iterations/neb0_image06_iter15.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848937906546 0.307551137749 0.0629212901524} Si1 1 0.0 1
14 {} {0.849503709228 0.385242981396 0.444448847061} Si2 2 0.0 1
14 {} {0.0988207233311 0.307333597391 0.192484196844} Si3 3 0.0 1
14 {} {0.0989930009302 0.383402223857 0.317693055868} Si4 4 0.0 1
14 {} {0.858361158133 0.541961971441 0.437116344772} Si5 5 0.0 1
14 {} {0.102779258018 0.53749940027 0.306185699736} Si6 6 0.0 1
14 {} {0.847414827599 0.458881465887 0.0664123085715} Si7 7 0.0 1
14 {} {0.845276873816 0.229662725233 0.441999450534} Si8 8 0.0 1
14 {} {0.0992974740594 0.45846236227 0.19203462106} Si9 9 0.0 1
14 {} {0.0951188348679 0.228910365529 0.314021805519} Si10 10 0.0 1
8 {} {0.346820939385 0.592348553932 0.522500973593} O1 11 0.0 1
14 {} {0.331854379449 0.658072140671 0.521311639901} Si11 12 0.0 1
8 {} {0.112479907355 0.589661794521 0.210513512475} O2 13 0.0 1
1 {} {0.012599413135 0.593815994352 0.150043395695} H1 14 0.0 1
8 {} {0.334266045586 0.17794690399 0.540748561251} O3 15 0.0 1
1 {} {0.933308517664 0.17507767122 0.601332761928} H2 16 0.0 1
8 {} {0.0840061857023 0.177186994067 0.215965401442} O4 17 0.0 1
1 {} {0.183033260749 0.173683254025 0.155837650259} H3 18 0.0 1
14 {} {0.849332169493 0.307973409145 0.564950237092} Si12 19 0.0 1
14 {} {0.849280035012 0.384225833726 0.939046036839} Si13 20 0.0 1
14 {} {0.0990771752313 0.308861339391 0.694076149229} Si14 21 0.0 1
14 {} {0.100085220966 0.387228818824 0.812703330344} Si15 22 0.0 1
14 {} {0.850428150762 0.53719103914 0.949123016283} Si16 23 0.0 1
14 {} {0.100392815546 0.5407543525 0.8250220546} Si17 24 0.0 1
14 {} {0.850896192144 0.464138458008 0.561448275964} Si18 25 0.0 1
14 {} {0.845314185818 0.228890523232 0.942464720585} Si19 26 0.0 1
14 {} {0.100129143405 0.46518089986 0.69056723335} Si20 27 0.0 1
14 {} {0.0954248625302 0.229967937733 0.815063582429} Si21 28 0.0 1
8 {} {0.363069930737 0.589207935725 0.0463612333561} O5 29 0.0 1
1 {} {0.262587322425 0.59373838488 0.106378187311} H4 30 0.0 1
8 {} {0.120932413768 0.600881801732 0.77119229004} O6 31 0.0 1
1 {} {0.0666911247902 0.627040006156 0.712801868627} H5 32 0.0 1
8 {} {0.334184131297 0.177338836349 0.0410873772626} O7 33 0.0 1
1 {} {0.933256002541 0.173836465391 0.101159898886} H6 34 0.0 1
8 {} {0.0843829129039 0.179254062472 0.714227189591} O8 35 0.0 1
1 {} {0.18387088194 0.175599007791 0.654365872028} H7 36 0.0 1
14 {} {0.348940571424 0.307556671749 0.0630352312045} Si22 37 0.0 1
14 {} {0.34961150756 0.384726937511 0.443626344227} Si23 38 0.0 1
14 {} {0.59899020144 0.307708397753 0.192422952964} Si24 39 0.0 1
14 {} {0.599959225788 0.383822444322 0.317877104442} Si25 40 0.0 1
14 {} {0.351766709624 0.53923669001 0.433104036883} Si26 41 0.0 1
14 {} {0.606732291372 0.54022033369 0.310904220374} Si27 42 0.0 1
14 {} {0.35254828551 0.458696923646 0.0680465581649} Si28 43 0.0 1
14 {} {0.345109046224 0.229361973074 0.441828349123} Si29 44 0.0 1
14 {} {0.60109709805 0.460234711946 0.197439528685} Si30 45 0.0 1
14 {} {0.59523731866 0.229213753093 0.314113688597} Si31 46 0.0 1
8 {} {0.860390613757 0.593092016234 0.532452453272} O9 47 0.0 1
1 {} {0.948622966898 0.621232143453 0.528189920744} H8 48 0.0 1
8 {} {0.615319294543 0.590701900947 0.210425890577} O10 49 0.0 1
1 {} {0.514111293966 0.594510626964 0.150467381626} H9 50 0.0 1
8 {} {0.834078790502 0.17833177909 0.541139219708} O11 51 0.0 1
1 {} {0.433329817209 0.174622993337 0.60101767333} H10 52 0.0 1
8 {} {0.584387513588 0.17754855497 0.21588049903} O12 53 0.0 1
1 {} {0.683367672891 0.173997274474 0.155715398198} H11 54 0.0 1
14 {} {0.348613492608 0.307650809478 0.564882109216} Si32 55 0.0 1
14 {} {0.350414991675 0.384301437477 0.939551065115} Si33 56 0.0 1
14 {} {0.598926507629 0.308277133706 0.693236841748} Si34 57 0.0 1
14 {} {0.599752998 0.386324849941 0.812199198777} Si35 58 0.0 1
14 {} {0.351516599656 0.536946145011 0.950991969549} Si36 59 0.0 1
14 {} {0.599378977156 0.54033822546 0.82321705184} Si37 60 0.0 1
14 {} {0.350759695652 0.463109406128 0.562429527265} Si38 61 0.0 1
14 {} {0.345366207691 0.228899205703 0.942617816661} Si39 62 0.0 1
14 {} {0.600916830568 0.464651857355 0.690931134656} Si40 63 0.0 1
14 {} {0.595276925553 0.229638056367 0.814957713092} Si41 64 0.0 1
8 {} {0.862641396787 0.589814353817 0.0436486900236} O13 65 0.0 1
1 {} {0.762953127772 0.593801432619 0.104946191234} H12 66 0.0 1
8 {} {0.592435457788 0.595437200584 0.742484248649} O14 67 0.0 1
14 {} {0.603640458539 0.65987456214 0.74387482727} Si42 68 0.0 1
8 {} {0.834278333777 0.17734544162 0.0409730498551} O15 69 0.0 1
1 {} {0.433249815576 0.173885415153 0.101205422362} H13 70 0.0 1
8 {} {0.584172843787 0.178780740534 0.714524530652} O16 71 0.0 1
1 {} {0.683539604662 0.175363404746 0.654476492678} H14 72 0.0 1
7 {} {0.461900484487 0.686116213698 0.634100889627} N 73 0.0 1
1 {} {0.440936475433 0.7490329799 0.649342412315} H16 74 0.0 1
9 {} {0.800171173784 0.678486233343 0.720070490468} F4 75 0.0 1
9 {} {0.316815558566 0.678820464375 0.384556551551} F5 76 0.0 1
9 {} {0.545905193314 0.68100203466 0.877072686222} F3 77 0.0 1
9 {} {0.131472602314 0.666733227713 0.572161114785} F1 78 0.0 1
9 {} {0.433991857639 0.786539583636 0.662517521573} F2 79 0.0 1
9 {} {0.571207760612 0.710437122557 0.499985266734} 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