iterations/neb0_image05_iter50.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 {} {0.848671414158 0.307399122187 0.0635466526922} Si1 1 0.0 1
14 {} {0.849407625869 0.385168404611 0.444063595767} Si2 2 0.0 1
14 {} {0.098637109242 0.307270269211 0.192410231878} Si3 3 0.0 1
14 {} {0.0987508375605 0.383446754608 0.318163298256} Si4 4 0.0 1
14 {} {0.8553275773 0.540525557033 0.436555019444} Si5 5 0.0 1
14 {} {0.102518003972 0.537352137264 0.307591851876} Si6 6 0.0 1
14 {} {0.849624432399 0.458974197713 0.0648606028082} Si7 7 0.0 1
14 {} {0.845129429068 0.229531100427 0.442008325246} Si8 8 0.0 1
14 {} {0.0993410585768 0.458569251117 0.191695017067} Si9 9 0.0 1
14 {} {0.0949814926619 0.228774448639 0.314085310009} Si10 10 0.0 1
8 {} {0.351602774504 0.591916151711 0.520264720534} O1 11 0.0 1
14 {} {0.328514806561 0.655353865621 0.517312094393} Si11 12 0.0 1
8 {} {0.111256270935 0.590179018132 0.212449228354} O2 13 0.0 1
1 {} {0.0122989814872 0.593123643731 0.151175604707} H1 14 0.0 1
8 {} {0.334328549843 0.177929289718 0.54082468617} O3 15 0.0 1
1 {} {0.933214425188 0.175077410519 0.601514547916} H2 16 0.0 1
8 {} {0.084022861152 0.176941191247 0.216134765255} O4 17 0.0 1
1 {} {0.182841933935 0.173659841581 0.15580198353} H3 18 0.0 1
14 {} {0.849075256973 0.307872386218 0.565199375707} Si12 19 0.0 1
14 {} {0.849287856443 0.383888898163 0.938434518243} Si13 20 0.0 1
14 {} {0.0990530017341 0.308582906841 0.693387646513} Si14 21 0.0 1
14 {} {0.0997041673052 0.386891999313 0.813181630391} Si15 22 0.0 1
14 {} {0.849963513813 0.538118085426 0.947073805654} Si16 23 0.0 1
14 {} {0.103903280279 0.541863055696 0.824581745106} Si17 24 0.0 1
14 {} {0.85053349711 0.463804858222 0.563594212446} Si18 25 0.0 1
14 {} {0.84505752803 0.228749471298 0.942526118033} Si19 26 0.0 1
14 {} {0.0990485967095 0.465837824683 0.692482144422} Si20 27 0.0 1
14 {} {0.0952223632446 0.229655331505 0.815120986858} Si21 28 0.0 1
8 {} {0.363313859799 0.589154635371 0.0462604812074} O5 29 0.0 1
1 {} {0.263255205645 0.593495448267 0.10571737496} H4 30 0.0 1
8 {} {0.137621483042 0.600676658677 0.758873816575} O6 31 0.0 1
1 {} {0.0366304497692 0.620471330299 0.729832311451} H5 32 0.0 1
8 {} {0.334156942044 0.177029316479 0.040931533893} O7 33 0.0 1
1 {} {0.93302180881 0.173770539816 0.101189389696} H6 34 0.0 1
8 {} {0.0843925347098 0.178734809969 0.714606860741} O8 35 0.0 1
1 {} {0.183613113143 0.175418014348 0.654447483117} H7 36 0.0 1
14 {} {0.348737268573 0.307415678809 0.0635782644342} Si22 37 0.0 1
14 {} {0.348826004628 0.385356379138 0.443650794312} Si23 38 0.0 1
14 {} {0.59869536512 0.307429725623 0.192455979138} Si24 39 0.0 1
14 {} {0.599532489704 0.383583845473 0.318579799205} Si25 40 0.0 1
14 {} {0.354098050933 0.53751247952 0.430923640899} Si26 41 0.0 1
14 {} {0.607191316229 0.538358764436 0.308808242919} Si27 42 0.0 1
14 {} {0.35088634078 0.458328404729 0.0676982466396} Si28 43 0.0 1
14 {} {0.345026568796 0.229400884372 0.441837402307} Si29 44 0.0 1
14 {} {0.601343002234 0.459122811075 0.193233330335} Si30 45 0.0 1
14 {} {0.595091753158 0.228987510975 0.314209550254} Si31 46 0.0 1
8 {} {0.851913984566 0.593553478549 0.528959110908} O9 47 0.0 1
1 {} {0.94101611374 0.620835843067 0.518613277079} H8 48 0.0 1
8 {} {0.613327138788 0.590817820915 0.212923245815} O10 49 0.0 1
1 {} {0.513311580995 0.593386699493 0.152216449729} H9 50 0.0 1
8 {} {0.834155737402 0.178133842242 0.541164868661} O11 51 0.0 1
1 {} {0.433308858099 0.174761906629 0.601173248842} H10 52 0.0 1
8 {} {0.584325934146 0.177210978439 0.216104693857} O12 53 0.0 1
1 {} {0.683095361932 0.173910277796 0.15574133299} H11 54 0.0 1
14 {} {0.34863942205 0.307884811997 0.564784020708} Si32 55 0.0 1
14 {} {0.349667340206 0.383993877797 0.939017492048} Si33 56 0.0 1
14 {} {0.598713115138 0.308224269945 0.692879208646} Si34 57 0.0 1
14 {} {0.599242399129 0.38614774406 0.813028636617} Si35 58 0.0 1
14 {} {0.349379554959 0.536446955028 0.95152746593} Si36 59 0.0 1
14 {} {0.596141073825 0.539725920421 0.823876137176} Si37 60 0.0 1
14 {} {0.349005704227 0.463499204762 0.564616754359} Si38 61 0.0 1
14 {} {0.345169022115 0.228734382767 0.942647321371} Si39 62 0.0 1
14 {} {0.600009217659 0.464465627806 0.690978457959} Si40 63 0.0 1
14 {} {0.595036947005 0.229493002095 0.814944144819} Si41 64 0.0 1
8 {} {0.860916228134 0.590262943369 0.0441457892463} O13 65 0.0 1
1 {} {0.761917694975 0.593811590723 0.105191335302} H12 66 0.0 1
8 {} {0.589844931228 0.59576034085 0.741157396526} O14 67 0.0 1
14 {} {0.608581846211 0.659019702145 0.736029438894} Si42 68 0.0 1
8 {} {0.834226648387 0.177055808536 0.0408259105417} O15 69 0.0 1
1 {} {0.432965439299 0.173796171555 0.101281205034} H13 70 0.0 1
8 {} {0.584232539721 0.178444872652 0.714816996558} O16 71 0.0 1
1 {} {0.683393486153 0.175258315484 0.654565638651} H14 72 0.0 1
7 {} {0.480570327484 0.685745136237 0.615747107694} N 73 0.0 1
1 {} {0.424021698989 0.754395028646 0.661726294584} H16 74 0.0 1
9 {} {0.804937180613 0.678298115542 0.717686247141} F4 75 0.0 1
9 {} {0.34186410657 0.679863305192 0.382949530748} F5 76 0.0 1
9 {} {0.543710726667 0.683720256793 0.862764056754} F3 77 0.0 1
9 {} {0.135260961039 0.670871898189 0.562001215384} F1 78 0.0 1
9 {} {0.415090678706 0.791682577478 0.681458201233} F2 79 0.0 1
9 {} {0.602297390972 0.714517895228 0.533834874293} 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