iterations/neb0_image09_iter24.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849539470112 0.308033202243 0.0624477278151} Si1 1 0.0 1
14 {} {0.850202160982 0.385358076394 0.444340024045} Si2 2 0.0 1
14 {} {0.0995026983256 0.307688863671 0.192436748397} Si3 3 0.0 1
14 {} {0.099612813527 0.383666557114 0.317577484635} Si4 4 0.0 1
14 {} {0.860468457482 0.543128712801 0.439624326067} Si5 5 0.0 1
14 {} {0.102922023015 0.537747476668 0.30470352668} Si6 6 0.0 1
14 {} {0.847003157049 0.459203682609 0.0666851831872} Si7 7 0.0 1
14 {} {0.845932914006 0.23006275716 0.44224894073} Si8 8 0.0 1
14 {} {0.0992990556875 0.458723674384 0.192168453645} Si9 9 0.0 1
14 {} {0.095648854311 0.229260394419 0.313595193433} Si10 10 0.0 1
8 {} {0.33499397011 0.592723450354 0.523016577788} O1 11 0.0 1
14 {} {0.351718906546 0.659751158103 0.516727939718} Si11 12 0.0 1
8 {} {0.113196829687 0.589445585869 0.208509652127} O2 13 0.0 1
1 {} {0.013212790935 0.594384555999 0.149083950082} H1 14 0.0 1
8 {} {0.334829705071 0.178075738358 0.54027200994} O3 15 0.0 1
1 {} {0.933721445417 0.175356662722 0.600962612197} H2 16 0.0 1
8 {} {0.0845388029032 0.177507328596 0.215908474043} O4 17 0.0 1
1 {} {0.183555756274 0.173969605606 0.155808503155} H3 18 0.0 1
14 {} {0.850194237447 0.308305195176 0.565079210568} Si12 19 0.0 1
14 {} {0.849285706395 0.384793093032 0.939035973748} Si13 20 0.0 1
14 {} {0.0998182395286 0.30968294161 0.694734499982} Si14 21 0.0 1
14 {} {0.100615541271 0.388283899334 0.813184942075} Si15 22 0.0 1
14 {} {0.852190719072 0.537549340304 0.950935747053} Si16 23 0.0 1
14 {} {0.103971225929 0.543076382926 0.820922255177} Si17 24 0.0 1
14 {} {0.851187971312 0.464514953071 0.559903478783} Si18 25 0.0 1
14 {} {0.845964093506 0.229334566478 0.942552310591} Si19 26 0.0 1
14 {} {0.101289287294 0.466394878694 0.689950086154} Si20 27 0.0 1
14 {} {0.0961299340127 0.230549001618 0.81489815033} Si21 28 0.0 1
8 {} {0.363545161854 0.589526134968 0.0466513750037} O5 29 0.0 1
1 {} {0.26347087985 0.594167295135 0.106963199362} H4 30 0.0 1
8 {} {0.109219283433 0.60443620876 0.780993228582} O6 31 0.0 1
1 {} {0.107259755716 0.626201875987 0.705359072747} H5 32 0.0 1
8 {} {0.334843187185 0.177835017578 0.041061912985} O7 33 0.0 1
1 {} {0.933859770592 0.174166859427 0.100991565432} H6 34 0.0 1
8 {} {0.0849805598471 0.180029148021 0.713801633091} O8 35 0.0 1
1 {} {0.184559238695 0.176143052766 0.654110308608} H7 36 0.0 1
14 {} {0.349623043019 0.30804531093 0.0625735577981} Si22 37 0.0 1
14 {} {0.350218087583 0.384740992292 0.443300545863} Si23 38 0.0 1
14 {} {0.599645322053 0.308291615909 0.192405549551} Si24 39 0.0 1
14 {} {0.600778865075 0.384256627145 0.318016415632} Si25 40 0.0 1
14 {} {0.350356278194 0.54110416017 0.435766581285} Si26 41 0.0 1
14 {} {0.607173711231 0.542228488207 0.31243037174} Si27 42 0.0 1
14 {} {0.354308765351 0.459016207558 0.0691393443897} Si28 43 0.0 1
14 {} {0.345482525799 0.229681421615 0.44214202633} Si29 44 0.0 1
14 {} {0.602392622503 0.461486743734 0.200097666713} Si30 45 0.0 1
14 {} {0.595794249837 0.229819436554 0.31386577398} Si31 46 0.0 1
8 {} {0.873501576325 0.591016910576 0.540120215002} O9 47 0.0 1
1 {} {0.952477460093 0.621689246631 0.534020348249} H8 48 0.0 1
8 {} {0.616577832435 0.59148324809 0.209852797064} O10 49 0.0 1
1 {} {0.515363136888 0.595639863109 0.150948879935} H9 50 0.0 1
8 {} {0.834583776595 0.17859741188 0.540730976505} O11 51 0.0 1
1 {} {0.433824130671 0.174744479203 0.600543940507} H10 52 0.0 1
8 {} {0.585033756333 0.178155481521 0.215890443067} O12 53 0.0 1
1 {} {0.684000501383 0.174517200193 0.155766297673} H11 54 0.0 1
14 {} {0.349079165147 0.307881727852 0.564821965629} Si32 55 0.0 1
14 {} {0.351407496246 0.384944355142 0.93975302287} Si33 56 0.0 1
14 {} {0.599502154026 0.308774203246 0.693522006646} Si34 57 0.0 1
14 {} {0.600270033489 0.386952291422 0.812018922282} Si35 58 0.0 1
14 {} {0.354374146832 0.537156905524 0.953567389387} Si36 59 0.0 1
14 {} {0.601234749567 0.541410640047 0.81911285696} Si37 60 0.0 1
14 {} {0.351822830804 0.463435719511 0.560515215162} Si38 61 0.0 1
14 {} {0.346206198452 0.229333764662 0.942688667163} Si39 62 0.0 1
14 {} {0.601649878184 0.465059227728 0.690749779596} Si40 63 0.0 1
14 {} {0.595990690515 0.230047118796 0.814588264645} Si41 64 0.0 1
8 {} {0.861633013914 0.590176144272 0.0435601504924} O13 65 0.0 1
1 {} {0.763371810242 0.594411846469 0.105534714382} H12 66 0.0 1
8 {} {0.596020449404 0.596765558253 0.743043779607} O14 67 0.0 1
14 {} {0.59282480337 0.662583194629 0.743591572468} Si42 68 0.0 1
8 {} {0.834861353542 0.177830920342 0.0408952486576} O15 69 0.0 1
1 {} {0.433852729151 0.174336387255 0.101190094451} H13 70 0.0 1
8 {} {0.584722621311 0.179259376554 0.714250074231} O16 71 0.0 1
1 {} {0.684077245657 0.175717446382 0.654259698541} H14 72 0.0 1
7 {} {0.444552080632 0.688587613382 0.645577385836} N 73 0.0 1
1 {} {0.441839456332 0.752011292877 0.647793173952} H16 74 0.0 1
9 {} {0.790481098963 0.680582801145 0.720832641821} F4 75 0.0 1
9 {} {0.261527918235 0.681938209658 0.391698489453} F5 76 0.0 1
9 {} {0.541498480439 0.6801338525 0.880683898769} F3 77 0.0 1
9 {} {0.137578140961 0.663156743739 0.587549130882} F1 78 0.0 1
9 {} {0.43589981633 0.790579590356 0.661723232802} F2 79 0.0 1
9 {} {0.556344061222 0.657775195755 0.455871954584} F6 80 0.0 1
@end
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
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
IgtJ int 0
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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end