iterations/neb0_image03_iter3.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 {} {0.848239982743 0.307019431939 0.063122364226} Si1 1 0.0 1
14 {} {0.848651209449 0.385118356998 0.444543166917} Si2 2 0.0 1
14 {} {0.0980836301766 0.306956545913 0.193016287301} Si3 3 0.0 1
14 {} {0.0984808285234 0.383087829704 0.317973003477} Si4 4 0.0 1
14 {} {0.85542542633 0.541333465755 0.436115038087} Si5 5 0.0 1
14 {} {0.103256064119 0.537256509202 0.307445692122} Si6 6 0.0 1
14 {} {0.848538039751 0.458223926934 0.0655904272454} Si7 7 0.0 1
14 {} {0.844579074012 0.229159658738 0.442068354729} Si8 8 0.0 1
14 {} {0.0990709019902 0.458256680314 0.192774286243} Si9 9 0.0 1
14 {} {0.0945452592861 0.228493018536 0.314095367725} Si10 10 0.0 1
8 {} {0.349777088509 0.59179813925 0.521886533834} O1 11 0.0 1
14 {} {0.349640490848 0.656548238478 0.52035063049} Si11 12 0.0 1
8 {} {0.112030069036 0.589540860073 0.211663260206} O2 13 0.0 1
1 {} {0.0121225228763 0.593445975475 0.151567615309} H1 14 0.0 1
8 {} {0.3336470535 0.177743096286 0.541259609678} O3 15 0.0 1
1 {} {0.932848157329 0.174739224136 0.601767777123} H2 16 0.0 1
8 {} {0.0835055921386 0.176828545407 0.216044150758} O4 17 0.0 1
1 {} {0.182475136485 0.173309940519 0.155863989304} H3 18 0.0 1
14 {} {0.848293720395 0.307584131005 0.564402669726} Si12 19 0.0 1
14 {} {0.8491947553 0.383482011464 0.93893569126} Si13 20 0.0 1
14 {} {0.0982268498139 0.307985539711 0.693589347247} Si14 21 0.0 1
14 {} {0.0993745320734 0.386111665972 0.812341987284} Si15 22 0.0 1
14 {} {0.850666044836 0.536867447208 0.949724284704} Si16 23 0.0 1
14 {} {0.0996407440273 0.541220516016 0.821588708315} Si17 24 0.0 1
14 {} {0.850195452197 0.464036107911 0.562190204076} Si18 25 0.0 1
14 {} {0.844570400682 0.228415571401 0.942742997074} Si19 26 0.0 1
14 {} {0.0994485250402 0.464654752642 0.69225422433} Si20 27 0.0 1
14 {} {0.0946082928407 0.229297921441 0.815018069107} Si21 28 0.0 1
8 {} {0.361270315112 0.588857929334 0.0461516965775} O5 29 0.0 1
1 {} {0.261700463205 0.593434521719 0.106451254379} H4 30 0.0 1
8 {} {0.111634391656 0.596593860758 0.753985044492} O6 31 0.0 1
1 {} {0.0389424185779 0.624348440325 0.729397959934} H5 32 0.0 1
8 {} {0.333550575151 0.176817429891 0.0410894324254} O7 33 0.0 1
1 {} {0.932613368831 0.173418590969 0.101369778948} H6 34 0.0 1
8 {} {0.0837626801411 0.178441843305 0.714705282763} O8 35 0.0 1
1 {} {0.183128984713 0.174956780102 0.654672956224} H7 36 0.0 1
14 {} {0.348071385946 0.306994129247 0.0631796939574} Si22 37 0.0 1
14 {} {0.348943409517 0.384728945626 0.444099308108} Si23 38 0.0 1
14 {} {0.598212904693 0.306998948555 0.192838525492} Si24 39 0.0 1
14 {} {0.599059887927 0.383171196611 0.317742801717} Si25 40 0.0 1
14 {} {0.353748489537 0.539144359437 0.434015780677} Si26 41 0.0 1
14 {} {0.605503659597 0.538646775509 0.309040343171} Si27 42 0.0 1
14 {} {0.350141744916 0.458087928646 0.0664952215877} Si28 43 0.0 1
14 {} {0.344612589913 0.228983306971 0.442017849447} Si29 44 0.0 1
14 {} {0.600191912063 0.458965294201 0.194626385951} Si30 45 0.0 1
14 {} {0.594619646016 0.228511414429 0.31393472136} Si31 46 0.0 1
8 {} {0.850690658783 0.594505575406 0.522780561391} O9 47 0.0 1
1 {} {0.943224565128 0.621039255815 0.523688432307} H8 48 0.0 1
8 {} {0.615096203365 0.589257142899 0.209271194614} O10 49 0.0 1
1 {} {0.513247929677 0.593584841828 0.150931293571} H9 50 0.0 1
8 {} {0.83360163454 0.178013324219 0.541563167719} O11 51 0.0 1
1 {} {0.432752325505 0.174451606095 0.601537531964} H10 52 0.0 1
8 {} {0.583774687279 0.176844760178 0.215880757986} O12 53 0.0 1
1 {} {0.682668793365 0.173367787607 0.155602585132} H11 54 0.0 1
14 {} {0.348105299272 0.307350087425 0.564384906997} Si32 55 0.0 1
14 {} {0.349239814775 0.383493819155 0.939213973776} Si33 56 0.0 1
14 {} {0.598178646487 0.307745512817 0.693344288089} Si34 57 0.0 1
14 {} {0.599223460045 0.385632480679 0.812408153802} Si35 58 0.0 1
14 {} {0.349291289914 0.53668083271 0.95108681447} Si36 59 0.0 1
14 {} {0.598104185817 0.539662630586 0.822667374632} Si37 60 0.0 1
14 {} {0.349752001527 0.463178557852 0.562805095781} Si38 61 0.0 1
14 {} {0.344520865159 0.228403912026 0.942830785565} Si39 62 0.0 1
14 {} {0.600096071847 0.463939685737 0.692019008131} Si40 63 0.0 1
14 {} {0.594512535719 0.229175726751 0.815018247023} Si41 64 0.0 1
8 {} {0.862003268977 0.589381638726 0.0441308820206} O13 65 0.0 1
1 {} {0.762362056088 0.593378363595 0.105018438244} H12 66 0.0 1
8 {} {0.592577256132 0.594752276343 0.742900475059} O14 67 0.0 1
14 {} {0.60079501133 0.659492463323 0.740581081371} Si42 68 0.0 1
8 {} {0.833749802398 0.176839408029 0.0410390106979} O15 69 0.0 1
1 {} {0.432580861673 0.173342379347 0.101248835522} H13 70 0.0 1
8 {} {0.583617395699 0.178276200433 0.714853085225} O16 71 0.0 1
1 {} {0.682929653387 0.174918399526 0.654723531045} H14 72 0.0 1
7 {} {0.466670819058 0.685493164213 0.633576157179} N 73 0.0 1
1 {} {0.454266380061 0.733496532476 0.64204270654} H16 74 0.0 1
9 {} {0.803153837807 0.67429777984 0.721372795658} F4 75 0.0 1
9 {} {0.361381292096 0.680961914938 0.388981650578} F5 76 0.0 1
9 {} {0.556373442487 0.680786750166 0.875621332072} F3 77 0.0 1
9 {} {0.144734094689 0.668470066569 0.55004655467} F1 78 0.0 1
9 {} {0.426669458634 0.792707600031 0.665726063836} F2 79 0.0 1
9 {} {0.567252410308 0.761895028679 0.539604783873} 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