./iterations/neb0_image03_iter54.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848411102361 0.307119013584 0.0630444849062} Si1 1 0.0 1
14 {} {0.848923564466 0.3852051767 0.444830527275} Si2 2 0.0 1
14 {} {0.0983882229002 0.307034799996 0.192989786257} Si3 3 0.0 1
14 {} {0.0986858890228 0.383246282582 0.317935413656} Si4 4 0.0 1
14 {} {0.85585006435 0.54107241161 0.436555440997} Si5 5 0.0 1
14 {} {0.103461974893 0.537551761218 0.307687175216} Si6 6 0.0 1
14 {} {0.850208432683 0.458850886407 0.0646574471239} Si7 7 0.0 1
14 {} {0.845101116357 0.229343188953 0.44213769702} Si8 8 0.0 1
14 {} {0.0996778291022 0.458542268265 0.193192050622} Si9 9 0.0 1
14 {} {0.0949754222175 0.228582126651 0.313981151105} Si10 10 0.0 1
8 {} {0.354683664234 0.592761501179 0.52222702185} O1 11 0.0 1
14 {} {0.332744199541 0.65706373154 0.528841694655} Si11 12 0.0 1
8 {} {0.111375283492 0.589750440106 0.211756479964} O2 13 0.0 1
1 {} {0.0116203468426 0.5933171681 0.151279681358} H1 14 0.0 1
8 {} {0.334113882111 0.177890859108 0.541104400649} O3 15 0.0 1
1 {} {0.933172633416 0.174782703251 0.601536458141} H2 16 0.0 1
8 {} {0.0837897483511 0.176872977087 0.216006999938} O4 17 0.0 1
1 {} {0.182774830746 0.173361677486 0.155839494188} H3 18 0.0 1
14 {} {0.848827925192 0.307686219829 0.564601047617} Si12 19 0.0 1
14 {} {0.84922202264 0.383748388711 0.939081967447} Si13 20 0.0 1
14 {} {0.0989355432015 0.308249209605 0.693811912488} Si14 21 0.0 1
14 {} {0.0995114596411 0.386546459189 0.812295837304} Si15 22 0.0 1
14 {} {0.850290901833 0.537685199103 0.948605294458} Si16 23 0.0 1
14 {} {0.101495958206 0.541644511163 0.824019582729} Si17 24 0.0 1
14 {} {0.850180219612 0.464037700006 0.562730823783} Si18 25 0.0 1
14 {} {0.845061504484 0.228512599952 0.942644632904} Si19 26 0.0 1
14 {} {0.099173119644 0.46545346777 0.693382961537} Si20 27 0.0 1
14 {} {0.0951755877718 0.229400200496 0.814873568203} Si21 28 0.0 1
8 {} {0.362758861566 0.588750963103 0.0469509676432} O5 29 0.0 1
1 {} {0.262470096277 0.593713069851 0.106184620287} H4 30 0.0 1
8 {} {0.128172474015 0.599056495827 0.753360202342} O6 31 0.0 1
1 {} {0.0301606100531 0.622278669483 0.734739730281} H5 32 0.0 1
8 {} {0.333927534908 0.176910568422 0.0410512638991} O7 33 0.0 1
1 {} {0.932971884752 0.173460841871 0.101191799854} H6 34 0.0 1
8 {} {0.0841391529011 0.178542171022 0.714532020822} O8 35 0.0 1
1 {} {0.183515721036 0.175025928388 0.654521649149} H7 36 0.0 1
14 {} {0.348345677749 0.307071682169 0.0630515107423} Si22 37 0.0 1
14 {} {0.348749236658 0.385424710521 0.444743883323} Si23 38 0.0 1
14 {} {0.598333081067 0.307078665 0.192930646491} Si24 39 0.0 1
14 {} {0.598977380014 0.383343008778 0.317882910579} Si25 40 0.0 1
14 {} {0.354330315035 0.540039892402 0.433997683588} Si26 41 0.0 1
14 {} {0.60637738182 0.538380697865 0.308659813516} Si27 42 0.0 1
14 {} {0.350313906329 0.458263014571 0.0665810986575} Si28 43 0.0 1
14 {} {0.345056694607 0.229199127862 0.442012552748} Si29 44 0.0 1
14 {} {0.601208628026 0.459006624846 0.19389452281} Si30 45 0.0 1
14 {} {0.595085297602 0.228671605213 0.314017573098} Si31 46 0.0 1
8 {} {0.853495279373 0.593719687337 0.526713848186} O9 47 0.0 1
1 {} {0.940970022513 0.621975578065 0.519747727548} H8 48 0.0 1
8 {} {0.614310198006 0.590095613362 0.211656031447} O10 49 0.0 1
1 {} {0.513142269535 0.59389637142 0.152330558421} H9 50 0.0 1
8 {} {0.833924782951 0.178094245424 0.54137097474} O11 51 0.0 1
1 {} {0.433268339911 0.174482464614 0.601290630925} H10 52 0.0 1
8 {} {0.584095494795 0.177008810282 0.215943383439} O12 53 0.0 1
1 {} {0.683034181817 0.173525876945 0.155725070576} H11 54 0.0 1
14 {} {0.348633618267 0.307723382772 0.56421961416} Si32 55 0.0 1
14 {} {0.349383009641 0.383702627278 0.939492273753} Si33 56 0.0 1
14 {} {0.598563186973 0.307931661111 0.693530756072} Si34 57 0.0 1
14 {} {0.599088920421 0.385873231095 0.812238231983} Si35 58 0.0 1
14 {} {0.349100837013 0.536592277498 0.951537770715} Si36 59 0.0 1
14 {} {0.597273755321 0.539450065487 0.824314360264} Si37 60 0.0 1
14 {} {0.348979725339 0.464021905451 0.563053157189} Si38 61 0.0 1
14 {} {0.345112973038 0.228478569275 0.942715373572} Si39 62 0.0 1
14 {} {0.59947492829 0.464224718913 0.692331463538} Si40 63 0.0 1
14 {} {0.595061797062 0.229278277533 0.814783039784} Si41 64 0.0 1
8 {} {0.861673278743 0.589729012624 0.0447970807787} O13 65 0.0 1
1 {} {0.761757746758 0.594145990817 0.104974361836} H12 66 0.0 1
8 {} {0.594640539685 0.59421076228 0.743604868659} O14 67 0.0 1
14 {} {0.596784067089 0.658850175164 0.743173633383} Si42 68 0.0 1
8 {} {0.834015070367 0.176944144873 0.0409737886286} O15 69 0.0 1
1 {} {0.432902025194 0.173455493457 0.101248117531} H13 70 0.0 1
8 {} {0.584034488006 0.178321485784 0.71475617775} O16 71 0.0 1
1 {} {0.683333089132 0.174925326459 0.654644504645} H14 72 0.0 1
7 {} {0.451502892647 0.683780854002 0.64266763757} N 73 0.0 1
1 {} {0.440295878746 0.726511987984 0.650198130831} H16 74 0.0 1
9 {} {0.797693907283 0.675014755516 0.719711776964} F4 75 0.0 1
9 {} {0.362795042221 0.679984359222 0.393286721849} F5 76 0.0 1
9 {} {0.560274596909 0.679906035632 0.880043079314} F3 77 0.0 1
9 {} {0.125735440869 0.668084936884 0.547891352783} F1 78 0.0 1
9 {} {0.451614917697 0.784536062136 0.643004689961} F2 79 0.0 1
9 {} {0.579349919526 0.766426898573 0.514325703048} 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
@data
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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