iterations/neb0_image09_iter16.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 {} {0.849574313606 0.308077900892 0.0623443954619} Si1 1 0.0 1
14 {} {0.850264253271 0.385387411567 0.444259546435} Si2 2 0.0 1
14 {} {0.0995196823121 0.30773065559 0.192329279542} Si3 3 0.0 1
14 {} {0.0997388194649 0.383675488411 0.317579128571} Si4 4 0.0 1
14 {} {0.860755963447 0.543224553942 0.43960143829} Si5 5 0.0 1
14 {} {0.102906781623 0.537741654883 0.304606234816} Si6 6 0.0 1
14 {} {0.846817072932 0.459281076024 0.0667595793048} Si7 7 0.0 1
14 {} {0.845969415347 0.230127777376 0.442244759417} Si8 8 0.0 1
14 {} {0.0992946765161 0.458708776946 0.191934099289} Si9 9 0.0 1
14 {} {0.0956759159877 0.229324911381 0.313599384561} Si10 10 0.0 1
8 {} {0.325039182949 0.590355987484 0.52808074698} O1 11 0.0 1
14 {} {0.346806656036 0.657853291386 0.518629250483} Si11 12 0.0 1
8 {} {0.113258417007 0.589566515077 0.208390247741} O2 13 0.0 1
1 {} {0.0131796321329 0.594440908157 0.148731604173} H1 14 0.0 1
8 {} {0.334838386875 0.178092018953 0.540225782958} O3 15 0.0 1
1 {} {0.933726029882 0.175386406459 0.600925263945} H2 16 0.0 1
8 {} {0.08455993031 0.177558711871 0.215928508568} O4 17 0.0 1
1 {} {0.183555293029 0.174021060259 0.155810382224} H3 18 0.0 1
14 {} {0.850299475013 0.308366353978 0.565124996269} Si12 19 0.0 1
14 {} {0.84933085093 0.384852915236 0.938975775738} Si13 20 0.0 1
14 {} {0.0998685993789 0.309768651357 0.694824946176} Si14 21 0.0 1
14 {} {0.100783653132 0.388443173381 0.813217281598} Si15 22 0.0 1
14 {} {0.85258376586 0.537685092426 0.950846040529} Si16 23 0.0 1
14 {} {0.104296219456 0.542595746435 0.821023414628} Si17 24 0.0 1
14 {} {0.851432259164 0.464512161031 0.559993657589} Si18 25 0.0 1
14 {} {0.845974895764 0.229374740095 0.942490315626} Si19 26 0.0 1
14 {} {0.101416739635 0.466569707973 0.690064409512} Si20 27 0.0 1
14 {} {0.0961407518701 0.230613270232 0.814931896544} Si21 28 0.0 1
8 {} {0.3636096087 0.589623030895 0.0466586380288} O5 29 0.0 1
1 {} {0.263413733649 0.594221570203 0.10711505313} H4 30 0.0 1
8 {} {0.10936231596 0.604277635624 0.780601554618} O6 31 0.0 1
1 {} {0.107786097421 0.626941630871 0.706096434533} H5 32 0.0 1
8 {} {0.33488598233 0.177901293587 0.0410525076134} O7 33 0.0 1
1 {} {0.933870080485 0.17422921834 0.100993051276} H6 34 0.0 1
8 {} {0.0850611809088 0.180101447128 0.713805789472} O8 35 0.0 1
1 {} {0.184594636943 0.176218739061 0.654060542402} H7 36 0.0 1
14 {} {0.349677344324 0.308110252827 0.0625050727192} Si22 37 0.0 1
14 {} {0.350352574054 0.384663177649 0.443319116481} Si23 38 0.0 1
14 {} {0.599704529142 0.30834860925 0.192337048934} Si24 39 0.0 1
14 {} {0.600813352106 0.384379367245 0.317884671485} Si25 40 0.0 1
14 {} {0.349093860033 0.540156917042 0.435497546111} Si26 41 0.0 1
14 {} {0.606784005447 0.54299570182 0.313674775888} Si27 42 0.0 1
14 {} {0.354568082635 0.459026212994 0.0692392308494} Si28 43 0.0 1
14 {} {0.345487827543 0.229725217616 0.442137130209} Si29 44 0.0 1
14 {} {0.602292328291 0.461907689246 0.200778484652} Si30 45 0.0 1
14 {} {0.595805970208 0.229893337385 0.313893577505} Si31 46 0.0 1
8 {} {0.874096078922 0.591033112179 0.540732757742} O9 47 0.0 1
1 {} {0.953758828707 0.621594730121 0.535906219612} H8 48 0.0 1
8 {} {0.617569045824 0.591389869869 0.208668172448} O10 49 0.0 1
1 {} {0.515421228869 0.595805539323 0.150449764673} H9 50 0.0 1
8 {} {0.834575842911 0.178645876385 0.540713369428} O11 51 0.0 1
1 {} {0.433808068758 0.174765380389 0.600521790022} H10 52 0.0 1
8 {} {0.585047253291 0.178229986165 0.215899827772} O12 53 0.0 1
1 {} {0.684034203901 0.174587892527 0.155796092608} H11 54 0.0 1
14 {} {0.349068378465 0.307879167109 0.56487802806} Si32 55 0.0 1
14 {} {0.351627923301 0.385001987736 0.939638312298} Si33 56 0.0 1
14 {} {0.599544527873 0.308818611358 0.693493881886} Si34 57 0.0 1
14 {} {0.600396141635 0.387007623197 0.811904832443} Si35 58 0.0 1
14 {} {0.354517073515 0.537211244349 0.953666468097} Si36 59 0.0 1
14 {} {0.601228757641 0.541679476403 0.818628114157} Si37 60 0.0 1
14 {} {0.351715914926 0.463123483081 0.560487734569} Si38 61 0.0 1
14 {} {0.346214067011 0.229395786254 0.942660435094} Si39 62 0.0 1
14 {} {0.601617343598 0.465106027665 0.690480995744} Si40 63 0.0 1
14 {} {0.595990880244 0.230111068019 0.814613432873} Si41 64 0.0 1
8 {} {0.861975970246 0.590269503054 0.0434538992838} O13 65 0.0 1
1 {} {0.763306295482 0.5943715169 0.105701420933} H12 66 0.0 1
8 {} {0.5956097182 0.59695669251 0.742825640079} O14 67 0.0 1
14 {} {0.593564041128 0.662473121322 0.742530497816} Si42 68 0.0 1
8 {} {0.834882817396 0.177879746837 0.0408762442186} O15 69 0.0 1
1 {} {0.433907577172 0.174395729551 0.101173656497} H13 70 0.0 1
8 {} {0.584748454014 0.179326787454 0.714254522056} O16 71 0.0 1
1 {} {0.684087632304 0.175792609377 0.654237236723} H14 72 0.0 1
7 {} {0.450249785879 0.688160786262 0.640914255104} N 73 0.0 1
1 {} {0.44194676273 0.751602667024 0.646389829276} H16 74 0.0 1
9 {} {0.790669637176 0.680842372697 0.721459606279} F4 75 0.0 1
9 {} {0.267118529558 0.682464686913 0.393300150673} F5 76 0.0 1
9 {} {0.539928328641 0.680275376545 0.878807147091} F3 77 0.0 1
9 {} {0.138860342408 0.662979759688 0.587822669151} F1 78 0.0 1
9 {} {0.436320870337 0.791053903749 0.662433893323} F2 79 0.0 1
9 {} {0.5538632054 0.65814421801 0.453807845441} 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 {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end