iterations/neb0_image05_iter60.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848851713594 0.30758467407 0.0634189601072} Si1 1 0.0 1
14 {} {0.849330898009 0.385214514941 0.444385229366} Si2 2 0.0 1
14 {} {0.0987915344427 0.307396147356 0.192806813877} Si3 3 0.0 1
14 {} {0.0985482591907 0.383666067226 0.318073231485} Si4 4 0.0 1
14 {} {0.854928565016 0.539802954667 0.436660351638} Si5 5 0.0 1
14 {} {0.10096763095 0.536723947231 0.307325978591} Si6 6 0.0 1
14 {} {0.850258011956 0.459539251404 0.0627003012071} Si7 7 0.0 1
14 {} {0.845170454761 0.229651163089 0.441991233287} Si8 8 0.0 1
14 {} {0.0979143601975 0.458557952656 0.191117067476} Si9 9 0.0 1
14 {} {0.0950720641955 0.228939315501 0.314231893001} Si10 10 0.0 1
8 {} {0.344642784478 0.59228014031 0.515548867529} O1 11 0.0 1
14 {} {0.332496371572 0.655347038313 0.515728522029} Si11 12 0.0 1
8 {} {0.110386651736 0.590045353144 0.213443376806} O2 13 0.0 1
1 {} {0.0118492554129 0.593261437906 0.151811562225} H1 14 0.0 1
8 {} {0.334494622706 0.178197626699 0.540767907558} O3 15 0.0 1
1 {} {0.93339584941 0.175144383233 0.601569330448} H2 16 0.0 1
8 {} {0.0842225822508 0.177112502466 0.2162608385} O4 17 0.0 1
1 {} {0.182988718795 0.173740443493 0.155751501333} H3 18 0.0 1
14 {} {0.849308187693 0.307916882777 0.565088499454} Si12 19 0.0 1
14 {} {0.849667918751 0.384116885343 0.93828120738} Si13 20 0.0 1
14 {} {0.099492572801 0.308854005768 0.693620933116} Si14 21 0.0 1
14 {} {0.0995262810072 0.38691625355 0.812457139123} Si15 22 0.0 1
14 {} {0.852451805393 0.538661140015 0.946463123288} Si16 23 0.0 1
14 {} {0.106161581718 0.541006443742 0.827104501163} Si17 24 0.0 1
14 {} {0.85033706879 0.463446579651 0.564047338348} Si18 25 0.0 1
14 {} {0.845125221608 0.22891510006 0.942427884093} Si19 26 0.0 1
14 {} {0.0989848850714 0.465379063065 0.693383714615} Si20 27 0.0 1
14 {} {0.095381182502 0.229935534518 0.814982066692} Si21 28 0.0 1
8 {} {0.364030927087 0.589223323009 0.0471279594399} O5 29 0.0 1
1 {} {0.263040829924 0.593766243995 0.106295966443} H4 30 0.0 1
8 {} {0.133426759921 0.599365219247 0.756187495131} O6 31 0.0 1
1 {} {0.0301044742657 0.619643284738 0.733203462599} H5 32 0.0 1
8 {} {0.334373922847 0.177158383019 0.0408365339165} O7 33 0.0 1
1 {} {0.933119238025 0.173836775499 0.101192028081} H6 34 0.0 1
8 {} {0.0846335389718 0.178887877448 0.714840858531} O8 35 0.0 1
1 {} {0.183755504613 0.17549822295 0.654463713515} H7 36 0.0 1
14 {} {0.34875082991 0.307431355394 0.0634173345221} Si22 37 0.0 1
14 {} {0.348850428998 0.385224465959 0.443599022844} Si23 38 0.0 1
14 {} {0.598789899371 0.307668219446 0.19304950431} Si24 39 0.0 1
14 {} {0.599736723033 0.384060307667 0.318388368362} Si25 40 0.0 1
14 {} {0.35283104285 0.536666322918 0.430529817568} Si26 41 0.0 1
14 {} {0.607495203658 0.537487629177 0.308620869522} Si27 42 0.0 1
14 {} {0.351218102184 0.457888642883 0.0683068841861} Si28 43 0.0 1
14 {} {0.345031670434 0.22966757774 0.441876069678} Si29 44 0.0 1
14 {} {0.603354959573 0.458874334771 0.191503867921} Si30 45 0.0 1
14 {} {0.595057913023 0.22908718706 0.314372764076} Si31 46 0.0 1
8 {} {0.850591924777 0.593155402911 0.528406371602} O9 47 0.0 1
1 {} {0.936527631593 0.621175324684 0.514620069688} H8 48 0.0 1
8 {} {0.612771152893 0.590605779034 0.214184117578} O10 49 0.0 1
1 {} {0.512838748419 0.593379479005 0.152964182654} H9 50 0.0 1
8 {} {0.834397440636 0.17822979316 0.541036937853} O11 51 0.0 1
1 {} {0.433513293242 0.174934126361 0.601196431212} H10 52 0.0 1
8 {} {0.584460381605 0.177309600325 0.216250833263} O12 53 0.0 1
1 {} {0.683239582311 0.174002087711 0.155721606354} H11 54 0.0 1
14 {} {0.348715130968 0.308008530386 0.564301806369} Si32 55 0.0 1
14 {} {0.349088724513 0.38389859526 0.938762433331} Si33 56 0.0 1
14 {} {0.598610750186 0.308357130328 0.692944184968} Si34 57 0.0 1
14 {} {0.599219761913 0.386165648689 0.812911790134} Si35 58 0.0 1
14 {} {0.354158981983 0.536234586692 0.952765148106} Si36 59 0.0 1
14 {} {0.599495460884 0.539135305205 0.82404365005} Si37 60 0.0 1
14 {} {0.348251774104 0.462454529076 0.565103217602} Si38 61 0.0 1
14 {} {0.345153212964 0.228858046647 0.942574030604} Si39 62 0.0 1
14 {} {0.599500485573 0.46418549474 0.691937554603} Si40 63 0.0 1
14 {} {0.595000989062 0.229687867695 0.814896875328} Si41 64 0.0 1
8 {} {0.860056113141 0.590746492289 0.0437931556751} O13 65 0.0 1
1 {} {0.761092893149 0.593940197634 0.10538215} H12 66 0.0 1
8 {} {0.59096933929 0.595108360309 0.741168698105} O14 67 0.0 1
14 {} {0.606083451679 0.658555663457 0.736337725959} Si42 68 0.0 1
8 {} {0.834320141232 0.177189028949 0.0406783097088} O15 69 0.0 1
1 {} {0.433132812025 0.173871144457 0.101383580811} H13 70 0.0 1
8 {} {0.584498222131 0.17857280444 0.714995237072} O16 71 0.0 1
1 {} {0.683595750867 0.175316158599 0.654553876172} H14 72 0.0 1
7 {} {0.488536734348 0.685918891489 0.611882748927} N 73 0.0 1
1 {} {0.413275495175 0.757341943063 0.669710672057} H16 74 0.0 1
9 {} {0.804725789221 0.676826730181 0.716539346313} F4 75 0.0 1
9 {} {0.348741262011 0.680728130044 0.382870075486} F5 76 0.0 1
9 {} {0.536788838135 0.686224563332 0.858504650744} F3 77 0.0 1
9 {} {0.139466539987 0.671404598979 0.561120071534} F1 78 0.0 1
9 {} {0.408826681064 0.793759404127 0.686143872493} F2 79 0.0 1
9 {} {0.618048019199 0.71036469285 0.5353039914} 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
@data
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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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@end
@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