./iterations/neb0_image09_iter33.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 {} {0.849542384534 0.308012390255 0.0624747698007} Si1 1 0.0 1
14 {} {0.85019404256 0.38534014034 0.44431883646} Si2 2 0.0 1
14 {} {0.0995062684092 0.307679147937 0.192487065464} Si3 3 0.0 1
14 {} {0.0995892219892 0.383638487301 0.317663670135} Si4 4 0.0 1
14 {} {0.859993635586 0.542913068886 0.439803313221} Si5 5 0.0 1
14 {} {0.103407894887 0.537793831708 0.304848332972} Si6 6 0.0 1
14 {} {0.847286494133 0.459109526059 0.0666314204813} Si7 7 0.0 1
14 {} {0.845915448378 0.230042228494 0.442235041934} Si8 8 0.0 1
14 {} {0.0993415093594 0.458701264699 0.192306821573} Si9 9 0.0 1
14 {} {0.0956631999655 0.229242843238 0.313621551359} Si10 10 0.0 1
8 {} {0.335841340817 0.592791750095 0.522473166116} O1 11 0.0 1
14 {} {0.351151996887 0.659166058318 0.517680954122} Si11 12 0.0 1
8 {} {0.11316675732 0.589477619597 0.208440277366} O2 13 0.0 1
1 {} {0.0130110942464 0.594384342885 0.149018145668} H1 14 0.0 1
8 {} {0.334853647861 0.178100562397 0.540289298854} O3 15 0.0 1
1 {} {0.933739423069 0.175342397676 0.6009749332} H2 16 0.0 1
8 {} {0.084557355998 0.17749786024 0.21590915099} O4 17 0.0 1
1 {} {0.183566467268 0.173946327614 0.155799856076} H3 18 0.0 1
14 {} {0.850168003739 0.308277843949 0.56510171621} Si12 19 0.0 1
14 {} {0.84940806534 0.384736682683 0.938980212865} Si13 20 0.0 1
14 {} {0.099824242738 0.30963907084 0.694744019574} Si14 21 0.0 1
14 {} {0.10055922592 0.388265395496 0.81319479074} Si15 22 0.0 1
14 {} {0.852483999098 0.537554599892 0.951018474562} Si16 23 0.0 1
14 {} {0.103784041784 0.543153895352 0.820665755324} Si17 24 0.0 1
14 {} {0.851215841401 0.464468141564 0.559960426662} Si18 25 0.0 1
14 {} {0.845953795095 0.229327438926 0.942558912115} Si19 26 0.0 1
14 {} {0.101282071362 0.466573683661 0.690218214573} Si20 27 0.0 1
14 {} {0.0961555033134 0.230534579243 0.81489686268} Si21 28 0.0 1
8 {} {0.363823743695 0.589497658332 0.0467066945469} O5 29 0.0 1
1 {} {0.263513008309 0.594152160187 0.106894474196} H4 30 0.0 1
8 {} {0.109238996865 0.604317894688 0.781451897001} O6 31 0.0 1
1 {} {0.108338611727 0.626243953431 0.704120221146} H5 32 0.0 1
8 {} {0.334855137567 0.177822594773 0.0410591198971} O7 33 0.0 1
1 {} {0.933871686275 0.174141622637 0.100991257614} H6 34 0.0 1
8 {} {0.0849747654265 0.180008706581 0.713813464774} O8 35 0.0 1
1 {} {0.184551430619 0.176114782656 0.654120083171} H7 36 0.0 1
14 {} {0.349619639118 0.308020348498 0.0625850329659} Si22 37 0.0 1
14 {} {0.350175952845 0.38489619926 0.443364777492} Si23 38 0.0 1
14 {} {0.599646213055 0.308250644971 0.192458243149} Si24 39 0.0 1
14 {} {0.600745075986 0.384148641766 0.318116707848} Si25 40 0.0 1
14 {} {0.35156465913 0.541455504045 0.436024341455} Si26 41 0.0 1
14 {} {0.606962155442 0.542050987838 0.31204324138} Si27 42 0.0 1
14 {} {0.354111603565 0.458964554528 0.0690383004666} Si28 43 0.0 1
