iterations/neb0_image01_iter68.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 {} {0.848006367841 0.306759984164 0.063429024518} Si1 1 0.0 1
14 {} {0.847964259285 0.385098282276 0.444779831822} Si2 2 0.0 1
14 {} {0.0977996881727 0.306768674027 0.193345493074} Si3 3 0.0 1
14 {} {0.0978013022126 0.383028867086 0.318151275244} Si4 4 0.0 1
14 {} {0.853469742543 0.540657024364 0.435123903855} Si5 5 0.0 1
14 {} {0.102888659093 0.537049470931 0.30862466774} Si6 6 0.0 1
14 {} {0.850054070783 0.458172328855 0.0647385643165} Si7 7 0.0 1
14 {} {0.844443829537 0.228895093953 0.442002566313} Si8 8 0.0 1
14 {} {0.0990116183499 0.458156649804 0.193081802303} Si9 9 0.0 1
14 {} {0.0944583239829 0.228234390009 0.31425931381} Si10 10 0.0 1
8 {} {0.361927509188 0.593069436728 0.517896112138} O1 11 0.0 1
14 {} {0.344292857713 0.656967552692 0.521192146949} Si11 12 0.0 1
8 {} {0.111129727967 0.589558055669 0.213127087577} O2 13 0.0 1
1 {} {0.0114901820929 0.593164516825 0.152772911963} H1 14 0.0 1
8 {} {0.333723642655 0.177705717633 0.541557536863} O3 15 0.0 1
1 {} {0.932912795879 0.174497237165 0.601849073144} H2 16 0.0 1
8 {} {0.0834931910432 0.176591485619 0.216005233125} O4 17 0.0 1
1 {} {0.182467492907 0.173116221494 0.155808592866} H3 18 0.0 1
14 {} {0.847995446619 0.307377625779 0.564270338599} Si12 19 0.0 1
14 {} {0.849234958814 0.383184788425 0.939043715159} Si13 20 0.0 1
14 {} {0.0981476326649 0.307509197112 0.69316094285} Si14 21 0.0 1
14 {} {0.0989794691783 0.385366781757 0.812125527454} Si15 22 0.0 1
14 {} {0.85024337528 0.536921729126 0.949067036087} Si16 23 0.0 1
14 {} {0.0989298169319 0.540666533943 0.822837038723} Si17 24 0.0 1
14 {} {0.84963584867 0.463851179889 0.563154713044} Si18 25 0.0 1
14 {} {0.84440494524 0.228157173012 0.942654627231} Si19 26 0.0 1
14 {} {0.0986354834612 0.464069494629 0.693333398948} Si20 27 0.0 1
14 {} {0.0944319607604 0.228922252291 0.814912604055} Si21 28 0.0 1
8 {} {0.361016960701 0.588620216872 0.046324347755} O5 29 0.0 1
1 {} {0.261377028602 0.59325483461 0.106225598605} H4 30 0.0 1
8 {} {0.110763485038 0.596441146211 0.742816717704} O6 31 0.0 1
1 {} {0.0137787711722 0.621354882548 0.741071560582} H5 32 0.0 1
8 {} {0.333458857388 0.176455989925 0.0410358433899} O7 33 0.0 1
1 {} {0.932562804353 0.173169950367 0.101282051997} H6 34 0.0 1
8 {} {0.0836925851135 0.177893279278 0.714941239497} O8 35 0.0 1
1 {} {0.183026394816 0.174539391826 0.654853992258} H7 36 0.0 1
14 {} {0.34776480425 0.306646533012 0.0635350650765} Si22 37 0.0 1
14 {} {0.34832652733 0.384876150837 0.444284165479} Si23 38 0.0 1
14 {} {0.597897292739 0.306686510783 0.193166235997} Si24 39 0.0 1
14 {} {0.598480249788 0.38300190762 0.317680633351} Si25 40 0.0 1
14 {} {0.355163763626 0.53882885049 0.432849004553} Si26 41 0.0 1
14 {} {0.605504880272 0.536880831173 0.307238698928} Si27 42 0.0 1
14 {} {0.348748747049 0.457814745126 0.0658903999264} Si28 43 0.0 1
14 {} {0.344579613485 0.228845024315 0.441938624513} Si29 44 0.0 1
14 {} {0.600302465488 0.458004265646 0.191950666048} Si30 45 0.0 1
14 {} {0.594516870704 0.228169893487 0.314103957814} Si31 46 0.0 1
8 {} {0.842973485297 0.595634181216 0.517703093548} O9 47 0.0 1
1 {} {0.939569540905 0.621053405641 0.517399442142} H8 48 0.0 1
8 {} {0.61367268335 0.588978115497 0.210942074435} O10 49 0.0 1
1 {} {0.512449871551 0.592987699093 0.151934429626} H9 50 0.0 1
8 {} {0.833608716509 0.177779983417 0.541703638041} O11 51 0.0 1
1 {} {0.432965346898 0.174404943762 0.601732473475} H10 52 0.0 1
8 {} {0.583598199194 0.176481236372 0.215968181078} O12 53 0.0 1
1 {} {0.682534766736 0.173056722178 0.155730182393} H11 54 0.0 1
14 {} {0.348082377311 0.307291776656 0.564166653182} Si32 55 0.0 1
14 {} {0.348474069617 0.38305218952 0.939329826978} Si33 56 0.0 1
14 {} {0.598013637025 0.307396554898 0.693238119924} Si34 57 0.0 1
14 {} {0.598834413907 0.385112077345 0.812782450072} Si35 58 0.0 1
14 {} {0.347935134858 0.536486622776 0.950395884613} Si36 59 0.0 1
14 {} {0.597490655241 0.538620186369 0.824988259362} Si37 60 0.0 1
14 {} {0.349021810509 0.463236892957 0.563872261813} Si38 61 0.0 1
14 {} {0.344269972532 0.228091486433 0.942775035077} Si39 62 0.0 1
14 {} {0.599536752198 0.463410007195 0.692831915217} Si40 63 0.0 1
14 {} {0.594320488992 0.228879056438 0.815037449538} Si41 64 0.0 1
8 {} {0.861827048701 0.589435608086 0.0442661365973} O13 65 0.0 1
1 {} {0.761782395433 0.59336140328 0.104507677823} H12 66 0.0 1
8 {} {0.591774913095 0.593663319178 0.743167066476} O14 67 0.0 1
14 {} {0.603054159187 0.657669722638 0.741616158436} Si42 68 0.0 1
8 {} {0.833642837309 0.17654528288 0.0409954526243} O15 69 0.0 1
1 {} {0.432438892227 0.173049075871 0.10125372984} H13 70 0.0 1
8 {} {0.583637703784 0.177873577287 0.715022797684} O16 71 0.0 1
1 {} {0.682987116631 0.174583956516 0.654914375979} H14 72 0.0 1
7 {} {0.467192545268 0.683648788609 0.63469222774} N 73 0.0 1
1 {} {0.456728903244 0.72451096335 0.640685785701} H16 74 0.0 1
9 {} {0.806250652084 0.67200845119 0.720730929391} F4 75 0.0 1
9 {} {0.391833598594 0.680273296131 0.388540093295} F5 76 0.0 1
9 {} {0.562043664563 0.680753336502 0.875661161752} F3 77 0.0 1
9 {} {0.138647258714 0.670111981509 0.535682938692} F1 78 0.0 1
9 {} {0.425848866041 0.793608302879 0.664394821536} F2 79 0.0 1
9 {} {0.580063926007 0.796381972072 0.562094686125} 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