iterations/neb0_image06_iter62.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 {} {0.849318675186 0.307790578296 0.0632554702324} Si1 1 0.0 1
14 {} {0.849732025316 0.385178521708 0.444527474068} Si2 2 0.0 1
14 {} {0.0993585945985 0.307628240276 0.192736804993} Si3 3 0.0 1
14 {} {0.0992978538854 0.383650216336 0.318502138356} Si4 4 0.0 1
14 {} {0.856479059023 0.539777700332 0.437139191466} Si5 5 0.0 1
14 {} {0.101722859157 0.537137218047 0.30701718905} Si6 6 0.0 1
14 {} {0.851176967905 0.459198907726 0.0641167571526} Si7 7 0.0 1
14 {} {0.845418813546 0.229837850384 0.442090843594} Si8 8 0.0 1
14 {} {0.0992323488738 0.458528286648 0.192264956338} Si9 9 0.0 1
14 {} {0.0953110382779 0.229162387933 0.314121976781} Si10 10 0.0 1
8 {} {0.348452437618 0.593227940065 0.515683490701} O1 11 0.0 1
14 {} {0.318971239228 0.655951873 0.522144719634} Si11 12 0.0 1
8 {} {0.110415997757 0.590137227427 0.212359626052} O2 13 0.0 1
1 {} {0.0116588730583 0.593209692663 0.150787384084} H1 14 0.0 1
8 {} {0.334767226262 0.178368384975 0.540628383325} O3 15 0.0 1
1 {} {0.933563435945 0.175300380158 0.601346031265} H2 16 0.0 1
8 {} {0.0844277433868 0.177293972746 0.216226788159} O4 17 0.0 1
1 {} {0.183223658492 0.173921673061 0.155808490951} H3 18 0.0 1
14 {} {0.849635537679 0.30803983799 0.565254097753} Si12 19 0.0 1
14 {} {0.850231431312 0.384260748475 0.938305926024} Si13 20 0.0 1
14 {} {0.0997253917189 0.3092787181 0.693908736241} Si14 21 0.0 1
14 {} {0.100115187053 0.387642682481 0.812128726158} Si15 22 0.0 1
14 {} {0.852075960808 0.538381895536 0.947561171673} Si16 23 0.0 1
14 {} {0.107068781497 0.541803885322 0.828335957582} Si17 24 0.0 1
14 {} {0.851118727742 0.463386978744 0.563760799778} Si18 25 0.0 1
14 {} {0.84548098218 0.229111362978 0.942463878074} Si19 26 0.0 1
14 {} {0.0997977071615 0.466458653482 0.69337172121} Si20 27 0.0 1
14 {} {0.0957051426942 0.230279292932 0.814938315291} Si21 28 0.0 1
8 {} {0.365355289742 0.589135260184 0.0474525803572} O5 29 0.0 1
1 {} {0.263929584042 0.593921249824 0.105798723844} H4 30 0.0 1
8 {} {0.142427653168 0.600707566095 0.763161489357} O6 31 0.0 1
1 {} {0.0440325821376 0.618714133017 0.724742575637} H5 32 0.0 1
8 {} {0.33454779219 0.177364118615 0.0408951225633} O7 33 0.0 1
1 {} {0.933462769174 0.174028262384 0.101098767414} H6 34 0.0 1
8 {} {0.0847763073191 0.179338742889 0.714490099192} O8 35 0.0 1
1 {} {0.184065776421 0.175853483334 0.654352809196} H7 36 0.0 1
14 {} {0.349186147895 0.307644834788 0.0632234610329} Si22 37 0.0 1
14 {} {0.349280398657 0.385614865504 0.444194923892} Si23 38 0.0 1
14 {} {0.599120813876 0.307973569832 0.192908087565} Si24 39 0.0 1
14 {} {0.599979914491 0.384138222061 0.318682236512} Si25 40 0.0 1
14 {} {0.354217578693 0.538050986488 0.430339585376} Si26 41 0.0 1
14 {} {0.609152219884 0.538151735958 0.308500090944} Si27 42 0.0 1
14 {} {0.35197561227 0.457889525691 0.0690616483464} Si28 43 0.0 1
14 {} {0.345265982442 0.229934623974 0.441939539614} Si29 44 0.0 1
14 {} {0.603785946301 0.459100197939 0.192683921905} Si30 45 0.0 1
14 {} {0.595347335272 0.229387395628 0.314211940571} Si31 46 0.0 1
8 {} {0.858332959815 0.591647101465 0.533522439373} O9 47 0.0 1
1 {} {0.932549257072 0.621727058429 0.514939492664} H8 48 0.0 1
8 {} {0.613554639691 0.591179311647 0.214011095594} O10 49 0.0 1
1 {} {0.513334349028 0.593778461258 0.152991325866} H9 50 0.0 1
8 {} {0.834546037876 0.178302528407 0.540872212071} O11 51 0.0 1
1 {} {0.433811134681 0.175027776154 0.600942713549} H10 52 0.0 1
8 {} {0.584744594711 0.177600972442 0.216083510151} O12 53 0.0 1
1 {} {0.683580547329 0.174265744364 0.15566320019} H11 54 0.0 1
14 {} {0.348913511474 0.308337727526 0.564459350133} Si32 55 0.0 1
14 {} {0.349454454043 0.384150666864 0.939201241826} Si33 56 0.0 1
14 {} {0.598865859463 0.308439008133 0.693109068654} Si34 57 0.0 1
14 {} {0.59936504743 0.386221240059 0.812840702913} Si35 58 0.0 1
14 {} {0.353904089772 0.536006475298 0.953669518814} Si36 59 0.0 1
14 {} {0.599383342254 0.539445293348 0.823951908365} Si37 60 0.0 1
14 {} {0.348931134105 0.463253391588 0.564456108009} Si38 61 0.0 1
14 {} {0.345551913094 0.229062133135 0.942619170071} Si39 62 0.0 1
14 {} {0.600034473718 0.464145787848 0.69144564476} Si40 63 0.0 1
14 {} {0.595364110032 0.229802513004 0.814814118356} Si41 64 0.0 1
8 {} {0.859995721473 0.590611796355 0.0442608905383} O13 65 0.0 1
1 {} {0.760939741759 0.594249991489 0.105449573861} H12 66 0.0 1
8 {} {0.592291675827 0.595425144556 0.742783799124} O14 67 0.0 1
14 {} {0.599642437664 0.658914666191 0.73825289256} Si42 68 0.0 1
8 {} {0.834618013509 0.177382444595 0.0407013861032} O15 69 0.0 1
1 {} {0.433387178461 0.17409627842 0.101321542236} H13 70 0.0 1
8 {} {0.584729374889 0.17872496058 0.714778070654} O16 71 0.0 1
1 {} {0.683887086418 0.175483642783 0.654438491202} H14 72 0.0 1
7 {} {0.479453318151 0.686042793941 0.614271834912} N 73 0.0 1
1 {} {0.428663366954 0.756004233959 0.6577197356} H16 74 0.0 1
9 {} {0.79352301537 0.67906376371 0.716287549568} F4 75 0.0 1
9 {} {0.319759333797 0.682120910693 0.389681477615} F5 76 0.0 1
9 {} {0.528950061337 0.684092295289 0.862131691913} F3 77 0.0 1
9 {} {0.128218354735 0.668862823717 0.574197196272} F1 78 0.0 1
9 {} {0.426557924707 0.793442911219 0.668566725124} F2 79 0.0 1
9 {} {0.613811253255 0.69662854287 0.521290953745} 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