iterations/neb0_image05_iter19.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848648427147 0.307332159763 0.0630200658761} Si1 1 0.0 1
14 {} {0.84919291313 0.385188961688 0.44455079332} Si2 2 0.0 1
14 {} {0.09856159495 0.307160449006 0.192688721667} Si3 3 0.0 1
14 {} {0.0987318767777 0.383293528368 0.317701979114} Si4 4 0.0 1
14 {} {0.857205590441 0.541607113148 0.436498278169} Si5 5 0.0 1
14 {} {0.10294137775 0.537354483562 0.306836470664} Si6 6 0.0 1
14 {} {0.84764542852 0.458639982496 0.0661502310969} Si7 7 0.0 1
14 {} {0.845058180087 0.229481707382 0.442003301788} Si8 8 0.0 1
14 {} {0.0992375261349 0.458408204457 0.192204945573} Si9 9 0.0 1
14 {} {0.0949296101702 0.228732913002 0.314061083761} Si10 10 0.0 1
8 {} {0.3521417123 0.593320906242 0.52094096756} O1 11 0.0 1
14 {} {0.331125460371 0.65738074135 0.522758304441} Si11 12 0.0 1
8 {} {0.112136919217 0.58968465595 0.211013653515} O2 13 0.0 1
1 {} {0.0125063602107 0.593638695448 0.15068685475} H1 14 0.0 1
8 {} {0.334046594398 0.177895911319 0.540958972839} O3 15 0.0 1
1 {} {0.933159226076 0.174933524512 0.601478856061} H2 16 0.0 1
8 {} {0.0837841610821 0.177047882138 0.215937785162} O4 17 0.0 1
1 {} {0.182849192687 0.173525929374 0.15584342678} H3 18 0.0 1
14 {} {0.848980490974 0.307826330349 0.56474156654} Si12 19 0.0 1
14 {} {0.849232100187 0.383963439024 0.939124968674} Si13 20 0.0 1
14 {} {0.0987591524874 0.30850611653 0.693977874516} Si14 21 0.0 1
14 {} {0.0997671948691 0.38672188033 0.81254273594} Si15 22 0.0 1
14 {} {0.849228107694 0.537040571619 0.949198896325} Si16 23 0.0 1
14 {} {0.0990858993511 0.541080649483 0.824839955541} Si17 24 0.0 1
14 {} {0.850547231008 0.464042568988 0.561787620594} Si18 25 0.0 1
14 {} {0.845099756814 0.228700965102 0.942520007545} Si19 26 0.0 1
14 {} {0.0995526943932 0.464723256322 0.691062122195} Si20 27 0.0 1
14 {} {0.0951837405538 0.22969307949 0.815036920057} Si21 28 0.0 1
8 {} {0.362546205706 0.58904126252 0.0463812621078} O5 29 0.0 1
1 {} {0.26246277683 0.593601075127 0.10608986345} H4 30 0.0 1
8 {} {0.126110923645 0.599927362147 0.763350467529} O6 31 0.0 1
1 {} {0.0504830895753 0.625770882545 0.720337487933} H5 32 0.0 1
8 {} {0.333923917955 0.17714281539 0.0411138131367} O7 33 0.0 1
1 {} {0.933037000615 0.173656737098 0.101209767967} H6 34 0.0 1
8 {} {0.0841270703105 0.178931018176 0.714359780257} O8 35 0.0 1
1 {} {0.183606902043 0.175332146645 0.65448325593} H7 36 0.0 1
14 {} {0.348630198479 0.307327078623 0.0631070818757} Si22 37 0.0 1
14 {} {0.349361050235 0.384760574481 0.4438382519} Si23 38 0.0 1
14 {} {0.598703592354 0.307444408062 0.192658527544} Si24 39 0.0 1
14 {} {0.599667226546 0.383584596632 0.317867306501} Si25 40 0.0 1
14 {} {0.352831288518 0.539181718526 0.432894204437} Si26 41 0.0 1
14 {} {0.606506035021 0.539256884355 0.309924897765} Si27 42 0.0 1
14 {} {0.351767880853 0.458535777956 0.067485835523} Si28 43 0.0 1
14 {} {0.344983354088 0.229222665892 0.441824964252} Si29 44 0.0 1
14 {} {0.600771738927 0.459611208548 0.196120406479} Si30 45 0.0 1
14 {} {0.595065751447 0.22895396095 0.314101600938} Si31 46 0.0 1
8 {} {0.855973811623 0.593857346234 0.529185095801} O9 47 0.0 1
1 {} {0.946124306244 0.621084835096 0.525196728406} H8 48 0.0 1
8 {} {0.614526924247 0.590355074903 0.21065735905} O10 49 0.0 1
1 {} {0.513849193197 0.594091920347 0.15078245018} H9 50 0.0 1
8 {} {0.833890378931 0.178227536011 0.541323407416} O11 51 0.0 1
1 {} {0.433157615641 0.174544505705 0.601186892846} H10 52 0.0 1
8 {} {0.584129701617 0.177301990757 0.215860011768} O12 53 0.0 1
1 {} {0.683113100078 0.173746943733 0.155694789039} H11 54 0.0 1
14 {} {0.348420158155 0.307549703464 0.564697734353} Si32 55 0.0 1
14 {} {0.349979818255 0.384028851196 0.939560646681} Si33 56 0.0 1
14 {} {0.598695552124 0.308069313383 0.69327244229} Si34 57 0.0 1
14 {} {0.599538617169 0.386051451198 0.812196127382} Si35 58 0.0 1
14 {} {0.3504261 0.536774955646 0.950708724703} Si36 59 0.0 1
14 {} {0.598174624857 0.539982884789 0.823851697291} Si37 60 0.0 1
14 {} {0.350391911411 0.46316821447 0.562847043586} Si38 61 0.0 1
14 {} {0.345092027697 0.228699684214 0.942645056829} Si39 62 0.0 1
14 {} {0.600660588332 0.464455293722 0.691432756096} Si40 63 0.0 1
14 {} {0.595033480867 0.229451794231 0.814976625202} Si41 64 0.0 1
8 {} {0.862347834615 0.589651764243 0.0440138045595} O13 65 0.0 1
1 {} {0.763005704551 0.593664604136 0.10465035894} H12 66 0.0 1
8 {} {0.591638422582 0.595774080645 0.742397152469} O14 67 0.0 1
14 {} {0.605177138706 0.659905026084 0.741914037653} Si42 68 0.0 1
8 {} {0.834041709007 0.17716408513 0.0410326479157} O15 69 0.0 1
1 {} {0.433003336229 0.173664961576 0.101209500406} H13 70 0.0 1
8 {} {0.583944374133 0.17858696994 0.714594557551} O16 71 0.0 1
1 {} {0.683342294136 0.175168388068 0.654573276058} H14 72 0.0 1
7 {} {0.470761686571 0.686050558527 0.626638810178} N 73 0.0 1
1 {} {0.439648453563 0.747821246712 0.649718005851} H16 74 0.0 1
9 {} {0.803645581913 0.677163991259 0.720239936545} F4 75 0.0 1
9 {} {0.34089397194 0.678663199582 0.38431210923} F5 76 0.0 1
9 {} {0.549178366017 0.680901809198 0.875731847098} F3 77 0.0 1
9 {} {0.129222979551 0.667883920777 0.565223663706} F1 78 0.0 1
9 {} {0.427480995897 0.787408209108 0.669533151909} F2 79 0.0 1
9 {} {0.573607383844 0.725310417429 0.515076730892} F6 80 0.0 1
@end
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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
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end