iterations/neb0_image09_iter5.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849600377663 0.308108539842 0.062227940569} Si1 1 0.0 1
14 {} {0.850330170619 0.385400543504 0.444195711488} Si2 2 0.0 1
14 {} {0.0995342373976 0.307768524814 0.192303094363} Si3 3 0.0 1
14 {} {0.0998227468338 0.38366581632 0.317596449798} Si4 4 0.0 1
14 {} {0.860679358307 0.543277985725 0.44009703556} Si5 5 0.0 1
14 {} {0.102979405927 0.537755947339 0.304269659433} Si6 6 0.0 1
14 {} {0.846673327496 0.459290082655 0.0668025016763} Si7 7 0.0 1
14 {} {0.846002201524 0.230176656644 0.442269332191} Si8 8 0.0 1
14 {} {0.0992618917863 0.458694188852 0.191831343554} Si9 9 0.0 1
14 {} {0.0957211803119 0.229373966023 0.313586658751} Si10 10 0.0 1
8 {} {0.316993591586 0.588894521015 0.53147052444} O1 11 0.0 1
14 {} {0.346707520405 0.655168485059 0.519394919874} Si11 12 0.0 1
8 {} {0.11319567205 0.589682253057 0.208191875576} O2 13 0.0 1
1 {} {0.0131910411856 0.594482790661 0.148465931922} H1 14 0.0 1
8 {} {0.334874185363 0.178119988935 0.540177595494} O3 15 0.0 1
1 {} {0.933734320369 0.175408760788 0.600890380773} H2 16 0.0 1
8 {} {0.084597530557 0.177605788008 0.215949189793} O4 17 0.0 1
1 {} {0.183556742811 0.174057513353 0.15581096246} H3 18 0.0 1
14 {} {0.85039307929 0.308411550942 0.565138088107} Si12 19 0.0 1
14 {} {0.849470390965 0.384897061572 0.93891146562} Si13 20 0.0 1
14 {} {0.0999201777453 0.309827472688 0.69497451936} Si14 21 0.0 1
14 {} {0.100851025652 0.388564738359 0.813239099361} Si15 22 0.0 1
14 {} {0.853027699402 0.537787930189 0.950846909505} Si16 23 0.0 1
14 {} {0.104601541922 0.543280973217 0.820189915794} Si17 24 0.0 1
14 {} {0.851657704373 0.464522427491 0.559997935438} Si18 25 0.0 1
14 {} {0.845977699042 0.229411206823 0.942475561478} Si19 26 0.0 1
14 {} {0.101537510348 0.466731684875 0.690216753835} Si20 27 0.0 1
14 {} {0.0961888207492 0.230670486619 0.814914756404} Si21 28 0.0 1
8 {} {0.363687670128 0.589704979148 0.0467575784565} O5 29 0.0 1
1 {} {0.263492873955 0.594254754188 0.107151076905} H4 30 0.0 1
8 {} {0.109419453614 0.603583338122 0.780359324783} O6 31 0.0 1
1 {} {0.109044231099 0.627142219923 0.707237856615} H5 32 0.0 1
8 {} {0.334948669977 0.177961188445 0.0410363542604} O7 33 0.0 1
1 {} {0.933881443709 0.1742744486 0.100987928668} H6 34 0.0 1
8 {} {0.0851412019447 0.180161874507 0.71381144797} O8 35 0.0 1
1 {} {0.184616300331 0.176277278168 0.654025598723} H7 36 0.0 1
14 {} {0.349731233291 0.308151560657 0.0624036449935} Si22 37 0.0 1
14 {} {0.350447194908 0.38463416243 0.443379467391} Si23 38 0.0 1
14 {} {0.599767837496 0.30839137887 0.192366142484} Si24 39 0.0 1
14 {} {0.600834539257 0.384419919629 0.317810146171} Si25 40 0.0 1
14 {} {0.348840817891 0.539983791654 0.436268163944} Si26 41 0.0 1
14 {} {0.606215995889 0.543670353802 0.314375777179} Si27 42 0.0 1
14 {} {0.354775587535 0.45901335826 0.0692722580963} Si28 43 0.0 1
14 {} {0.345507430271 0.229758683961 0.442153987814} Si29 44 0.0 1
14 {} {0.60237537727 0.462153759585 0.201085445948} Si30 45 0.0 1
14 {} {0.595796123913 0.229960578331 0.313881094337} Si31 46 0.0 1
8 {} {0.875106320967 0.590966091786 0.541107867349} O9 47 0.0 1
1 {} {0.954544489103 0.621568997175 0.537290854683} H8 48 0.0 1
8 {} {0.618360176259 0.591277625574 0.207634709751} O10 49 0.0 1
1 {} {0.515568234962 0.595921051462 0.150278569291} H9 50 0.0 1
8 {} {0.834591518656 0.17868626248 0.540689701301} O11 51 0.0 1
1 {} {0.433797481831 0.174778807608 0.60049488104} H10 52 0.0 1
8 {} {0.585073968472 0.178296636924 0.215912338953} O12 53 0.0 1
1 {} {0.68406618019 0.174642620252 0.155820239948} H11 54 0.0 1
14 {} {0.349077266366 0.30788748641 0.564858379675} Si32 55 0.0 1
14 {} {0.35174990177 0.385054601414 0.939587534711} Si33 56 0.0 1
14 {} {0.599576966186 0.308865881347 0.6935231425} Si34 57 0.0 1
14 {} {0.60049959592 0.387027106689 0.811819104162} Si35 58 0.0 1
14 {} {0.354670349154 0.537253228993 0.953793915576} Si36 59 0.0 1
14 {} {0.601057013018 0.541805449526 0.818233883661} Si37 60 0.0 1
14 {} {0.351502336997 0.4630752373 0.560355661687} Si38 61 0.0 1
14 {} {0.34619329042 0.229453730637 0.942673620888} Si39 62 0.0 1
14 {} {0.601602465151 0.465145515469 0.690282161257} Si40 63 0.0 1
14 {} {0.596006580786 0.230163776764 0.81460016441} Si41 64 0.0 1
8 {} {0.862006911734 0.590352748767 0.0435815038918} O13 65 0.0 1
1 {} {0.763291165196 0.594373033802 0.105781747848} H12 66 0.0 1
8 {} {0.595672322186 0.597260326978 0.742798559605} O14 67 0.0 1
14 {} {0.592129863434 0.662892073634 0.741062246334} Si42 68 0.0 1
8 {} {0.834919060876 0.177925291068 0.0408552737888} O15 69 0.0 1
1 {} {0.43395432135 0.174438500245 0.101164114244} H13 70 0.0 1
8 {} {0.584798013463 0.179384050977 0.714263827374} O16 71 0.0 1
1 {} {0.684096401428 0.175845437537 0.654219451588} H14 72 0.0 1
7 {} {0.4549473296 0.687662949829 0.635262250215} N 73 0.0 1
1 {} {0.441550179966 0.75190715876 0.646409119014} H16 74 0.0 1
9 {} {0.789466740988 0.680956772476 0.722020495868} F4 75 0.0 1
9 {} {0.274546741922 0.682632202836 0.396555389637} F5 76 0.0 1
9 {} {0.539668489021 0.680179055284 0.877822964659} F3 77 0.0 1
9 {} {0.141183339095 0.662788647875 0.587447030752} F1 78 0.0 1
9 {} {0.43689245591 0.791027468145 0.662410167949} F2 79 0.0 1
9 {} {0.544270073122 0.65840297097 0.452841051661} 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
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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