iterations/neb0_image06_iter34.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 {} {0.848963803604 0.307567653431 0.0630293956329} Si1 1 0.0 1
14 {} {0.849482433098 0.38519829194 0.444160566853} Si2 2 0.0 1
14 {} {0.098898727154 0.307304583441 0.192430244967} Si3 3 0.0 1
14 {} {0.0988510630095 0.383454443184 0.317863063986} Si4 4 0.0 1
14 {} {0.856705428511 0.541127591047 0.436548632988} Si5 5 0.0 1
14 {} {0.103246787556 0.537574433257 0.307296612055} Si6 6 0.0 1
14 {} {0.848234428927 0.458844217518 0.0662969580925} Si7 7 0.0 1
14 {} {0.845326867124 0.229679860886 0.442001527923} Si8 8 0.0 1
14 {} {0.0995024986535 0.458567197405 0.191624735016} Si9 9 0.0 1
14 {} {0.0951453308271 0.228926683458 0.313998004017} Si10 10 0.0 1
8 {} {0.356903099086 0.594609246332 0.517009478173} O1 11 0.0 1
14 {} {0.320133388552 0.656530095654 0.521626840336} Si11 12 0.0 1
8 {} {0.111815897342 0.589951386281 0.210958809895} O2 13 0.0 1
1 {} {0.0124452933022 0.593475718012 0.150082560565} H1 14 0.0 1
8 {} {0.334395561385 0.17796488833 0.540713505677} O3 15 0.0 1
1 {} {0.933354875425 0.175150910848 0.601316546023} H2 16 0.0 1
8 {} {0.0840627996841 0.177127920581 0.216007987151} O4 17 0.0 1
1 {} {0.183053907935 0.173744638145 0.155832697989} H3 18 0.0 1
14 {} {0.849380528546 0.307922677931 0.565073174296} Si12 19 0.0 1
14 {} {0.849331378869 0.384231929356 0.938900558346} Si13 20 0.0 1
14 {} {0.0991354133595 0.308754378663 0.693888325633} Si14 21 0.0 1
14 {} {0.0999219112598 0.387068927961 0.813343447113} Si15 22 0.0 1
14 {} {0.850198553999 0.537292546671 0.948542629695} Si16 23 0.0 1
14 {} {0.100432710528 0.541960153907 0.824816015357} Si17 24 0.0 1
14 {} {0.850838509821 0.464060484365 0.561998276773} Si18 25 0.0 1
14 {} {0.845363046977 0.228920121462 0.942464527328} Si19 26 0.0 1
14 {} {0.0997217289472 0.465971961972 0.691688562707} Si20 27 0.0 1
14 {} {0.0954863694868 0.229940593213 0.81506485476} Si21 28 0.0 1
8 {} {0.364260406353 0.589148494604 0.0463954513725} O5 29 0.0 1
1 {} {0.263345481129 0.593568745709 0.105454048025} H4 30 0.0 1
8 {} {0.135623003303 0.602839373452 0.770967268531} O6 31 0.0 1
1 {} {0.0583239973013 0.622732875494 0.716689064393} H5 32 0.0 1
8 {} {0.334209606016 0.177261443821 0.0410250487031} O7 33 0.0 1
1 {} {0.933274517515 0.173876083021 0.101123031203} H6 34 0.0 1
8 {} {0.0844090561175 0.179167589703 0.714246897706} O8 35 0.0 1
1 {} {0.18387895981 0.175640686701 0.654358483634} H7 36 0.0 1
14 {} {0.349058687188 0.307552426034 0.0631428293368} Si22 37 0.0 1
14 {} {0.349480642994 0.385083723229 0.443421016647} Si23 38 0.0 1
14 {} {0.599068048353 0.307686791885 0.192463250916} Si24 39 0.0 1
14 {} {0.600049923704 0.383614056739 0.318477992787} Si25 40 0.0 1
14 {} {0.354408551556 0.53979389884 0.432152729117} Si26 41 0.0 1
14 {} {0.606783156727 0.539469912757 0.310349682324} Si27 42 0.0 1
14 {} {0.352065556167 0.458840191189 0.0679869351286} Si28 43 0.0 1
14 {} {0.345172659781 0.229442794827 0.441826335339} Si29 44 0.0 1
14 {} {0.601355104454 0.45968049702 0.195477461703} Si30 45 0.0 1
14 {} {0.595315445035 0.229278154329 0.314042217137} Si31 46 0.0 1
8 {} {0.858264075904 0.593045991261 0.532721093131} O9 47 0.0 1
1 {} {0.944800729842 0.621025784449 0.523648692673} H8 48 0.0 1
8 {} {0.613803835458 0.591133733282 0.212485180365} O10 49 0.0 1
1 {} {0.513926875674 0.594001406424 0.151508951728} H9 50 0.0 1
8 {} {0.834169784621 0.178275137263 0.54107580323} O11 51 0.0 1
1 {} {0.433462555765 0.174715338613 0.600979971371} H10 52 0.0 1
8 {} {0.584450480204 0.177515796039 0.215939530468} O12 53 0.0 1
1 {} {0.683382550644 0.174070740196 0.155729920414} H11 54 0.0 1
14 {} {0.348749640788 0.307741845944 0.564886473766} Si32 55 0.0 1
14 {} {0.350253092778 0.384376881345 0.939564853893} Si33 56 0.0 1
14 {} {0.598996010969 0.308287645996 0.69325073362} Si34 57 0.0 1
14 {} {0.599673070006 0.386351138892 0.812548865138} Si35 58 0.0 1
14 {} {0.348617720494 0.536691868716 0.950865276482} Si36 59 0.0 1
14 {} {0.59767975244 0.539377122909 0.824816828451} Si37 60 0.0 1
14 {} {0.350298489373 0.463964666743 0.563119335322} Si38 61 0.0 1
14 {} {0.345418515864 0.228907412389 0.942633300394} Si39 62 0.0 1
14 {} {0.601043127477 0.464647534305 0.691354331127} Si40 63 0.0 1
14 {} {0.595315180989 0.229622334759 0.814924027263} Si41 64 0.0 1
8 {} {0.861960739411 0.589880454333 0.0438915619119} O13 65 0.0 1
1 {} {0.762889426086 0.593909025856 0.104578791085} H12 66 0.0 1
8 {} {0.594204571276 0.595953516121 0.743863646524} O14 67 0.0 1
14 {} {0.603848623184 0.658996389674 0.741107078227} Si42 68 0.0 1
8 {} {0.8343404932 0.17729192762 0.0408925338771} O15 69 0.0 1
1 {} {0.433213653935 0.173941893732 0.101215781119} H13 70 0.0 1
8 {} {0.584266442198 0.178680819466 0.714565666287} O16 71 0.0 1
1 {} {0.683593304907 0.175387383854 0.65446789427} H14 72 0.0 1
7 {} {0.469926251951 0.686633861028 0.621791317195} N 73 0.0 1
1 {} {0.435113643716 0.751832827598 0.653711537387} H16 74 0.0 1
9 {} {0.797376074553 0.679069592267 0.719393665818} F4 75 0.0 1
9 {} {0.312835563265 0.677124455673 0.384435812064} F5 76 0.0 1
9 {} {0.545835626604 0.681212289115 0.871522973241} F3 77 0.0 1
9 {} {0.127293899642 0.668777198087 0.571883678534} F1 78 0.0 1
9 {} {0.432016199592 0.789227161715 0.664879820763} F2 79 0.0 1
9 {} {0.58460753481 0.705161862842 0.51581812349} 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
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@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