iterations/neb0_image06_iter19.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 {} {0.848942501543 0.307549377647 0.0629257810406} Si1 1 0.0 1
14 {} {0.849494723205 0.385235459202 0.444470118775} Si2 2 0.0 1
14 {} {0.0988294816048 0.30732185448 0.19248885557} Si3 3 0.0 1
14 {} {0.0989438613629 0.383407941855 0.31765489918} Si4 4 0.0 1
14 {} {0.858211074359 0.541867190852 0.43703767966} Si5 5 0.0 1
14 {} {0.102780659633 0.537454976383 0.306320865547} Si6 6 0.0 1
14 {} {0.847399088104 0.458889637106 0.0663994508324} Si7 7 0.0 1
14 {} {0.845284018961 0.229659618209 0.442011858606} Si8 8 0.0 1
14 {} {0.0992989342419 0.45847292764 0.191978474085} Si9 9 0.0 1
14 {} {0.0951193908712 0.228905242972 0.314007408069} Si10 10 0.0 1
8 {} {0.349771825785 0.593484567402 0.521179638968} O1 11 0.0 1
14 {} {0.329171346743 0.657787142003 0.522412900902} Si11 12 0.0 1
8 {} {0.112271194259 0.589736147792 0.210516701723} O2 13 0.0 1
1 {} {0.0126919663891 0.593754820821 0.15010460125} H1 14 0.0 1
8 {} {0.334276699122 0.177950961629 0.540736379629} O3 15 0.0 1
1 {} {0.933316288763 0.175086096265 0.601331391216} H2 16 0.0 1
8 {} {0.083998008876 0.177178272098 0.215976813138} O4 17 0.0 1
1 {} {0.183040301711 0.173689475418 0.155837038163} H3 18 0.0 1
14 {} {0.849339902169 0.307961665715 0.564946421088} Si12 19 0.0 1
14 {} {0.849287445168 0.384241257608 0.939113167308} Si13 20 0.0 1
14 {} {0.0990777072323 0.308838383554 0.694074948843} Si14 21 0.0 1
14 {} {0.100047892361 0.387173143575 0.812703064954} Si15 22 0.0 1
14 {} {0.850018310016 0.537151251424 0.948979011652} Si16 23 0.0 1
14 {} {0.100185797113 0.541269517824 0.824940168088} Si17 24 0.0 1
14 {} {0.850869378613 0.464113966737 0.561466019936} Si18 25 0.0 1
14 {} {0.845330578894 0.228887747138 0.942477803703} Si19 26 0.0 1
14 {} {0.100018782421 0.465132474156 0.690612352187} Si20 27 0.0 1
14 {} {0.0954349546111 0.229962124826 0.815033114326} Si21 28 0.0 1
8 {} {0.363126809577 0.589197774791 0.0464608478974} O5 29 0.0 1
1 {} {0.26280620247 0.593691577133 0.106115733271} H4 30 0.0 1
8 {} {0.1228573467 0.601340344197 0.770926917103} O6 31 0.0 1
1 {} {0.065857129722 0.626132631838 0.71382370517} H5 32 0.0 1
8 {} {0.334171033359 0.177323127276 0.0410738495143} O7 33 0.0 1
1 {} {0.933262333982 0.173838777205 0.101154198813} H6 34 0.0 1
8 {} {0.0843708973726 0.179237766665 0.714234654808} O8 35 0.0 1
1 {} {0.183870484616 0.175600586298 0.654369636949} H7 36 0.0 1
14 {} {0.348955979812 0.30754903368 0.0630414747578} Si22 37 0.0 1
14 {} {0.34958876288 0.384756027278 0.443640373188} Si23 38 0.0 1
14 {} {0.598998559761 0.30770995944 0.192448024327} Si24 39 0.0 1
14 {} {0.599982121816 0.383798050273 0.317923100254} Si25 40 0.0 1
14 {} {0.352164516384 0.539315766411 0.432811152744} Si26 41 0.0 1
14 {} {0.60683860598 0.539973247064 0.310714269465} Si27 42 0.0 1
14 {} {0.352552315827 0.458748956768 0.0680046977127} Si28 43 0.0 1
14 {} {0.345122366357 0.229366855497 0.441839038845} Si29 44 0.0 1
14 {} {0.601125601857 0.46012290264 0.197207627806} Si30 45 0.0 1
14 {} {0.595248091927 0.2292150873 0.314093974183} Si31 46 0.0 1
8 {} {0.860082792395 0.593221684093 0.532444194215} O9 47 0.0 1
1 {} {0.947908447435 0.621081949455 0.527416644604} H8 48 0.0 1
8 {} {0.614771060469 0.590836934509 0.210798441967} O10 49 0.0 1
1 {} {0.514212099187 0.594411151354 0.150631958175} H9 50 0.0 1
8 {} {0.834082252213 0.178325902651 0.541121728408} O11 51 0.0 1
1 {} {0.433350281439 0.174633842022 0.601012743895} H10 52 0.0 1
8 {} {0.584384361532 0.177543211812 0.215896446814} O12 53 0.0 1
1 {} {0.683370905296 0.174002879533 0.155717135522} H11 54 0.0 1
14 {} {0.34862787925 0.307654520297 0.564866043418} Si32 55 0.0 1
14 {} {0.35037680875 0.384314745548 0.939635963705} Si33 56 0.0 1
14 {} {0.598936015012 0.308272190903 0.693259350053} Si34 57 0.0 1
14 {} {0.599737765178 0.386332399294 0.812164691549} Si35 58 0.0 1
14 {} {0.351225657957 0.536903146858 0.950818283011} Si36 59 0.0 1
14 {} {0.599173863411 0.540019570891 0.823964066818} Si37 60 0.0 1
14 {} {0.350749137418 0.463175818143 0.562544355942} Si38 61 0.0 1
14 {} {0.345370761338 0.22889390582 0.942633676029} Si39 62 0.0 1
14 {} {0.600964867171 0.464680686721 0.691078222641} Si40 63 0.0 1
14 {} {0.595286178661 0.229629397897 0.814933353986} Si41 64 0.0 1
8 {} {0.862427636988 0.589822908132 0.0438319912536} O13 65 0.0 1
1 {} {0.763253841813 0.593781092477 0.104662383293} H12 66 0.0 1
8 {} {0.592504021388 0.595678131686 0.742482894733} O14 67 0.0 1
14 {} {0.604285999667 0.659645497184 0.743765536985} Si42 68 0.0 1
8 {} {0.834268400227 0.177334414783 0.0409582516836} O15 69 0.0 1
1 {} {0.433245320977 0.17389025373 0.101206409967} H13 70 0.0 1
8 {} {0.584171530484 0.178763383195 0.714536345447} O16 71 0.0 1
1 {} {0.683549239044 0.175363370681 0.654477532801} H14 72 0.0 1
7 {} {0.462522469646 0.685726824426 0.632735943794} N 73 0.0 1
1 {} {0.439650311135 0.749268156079 0.650112203166} H16 74 0.0 1
9 {} {0.800253031637 0.678624455642 0.719899507067} F4 75 0.0 1
9 {} {0.316245991284 0.678173619894 0.383125866779} F5 76 0.0 1
9 {} {0.545900144953 0.681019236104 0.876418964773} F3 77 0.0 1
9 {} {0.129058868034 0.667153907258 0.572548849491} F1 78 0.0 1
9 {} {0.433817625815 0.78714564537 0.662960022633} F2 79 0.0 1
9 {} {0.574925833881 0.710027765252 0.501971128189} 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