iterations/neb0_image02_iter10.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 {} {0.848035300782 0.306845263796 0.0632415939466} Si1 1 0.0 1
14 {} {0.84837333255 0.385077851797 0.444658906587} Si2 2 0.0 1
14 {} {0.0978691934238 0.306827398725 0.193131418459} Si3 3 0.0 1
14 {} {0.0982618660472 0.383011692703 0.317987919429} Si4 4 0.0 1
14 {} {0.854729338093 0.540827007028 0.435119749313} Si5 5 0.0 1
14 {} {0.10328904932 0.537160832045 0.307975420008} Si6 6 0.0 1
14 {} {0.848838630803 0.458085800013 0.0653239011546} Si7 7 0.0 1
14 {} {0.844369488184 0.229010073298 0.442048753279} Si8 8 0.0 1
14 {} {0.0990546264427 0.458185242359 0.192985184498} Si9 9 0.0 1
14 {} {0.0943896879333 0.228355734159 0.314160540362} Si10 10 0.0 1
8 {} {0.357009142344 0.592743578814 0.520261541469} O1 11 0.0 1
14 {} {0.346691473292 0.657455396868 0.524036266577} Si11 12 0.0 1
8 {} {0.111830192475 0.589517952269 0.212253191771} O2 13 0.0 1
1 {} {0.0119374911221 0.593281542007 0.152027648934} H1 14 0.0 1
8 {} {0.333481092291 0.177684755906 0.541426966674} O3 15 0.0 1
1 {} {0.932722256537 0.174636048876 0.601894941568} H2 16 0.0 1
8 {} {0.0833324841202 0.176701378906 0.216044072976} O4 17 0.0 1
1 {} {0.182324792126 0.173198877157 0.155874769339} H3 18 0.0 1
14 {} {0.848011056272 0.30745938538 0.564293185683} Si12 19 0.0 1
14 {} {0.849137445249 0.383273476577 0.938988133898} Si13 20 0.0 1
14 {} {0.0980129296208 0.307704338871 0.693421023715} Si14 21 0.0 1
14 {} {0.0991573981263 0.385731354098 0.812119171167} Si15 22 0.0 1
14 {} {0.850068483381 0.536686407756 0.949373278715} Si16 23 0.0 1
14 {} {0.098174132097 0.539602795271 0.824133715304} Si17 24 0.0 1
14 {} {0.849956547971 0.463943971884 0.562429954779} Si18 25 0.0 1
14 {} {0.844386112661 0.228266766864 0.94278664828} Si19 26 0.0 1
14 {} {0.0990803371536 0.464313425917 0.692665663478} Si20 27 0.0 1
14 {} {0.0943943790035 0.229098046406 0.814990773434} Si21 28 0.0 1
8 {} {0.361004324426 0.588736460197 0.0461328061118} O5 29 0.0 1
1 {} {0.261434434265 0.593301191298 0.106295178345} H4 30 0.0 1
8 {} {0.115321694559 0.596697396798 0.747349392007} O6 31 0.0 1
1 {} {0.0255806285993 0.624215719592 0.733422095356} H5 32 0.0 1
8 {} {0.333347203964 0.176639087044 0.0411029862688} O7 33 0.0 1
1 {} {0.932435921 0.173287113187 0.101416347166} H6 34 0.0 1
8 {} {0.0835602363205 0.178170453512 0.714836793587} O8 35 0.0 1
1 {} {0.18290626308 0.17475437178 0.654778625551} H7 36 0.0 1
14 {} {0.347838139988 0.306813202361 0.0632879672748} Si22 37 0.0 1
14 {} {0.348705773692 0.384746211157 0.444251418747} Si23 38 0.0 1
14 {} {0.597956484263 0.306786421358 0.192924389193} Si24 39 0.0 1
14 {} {0.598776239055 0.382981266474 0.31768945106} Si25 40 0.0 1
14 {} {0.354464554194 0.538815418136 0.433139140639} Si26 41 0.0 1
14 {} {0.60551321086 0.537675525145 0.308138793082} Si27 42 0.0 1
14 {} {0.34945776833 0.457977294076 0.0660033950969} Si28 43 0.0 1
14 {} {0.344489576267 0.228868408083 0.44199400034} Si29 44 0.0 1
14 {} {0.599861356515 0.458464590267 0.193713994646} Si30 45 0.0 1
14 {} {0.59445172299 0.228300709843 0.313947998876} Si31 46 0.0 1
8 {} {0.846548190092 0.595240364162 0.520429108774} O9 47 0.0 1
1 {} {0.94194202494 0.621058772503 0.5213269899} H8 48 0.0 1
8 {} {0.614445768459 0.589055887267 0.209790993073} O10 49 0.0 1
1 {} {0.512810013162 0.593228858406 0.150972826264} H9 50 0.0 1
8 {} {0.833458336353 0.177907603912 0.541695710712} O11 51 0.0 1
1 {} {0.432618449769 0.174401612648 0.601691445007} H10 52 0.0 1
8 {} {0.583571325138 0.176623643366 0.215875550023} O12 53 0.0 1
1 {} {0.682468082907 0.17317639485 0.155585564784} H11 54 0.0 1
14 {} {0.347962998399 0.307269495193 0.564315403876} Si32 55 0.0 1
14 {} {0.348867378653 0.383263918967 0.939214449387} Si33 56 0.0 1
14 {} {0.598007445771 0.307578956862 0.693343388156} Si34 57 0.0 1
14 {} {0.599022058335 0.385418812984 0.81245136398} Si35 58 0.0 1
14 {} {0.34837783944 0.536542706257 0.950468163501} Si36 59 0.0 1
14 {} {0.597615122986 0.539338673459 0.823640923152} Si37 60 0.0 1
14 {} {0.349511379443 0.463177875301 0.563155265289} Si38 61 0.0 1
14 {} {0.344273162334 0.228244673854 0.94285858377} Si39 62 0.0 1
14 {} {0.599861546924 0.46376906729 0.692385114377} Si40 63 0.0 1
14 {} {0.594323382983 0.229033288288 0.815050284079} Si41 64 0.0 1
8 {} {0.862070682275 0.589243378146 0.0442648644304} O13 65 0.0 1
1 {} {0.76226330339 0.593240394575 0.104809127016} H12 66 0.0 1
8 {} {0.592048087108 0.594565310829 0.7426254238} O14 67 0.0 1
14 {} {0.601356282925 0.659164921244 0.740196100527} Si42 68 0.0 1
8 {} {0.833573988517 0.176674788103 0.041074397039} O15 69 0.0 1
1 {} {0.432376388571 0.17317620164 0.101262152804} H13 70 0.0 1
8 {} {0.583441900468 0.178097403793 0.714937515517} O16 71 0.0 1
1 {} {0.682764896931 0.174774330261 0.654810602906} H14 72 0.0 1
7 {} {0.468166403994 0.686750598386 0.634392844733} N 73 0.0 1
1 {} {0.456696717693 0.727109155638 0.640567842005} H16 74 0.0 1
9 {} {0.805763760118 0.673227470589 0.721321356603} F4 75 0.0 1
9 {} {0.37666147669 0.680651491449 0.385809926651} F5 76 0.0 1
9 {} {0.559015204609 0.680865913808 0.875433134282} F3 77 0.0 1
9 {} {0.142602498363 0.669323495344 0.544421961625} F1 78 0.0 1
9 {} {0.425480353503 0.792847032158 0.665946118412} F2 79 0.0 1
9 {} {0.572052426318 0.778474581105 0.552047724865} 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