iterations/neb0_image02_iter53.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848243945358 0.306941554015 0.0632155087151} Si1 1 0.0 1
14 {} {0.848525881497 0.385172683179 0.444832824631} Si2 2 0.0 1
14 {} {0.098112163306 0.306888561653 0.193073573725} Si3 3 0.0 1
14 {} {0.0983145117516 0.383162125834 0.317925689046} Si4 4 0.0 1
14 {} {0.854715505411 0.540900258076 0.435616590106} Si5 5 0.0 1
14 {} {0.103007635872 0.537300683835 0.308095436329} Si6 6 0.0 1
14 {} {0.850151357836 0.458529500433 0.0647462707521} Si7 7 0.0 1
14 {} {0.844707358204 0.22911964425 0.442049344219} Si8 8 0.0 1
14 {} {0.0994039101418 0.458405017572 0.193048598187} Si9 9 0.0 1
14 {} {0.0946439253363 0.228399792718 0.314168158015} Si10 10 0.0 1
8 {} {0.35751859375 0.592353315219 0.519671494777} O1 11 0.0 1
14 {} {0.337412939902 0.656266308985 0.525180844028} Si11 12 0.0 1
8 {} {0.111499722311 0.589708036628 0.212415085006} O2 13 0.0 1
1 {} {0.0117387388167 0.593167928655 0.152001473778} H1 14 0.0 1
8 {} {0.333865322608 0.177757045503 0.541313343282} O3 15 0.0 1
1 {} {0.932997542868 0.174690237226 0.601757958651} H2 16 0.0 1
8 {} {0.0836159680359 0.176717743696 0.216018614525} O4 17 0.0 1
1 {} {0.182603838099 0.173280577873 0.155821181922} H3 18 0.0 1
14 {} {0.848490212802 0.307541702767 0.56448470082} Si12 19 0.0 1
14 {} {0.84918589942 0.383496256519 0.939055703858} Si13 20 0.0 1
14 {} {0.0985878276823 0.30789261205 0.693512005862} Si14 21 0.0 1
14 {} {0.0992851330048 0.386006611641 0.812168869981} Si15 22 0.0 1
14 {} {0.850431048094 0.537264350852 0.948697949045} Si16 23 0.0 1
14 {} {0.10027944738 0.541144658218 0.823366812135} Si17 24 0.0 1
14 {} {0.850089267532 0.464029963967 0.562866265543} Si18 25 0.0 1
14 {} {0.844745827383 0.228343841092 0.942622478991} Si19 26 0.0 1
14 {} {0.0988601275614 0.464843663138 0.693237540665} Si20 27 0.0 1
14 {} {0.0948271448326 0.229170351868 0.814985992893} Si21 28 0.0 1
8 {} {0.36194170755 0.588742055641 0.0464280161774} O5 29 0.0 1
1 {} {0.261994604604 0.593406217813 0.106122295907} H4 30 0.0 1
8 {} {0.1208143056 0.597866478702 0.747816388852} O6 31 0.0 1
1 {} {0.022731589278 0.621974568815 0.737970345915} H5 32 0.0 1
8 {} {0.333711372684 0.176712033415 0.0410505153475} O7 33 0.0 1
1 {} {0.932758344848 0.173366285546 0.101290049283} H6 34 0.0 1
8 {} {0.0838965091401 0.178232695596 0.714761386617} O8 35 0.0 1
1 {} {0.183241557224 0.174832792727 0.654684053194} H7 36 0.0 1
14 {} {0.348050862714 0.30689465451 0.0632493888699} Si22 37 0.0 1
14 {} {0.348488882819 0.385121799026 0.444625020089} Si23 38 0.0 1
14 {} {0.598134799942 0.306866367102 0.192910660912} Si24 39 0.0 1
14 {} {0.59871375708 0.383137564481 0.317784421015} Si25 40 0.0 1
14 {} {0.35483688911 0.538783453677 0.432407848615} Si26 41 0.0 1
14 {} {0.606278457162 0.537610780078 0.307931679107} Si27 42 0.0 1
14 {} {0.349624216709 0.458124548102 0.0662691970045} Si28 43 0.0 1
14 {} {0.344737980721 0.229009649188 0.441975057322} Si29 44 0.0 1
14 {} {0.600776095287 0.45855075457 0.193008213309} Si30 45 0.0 1
14 {} {0.594699952873 0.228435966424 0.314105542076} Si31 46 0.0 1
8 {} {0.848111776895 0.594825904034 0.522227203333} O9 47 0.0 1
1 {} {0.941604422077 0.621223748432 0.519239444871} H8 48 0.0 1
8 {} {0.613910314546 0.589570496645 0.211304928808} O10 49 0.0 1
1 {} {0.512808615025 0.59332934215 0.151973812449} H9 50 0.0 1
8 {} {0.83372982164 0.177939233546 0.541570327471} O11 51 0.0 1
1 {} {0.433041196044 0.17446976784 0.601541375221} H10 52 0.0 1
8 {} {0.583810924001 0.176749280345 0.215971100888} O12 53 0.0 1
1 {} {0.682751894744 0.17334265458 0.155726081886} H11 54 0.0 1
14 {} {0.348407391984 0.307492282364 0.564260045985} Si32 55 0.0 1
14 {} {0.349010753695 0.383455271565 0.939387466946} Si33 56 0.0 1
14 {} {0.598375301748 0.30771834804 0.693408628032} Si34 57 0.0 1
14 {} {0.599011644445 0.385590753269 0.812314454646} Si35 58 0.0 1
14 {} {0.348047106492 0.536518464247 0.950883133801} Si36 59 0.0 1
14 {} {0.597284444159 0.538549067216 0.825322063228} Si37 60 0.0 1
14 {} {0.348909155315 0.463510550891 0.563607881657} Si38 61 0.0 1
14 {} {0.344731237199 0.228316246576 0.942714235876} Si39 62 0.0 1
14 {} {0.599609374889 0.463804094566 0.692169158435} Si40 63 0.0 1
14 {} {0.594710008627 0.229117221255 0.814961166532} Si41 64 0.0 1
8 {} {0.861651869116 0.58959324414 0.0444064074931} O13 65 0.0 1
1 {} {0.761845953799 0.593674258847 0.104873830008} H12 66 0.0 1
8 {} {0.593789130569 0.593613083042 0.743672036105} O14 67 0.0 1
14 {} {0.600259865766 0.657814147106 0.74294951668} Si42 68 0.0 1
8 {} {0.833831359593 0.176758404082 0.0410082381026} O15 69 0.0 1
1 {} {0.432677037385 0.17330817791 0.101282398617} H13 70 0.0 1
8 {} {0.583781959463 0.178134581622 0.714895559552} O16 71 0.0 1
1 {} {0.683106377876 0.17481553802 0.65477204009} H14 72 0.0 1
7 {} {0.459761896434 0.682927393126 0.638255782347} N 73 0.0 1
1 {} {0.454061463403 0.7240160072 0.640966320067} H16 74 0.0 1
9 {} {0.801535415538 0.67380256532 0.721015936174} F4 75 0.0 1
9 {} {0.375682986001 0.680420235064 0.392133163129} F5 76 0.0 1
9 {} {0.560722991834 0.680585867669 0.877478180003} F3 77 0.0 1
9 {} {0.131740676474 0.668928853439 0.542707256992} F1 78 0.0 1
9 {} {0.439054973044 0.792232256561 0.655317570955} F2 79 0.0 1
9 {} {0.573380593067 0.78212326688 0.539594238216} 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