iterations/neb0_image08_iter6.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849371250513 0.307918532612 0.0624119944179} Si1 1 0.0 1
14 {} {0.850038042157 0.385351951202 0.44426045379} Si2 2 0.0 1
14 {} {0.0992895019509 0.307627867044 0.192403673088} Si3 3 0.0 1
14 {} {0.0995854006822 0.383570641325 0.317656344749} Si4 4 0.0 1
14 {} {0.859803528485 0.542815249777 0.43901299431} Si5 5 0.0 1
14 {} {0.103003445812 0.537641047463 0.305020107093} Si6 6 0.0 1
14 {} {0.847019237066 0.45911698505 0.0665970707366} Si7 7 0.0 1
14 {} {0.845757160455 0.230000976054 0.442216071736} Si8 8 0.0 1
14 {} {0.099242604875 0.458622822214 0.191979383848} Si9 9 0.0 1
14 {} {0.0955126748017 0.229220584678 0.31369523769} Si10 10 0.0 1
8 {} {0.32415130768 0.589932183876 0.529673855464} O1 11 0.0 1
14 {} {0.345512064592 0.655607711973 0.520388664277} Si11 12 0.0 1
8 {} {0.11302785929 0.589680767111 0.208769290626} O2 13 0.0 1
1 {} {0.0130007098156 0.594295914183 0.149014335965} H1 14 0.0 1
8 {} {0.334662001888 0.178054336965 0.540369613965} O3 15 0.0 1
1 {} {0.933581008787 0.17529282485 0.601042499046} H2 16 0.0 1
8 {} {0.0844061701241 0.177468853134 0.215961085088} O4 17 0.0 1
1 {} {0.183370915546 0.17392770468 0.155819554549} H3 18 0.0 1
14 {} {0.850025850385 0.308264060555 0.565036998609} Si12 19 0.0 1
14 {} {0.849409149125 0.384650845951 0.938915339753} Si13 20 0.0 1
14 {} {0.0996295731166 0.309509288753 0.694705602599} Si14 21 0.0 1
14 {} {0.100600519407 0.388138483883 0.813089474491} Si15 22 0.0 1
14 {} {0.852589124545 0.537595657843 0.950492169054} Si16 23 0.0 1
14 {} {0.103668063323 0.542584378128 0.82085704733} Si17 24 0.0 1
14 {} {0.851396914193 0.464433629609 0.560369662786} Si18 25 0.0 1
14 {} {0.845733882768 0.229238011494 0.942506374394} Si19 26 0.0 1
14 {} {0.101141819065 0.466377724057 0.690566568398} Si20 27 0.0 1
14 {} {0.0959173573506 0.230427906447 0.814954603401} Si21 28 0.0 1
8 {} {0.36332204151 0.589587974682 0.0467044753404} O5 29 0.0 1
1 {} {0.263159116235 0.594104742475 0.107020340633} H4 30 0.0 1
8 {} {0.110028826152 0.601825157811 0.778499714238} O6 31 0.0 1
1 {} {0.0968293113889 0.627524691908 0.70812763201} H5 32 0.0 1
8 {} {0.334703846401 0.177761042808 0.0410489052265} O7 33 0.0 1
1 {} {0.933663135758 0.174125451626 0.101053763149} H6 34 0.0 1
8 {} {0.0848976492753 0.179862498411 0.713961076978} O8 35 0.0 1
1 {} {0.184358658423 0.176047257475 0.654138761278} H7 36 0.0 1
14 {} {0.349446816885 0.307951335901 0.0625672213457} Si22 37 0.0 1
14 {} {0.350181040634 0.384656345393 0.443481388405} Si23 38 0.0 1
14 {} {0.599498652534 0.308153806481 0.192419984673} Si24 39 0.0 1
14 {} {0.600524498432 0.384206342828 0.317806374225} Si25 40 0.0 1
14 {} {0.349759652053 0.539581847993 0.435201894382} Si26 41 0.0 1
14 {} {0.606197872081 0.542644640304 0.313580002638} Si27 42 0.0 1
14 {} {0.353959112216 0.458864502942 0.0688014973411} Si28 43 0.0 1
14 {} {0.345351210362 0.22962470517 0.442100294469} Si29 44 0.0 1
14 {} {0.601961584315 0.461592628535 0.199966751694} Si30 45 0.0 1
14 {} {0.595601460876 0.229707127935 0.313917806098} Si31 46 0.0 1
8 {} {0.870676302826 0.59166992832 0.538157072595} O9 47 0.0 1
1 {} {0.952693916363 0.621511907694 0.534820711969} H8 48 0.0 1
8 {} {0.617713499321 0.591016042778 0.208017393575} O10 49 0.0 1
1 {} {0.51510859713 0.595503758771 0.150350550894} H9 50 0.0 1
8 {} {0.83441843106 0.178567585974 0.540844269057} O11 51 0.0 1
1 {} {0.433620748943 0.174722102611 0.600676592047} H10 52 0.0 1
8 {} {0.58484618446 0.178043139494 0.215903609964} O12 53 0.0 1
1 {} {0.68382494143 0.17442110927 0.155781447103} H11 54 0.0 1
14 {} {0.348908627226 0.307798895984 0.56480877129} Si32 55 0.0 1
14 {} {0.351332426121 0.384786656069 0.939524359205} Si33 56 0.0 1
14 {} {0.599340143425 0.30867127154 0.693462779002} Si34 57 0.0 1
14 {} {0.600271201909 0.38678567054 0.811948139983} Si35 58 0.0 1
14 {} {0.353658268128 0.537127795126 0.953150519733} Si36 59 0.0 1
14 {} {0.600595967011 0.541331361826 0.819270355888} Si37 60 0.0 1
14 {} {0.351241066277 0.463093116927 0.560809252116} Si38 61 0.0 1
14 {} {0.345901588431 0.229272951479 0.94268035113} Si39 62 0.0 1
14 {} {0.601336574012 0.464939484952 0.690585597097} Si40 63 0.0 1
14 {} {0.595738469169 0.229993129016 0.814690631096} Si41 64 0.0 1
8 {} {0.861987983812 0.590208627853 0.0437346188443} O13 65 0.0 1
1 {} {0.763189364583 0.594196566084 0.105599184515} H12 66 0.0 1
8 {} {0.594965338767 0.596984966886 0.742611538508} O14 67 0.0 1
14 {} {0.595041858645 0.662023171265 0.741838142232} Si42 68 0.0 1
8 {} {0.834714022862 0.17773554597 0.0408912702919} O15 69 0.0 1
1 {} {0.433715332504 0.174248454997 0.101178486058} H13 70 0.0 1
8 {} {0.584590184863 0.179189591247 0.714361002988} O16 71 0.0 1
1 {} {0.683896061767 0.175683526352 0.654306642517} H14 72 0.0 1
7 {} {0.455813119542 0.687581072167 0.637036435195} N 73 0.0 1
1 {} {0.443311094667 0.749905421017 0.646172282763} H16 74 0.0 1
9 {} {0.791692225113 0.67983379376 0.721784415525} F4 75 0.0 1
9 {} {0.28672030624 0.682306836837 0.393042303442} F5 76 0.0 1
9 {} {0.542353149943 0.680320142753 0.877362261838} F3 77 0.0 1
9 {} {0.141841008922 0.663757564448 0.581078497009} F1 78 0.0 1
9 {} {0.435452484986 0.790058412265 0.662493940216} F2 79 0.0 1
9 {} {0.551640567827 0.675955665497 0.467093952882} 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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Atom1 reference AsymmetricAtom
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Key int 0
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AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 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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Type string atom
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@data
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