14 {} {0.345502520556 0.229681174476 0.442099915435} Si29 44 0.0 1
14 {} {0.602534886531 0.461245886868 0.199592459157} Si30 45 0.0 1
14 {} {0.595781534537 0.229797730288 0.313863151542} Si31 46 0.0 1
8 {} {0.873986404884 0.590986202917 0.540011865487} O9 47 0.0 1
1 {} {0.952219473217 0.621958325273 0.533457114216} H8 48 0.0 1
8 {} {0.616684364241 0.591484438977 0.209951814421} O10 49 0.0 1
1 {} {0.515156793592 0.5956094774 0.151201588343} H9 50 0.0 1
8 {} {0.834600512617 0.178579608033 0.540736184945} O11 51 0.0 1
1 {} {0.433853495088 0.174732693442 0.600553598045} H10 52 0.0 1
8 {} {0.585037285229 0.178139393134 0.215886410948} O12 53 0.0 1
1 {} {0.68400370512 0.174493094234 0.155758292753} H11 54 0.0 1
14 {} {0.349097292787 0.307917198937 0.564791768831} Si32 55 0.0 1
14 {} {0.351269005686 0.384920948537 0.939759841561} Si33 56 0.0 1
14 {} {0.599479786005 0.308769068021 0.693559918308} Si34 57 0.0 1
14 {} {0.60022559231 0.38690266863 0.812114444539} Si35 58 0.0 1
14 {} {0.354112692425 0.537145866983 0.95354126521} Si36 59 0.0 1
14 {} {0.601021838163 0.541553820086 0.818860202159} Si37 60 0.0 1
14 {} {0.351661406289 0.463871425584 0.560363394044} Si38 61 0.0 1
14 {} {0.346190232903 0.229324774962 0.942690230358} Si39 62 0.0 1
14 {} {0.601589857386 0.46501217859 0.690780284801} Si40 63 0.0 1
14 {} {0.59599756776 0.230034338267 0.814593697359} Si41 64 0.0 1
8 {} {0.861514418461 0.590129316088 0.0437087353167} O13 65 0.0 1
1 {} {0.763088599402 0.594501290385 0.105595464623} H12 66 0.0 1
8 {} {0.596285655323 0.597015630002 0.743527554134} O14 67 0.0 1
14 {} {0.59044996833 0.662891027694 0.74363372184} Si42 68 0.0 1
8 {} {0.834868097031 0.17781948297 0.0408960511141} O15 69 0.0 1
1 {} {0.433854768939 0.174310444737 0.101203724608} H13 70 0.0 1
8 {} {0.584742592343 0.179240272381 0.714260433311} O16 71 0.0 1
1 {} {0.684091236292 0.175683363477 0.654258366321} H14 72 0.0 1
7 {} {0.444372177572 0.688613084538 0.644743020079} N 73 0.0 1
1 {} {0.44089809533 0.752120356647 0.64954059347} H16 74 0.0 1
9 {} {0.787864783856 0.680435430899 0.720662121683} F4 75 0.0 1
9 {} {0.264395122485 0.681943735278 0.392791320908} F5 76 0.0 1
9 {} {0.543359472484 0.67978791557 0.881700221294} F3 77 0.0 1
9 {} {0.140142746232 0.662822741091 0.586497206221} F1 78 0.0 1
9 {} {0.436115688742 0.79094470035 0.661002082185} F2 79 0.0 1
9 {} {0.5528373625 0.658217759332 0.45495943939} F6 80 0.0 1
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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}}}
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@data
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Atom2 reference AsymmetricAtom
Key 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
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Name string {{}}
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@data
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