iterations/neb0_image07_iter15.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849117440237 0.307699406187 0.062753351511} Si1 1 0.0 1
14 {} {0.849729660729 0.385280847476 0.444477617752} Si2 2 0.0 1
14 {} {0.0990355885166 0.307455964896 0.19246016719} Si3 3 0.0 1
14 {} {0.0991836346931 0.383478016797 0.317583054058} Si4 4 0.0 1
14 {} {0.85918223833 0.542351601497 0.437687234406} Si5 5 0.0 1
14 {} {0.102790874231 0.537615611967 0.305869706284} Si6 6 0.0 1
14 {} {0.847279147042 0.459013534353 0.0664233423809} Si7 7 0.0 1
14 {} {0.845470491989 0.229788828832 0.442086895336} Si8 8 0.0 1
14 {} {0.0992925431966 0.458549486256 0.192094436414} Si9 9 0.0 1
14 {} {0.0952647354244 0.229034944718 0.313878357108} Si10 10 0.0 1
8 {} {0.343896055737 0.59257866909 0.522805771222} O1 11 0.0 1
14 {} {0.337817116274 0.65980627841 0.520454478796} Si11 12 0.0 1
8 {} {0.112765296223 0.589572013474 0.209902537815} O2 13 0.0 1
1 {} {0.0127960205734 0.593986310606 0.149727671395} H1 14 0.0 1
8 {} {0.334437862214 0.177995708947 0.540585556032} O3 15 0.0 1
1 {} {0.933430296219 0.175172077259 0.601213496127} H2 16 0.0 1
8 {} {0.0841667534569 0.177298771894 0.215967383872} O4 17 0.0 1
1 {} {0.18318388345 0.173787158749 0.1558309721} H3 18 0.0 1
14 {} {0.849657997589 0.308066944969 0.564979529886} Si12 19 0.0 1
14 {} {0.849319869429 0.384414186171 0.939078502404} Si13 20 0.0 1
14 {} {0.0993214060031 0.309134717593 0.69431413913} Si14 21 0.0 1
14 {} {0.100261390585 0.387581795921 0.812798435003} Si15 22 0.0 1
14 {} {0.851142362627 0.537310744624 0.949641898798} Si16 23 0.0 1
14 {} {0.1017063013 0.541265025214 0.823835634732} Si17 24 0.0 1
14 {} {0.851019576315 0.464261023813 0.560887580777} Si18 25 0.0 1
14 {} {0.845501641768 0.229026602393 0.942509659531} Si19 26 0.0 1
14 {} {0.100469800868 0.46559560805 0.690483896974} Si20 27 0.0 1
14 {} {0.0956206240746 0.230146633258 0.815003544037} Si21 28 0.0 1
8 {} {0.363242894003 0.589311169105 0.046403815102} O5 29 0.0 1
1 {} {0.262809851745 0.593871585019 0.106595244298} H4 30 0.0 1
8 {} {0.115611499416 0.601989876211 0.775418303185} O6 31 0.0 1
1 {} {0.0807152717824 0.626929208596 0.709494137561} H5 32 0.0 1
8 {} {0.334389522808 0.177503797911 0.0410688508058} O7 33 0.0 1
1 {} {0.933438136151 0.173955267377 0.101115617331} H6 34 0.0 1
8 {} {0.0845768260086 0.179498487598 0.714107160714} O8 35 0.0 1
1 {} {0.184084619537 0.175784346293 0.654272660298} H7 36 0.0 1
14 {} {0.34914447447 0.307715445379 0.0628859324027} Si22 37 0.0 1
14 {} {0.349809251166 0.384715721313 0.44354867592} Si23 38 0.0 1
14 {} {0.599197940615 0.307898850787 0.192401036983} Si24 39 0.0 1
14 {} {0.600265146372 0.38399527077 0.317805036185} Si25 40 0.0 1
14 {} {0.35111999708 0.53976114306 0.433669259173} Si26 41 0.0 1
14 {} {0.606847438149 0.540886248079 0.311663541641} Si27 42 0.0 1
14 {} {0.353135376184 0.458822059278 0.0683115885171} Si28 43 0.0 1
14 {} {0.345224577941 0.229466016373 0.441925731155} Si29 44 0.0 1
14 {} {0.601478983826 0.460721217668 0.198440374313} Si30 45 0.0 1
14 {} {0.595412346982 0.229404135632 0.314048560171} Si31 46 0.0 1
8 {} {0.864230553761 0.592445336605 0.534847274811} O9 47 0.0 1
1 {} {0.950153801992 0.621338306974 0.530257730768} H8 48 0.0 1
8 {} {0.615814936779 0.59093600648 0.210225153742} O10 49 0.0 1
1 {} {0.514482978855 0.594867611932 0.150496291133} H9 50 0.0 1
8 {} {0.834221861282 0.178421237771 0.541006332875} O11 51 0.0 1
1 {} {0.433474669706 0.174669732548 0.600873328307} H10 52 0.0 1
8 {} {0.584577911413 0.177747584298 0.215893895556} O12 53 0.0 1
1 {} {0.683563154065 0.174174415622 0.155738442885} H11 54 0.0 1
14 {} {0.348742749675 0.307724674935 0.564877088834} Si32 55 0.0 1
14 {} {0.350779877166 0.384501578009 0.939617914695} Si33 56 0.0 1
14 {} {0.599135402262 0.308443465395 0.693311964225} Si34 57 0.0 1
14 {} {0.599952029425 0.386532886787 0.812117382052} Si35 58 0.0 1
14 {} {0.352366597682 0.537027198535 0.951764539678} Si36 59 0.0 1
14 {} {0.600139586952 0.540695767251 0.821935315767} Si37 60 0.0 1
14 {} {0.351082431097 0.463156162385 0.561806172501} Si38 61 0.0 1
14 {} {0.345602834644 0.229037384736 0.942646487846} Si39 62 0.0 1
14 {} {0.601092403129 0.464773262498 0.690919892357} Si40 63 0.0 1
14 {} {0.59547567215 0.229781515049 0.814839949902} Si41 64 0.0 1
8 {} {0.862421184812 0.589922847819 0.0435134861687} O13 65 0.0 1
1 {} {0.763093843704 0.593964452595 0.105134156755} H12 66 0.0 1
8 {} {0.593784050022 0.595556265811 0.742740492088} O14 67 0.0 1
14 {} {0.601064468594 0.660335968884 0.744627576765} Si42 68 0.0 1
8 {} {0.834456835685 0.177498541026 0.0409384196319} O15 69 0.0 1
1 {} {0.433443018363 0.174039802114 0.101198154875} H13 70 0.0 1
8 {} {0.584342471932 0.178942498365 0.714459806647} O16 71 0.0 1
1 {} {0.683697937047 0.175493698468 0.654406509116} H14 72 0.0 1
7 {} {0.453226794469 0.686526911352 0.642870159767} N 73 0.0 1
1 {} {0.442357160016 0.748654313555 0.647894902099} H16 74 0.0 1
9 {} {0.797432566719 0.679231392648 0.720308572632} F4 75 0.0 1
9 {} {0.29477552487 0.679385360331 0.384024547401} F5 76 0.0 1
9 {} {0.544136804937 0.680828477495 0.878312276227} F3 77 0.0 1
9 {} {0.135177763043 0.665588293385 0.576632880027} F1 78 0.0 1
9 {} {0.43471825166 0.788836977201 0.662078763123} F2 79 0.0 1
9 {} {0.569659817598 0.693856018695 0.483425088236} 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
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@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