 {} {0.349009653906 0.463391641544 0.563915462925} Si38 61 0.0 1
14 {} {0.344137976781 0.228069933922 0.942804704301} Si39 62 0.0 1
14 {} {0.59950590718 0.463540163032 0.692665054462} Si40 63 0.0 1
14 {} {0.594214728672 0.228873806369 0.815076446949} Si41 64 0.0 1
8 {} {0.86182997834 0.589289527874 0.0443345882914} O13 65 0.0 1
1 {} {0.761850103193 0.593263705107 0.104709662286} H12 66 0.0 1
8 {} {0.591965797276 0.59375143957 0.742891988622} O14 67 0.0 1
14 {} {0.603705719707 0.657840959559 0.741171710924} Si42 68 0.0 1
8 {} {0.833501129264 0.176510820659 0.0410391998594} O15 69 0.0 1
1 {} {0.432296331696 0.173033242734 0.101267645043} H13 70 0.0 1
8 {} {0.583458891941 0.177879063614 0.715031814853} O16 71 0.0 1
1 {} {0.682811889081 0.174602821592 0.654918229056} H14 72 0.0 1
7 {} {0.468034473348 0.683921749619 0.63438805038} N 73 0.0 1
1 {} {0.457798812624 0.724878570816 0.640278813793} H16 74 0.0 1
9 {} {0.807127146002 0.672169619388 0.721411022826} F4 75 0.0 1
9 {} {0.390675535954 0.680305284904 0.388084650251} F5 76 0.0 1
9 {} {0.5622512321 0.681078246991 0.874937047545} F3 77 0.0 1
9 {} {0.140452420932 0.670481573197 0.536350404974} F1 78 0.0 1
9 {} {0.423874032689 0.79352031398 0.665919723618} F2 79 0.0 1
9 {} {0.579034801292 0.795709298031 0.563786513717} 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