iterations/neb0_image04_iter20.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848406854316 0.307150400463 0.0628884072368} Si1 1 0.0 1
14 {} {0.848838059291 0.385139295227 0.4446671478} Si2 2 0.0 1
14 {} {0.0983094400304 0.307026242587 0.193014651826} Si3 3 0.0 1
14 {} {0.0985201855201 0.383175285156 0.317774610754} Si4 4 0.0 1
14 {} {0.856393680299 0.541562498558 0.436546995419} Si5 5 0.0 1
14 {} {0.103198516051 0.537306073639 0.306977644594} Si6 6 0.0 1
14 {} {0.848117754126 0.458379207252 0.065763692399} Si7 7 0.0 1
14 {} {0.844866791594 0.229327077869 0.44214087941} Si8 8 0.0 1
14 {} {0.0991707103075 0.458323646708 0.19267784857} Si9 9 0.0 1
14 {} {0.0947821500172 0.228597557775 0.313962720433} Si10 10 0.0 1
8 {} {0.356113870894 0.593784255589 0.519752394892} O1 11 0.0 1
14 {} {0.335916639039 0.658777929823 0.526198279555} Si11 12 0.0 1
8 {} {0.111961829856 0.589505961989 0.211332644577} O2 13 0.0 1
1 {} {0.0123564742059 0.593592033493 0.151221969727} H1 14 0.0 1
8 {} {0.333871794702 0.177853552469 0.541147444361} O3 15 0.0 1
1 {} {0.933020710062 0.174784434238 0.601600697505} H2 16 0.0 1
8 {} {0.0836227533045 0.176962412558 0.215945187254} O4 17 0.0 1
1 {} {0.182681138891 0.17336936221 0.15586748282} H3 18 0.0 1
14 {} {0.84870176969 0.307698664874 0.564456384256} Si12 19 0.0 1
14 {} {0.849141563766 0.38374110599 0.939102488389} Si13 20 0.0 1
14 {} {0.0985709748543 0.308204325277 0.693985999722} Si14 21 0.0 1
14 {} {0.0995288577856 0.386328031342 0.81236250067} Si15 22 0.0 1
14 {} {0.848585785713 0.536894293221 0.949971891319} Si16 23 0.0 1
14 {} {0.0985261475666 0.541675077028 0.823409345215} Si17 24 0.0 1
14 {} {0.850195927892 0.464008436828 0.561762658844} Si18 25 0.0 1
14 {} {0.844937346287 0.228538549815 0.942686301617} Si19 26 0.0 1
14 {} {0.0992319931999 0.464462283004 0.691902864642} Si20 27 0.0 1
14 {} {0.0949692544715 0.229475241696 0.814865854292} Si21 28 0.0 1
8 {} {0.36190163518 0.588809009018 0.0463613831112} O5 29 0.0 1
1 {} {0.262185806637 0.593581140026 0.106167755796} H4 30 0.0 1
8 {} {0.125069463691 0.598728978371 0.756178684968} O6 31 0.0 1
1 {} {0.0397089490191 0.624644257917 0.727378339456} H5 32 0.0 1
8 {} {0.333726053027 0.177008847329 0.041130187524} O7 33 0.0 1
1 {} {0.932852339637 0.173480913209 0.101255651575} H6 34 0.0 1
8 {} {0.0839295171127 0.178690418521 0.714492454569} O8 35 0.0 1
1 {} {0.183379922798 0.175080931724 0.654596289565} H7 36 0.0 1
14 {} {0.348334312545 0.307130866096 0.0629693083187} Si22 37 0.0 1
14 {} {0.349111538811 0.384753022253 0.444078861669} Si23 38 0.0 1
14 {} {0.598394447822 0.307189475683 0.192941624351} Si24 39 0.0 1
14 {} {0.59929974197 0.38334224309 0.317747337752} Si25 40 0.0 1
14 {} {0.353515381459 0.53978426319 0.433926030579} Si26 41 0.0 1
14 {} {0.60618425153 0.538610886344 0.30885966479} Si27 42 0.0 1
14 {} {0.350994052548 0.45831950312 0.0668593521994} Si28 43 0.0 1
14 {} {0.344872047805 0.229087225778 0.44202205419} Si29 44 0.0 1
14 {} {0.600533348601 0.459137919989 0.195292491754} Si30 45 0.0 1
14 {} {0.594895228209 0.228714090258 0.313913211476} Si31 46 0.0 1
8 {} {0.853004717286 0.594272282548 0.52610116369} O9 47 0.0 1
1 {} {0.944594730712 0.621210012143 0.52340815525} H8 48 0.0 1
8 {} {0.614303546637 0.589818003227 0.210565773752} O10 49 0.0 1
1 {} {0.513643471179 0.593895213012 0.151056688407} H9 50 0.0 1
8 {} {0.833754865678 0.178160875372 0.541459936906} O11 51 0.0 1
1 {} {0.433005304912 0.174447491139 0.601348580686} H10 52 0.0 1
8 {} {0.583934877975 0.177098777427 0.215838680882} O12 53 0.0 1
1 {} {0.682907906541 0.173504490365 0.155676359533} H11 54 0.0 1
14 {} {0.348307551542 0.307440409988 0.564379011596} Si32 55 0.0 1
14 {} {0.349617072509 0.383775062983 0.939519788727} Si33 56 0.0 1
14 {} {0.598485537942 0.307895031241 0.693505907497} Si34 57 0.0 1
14 {} {0.599314520894 0.385830653728 0.812161525886} Si35 58 0.0 1
14 {} {0.349839457612 0.536675136715 0.951141717436} Si36 59 0.0 1
14 {} {0.597768087733 0.540134575885 0.822918498823} Si37 60 0.0 1
14 {} {0.350040017497 0.463247740509 0.562728204479} Si38 61 0.0 1
14 {} {0.344880623231 0.228526401388 0.942790095794} Si39 62 0.0 1
14 {} {0.600291072959 0.464228738966 0.692141218947} Si40 63 0.0 1
14 {} {0.594863788044 0.229297263572 0.8148649821} Si41 64 0.0 1
8 {} {0.862143141182 0.589417060947 0.0442314307499} O13 65 0.0 1
1 {} {0.762815517352 0.593648847812 0.104656986688} H12 66 0.0 1
8 {} {0.592958663961 0.59529875103 0.74274709857} O14 67 0.0 1
14 {} {0.602066530503 0.660311477001 0.741168287722} Si42 68 0.0 1
8 {} {0.833878556925 0.177039335989 0.0410711120919} O15 69 0.0 1
1 {} {0.432796020394 0.173450296761 0.101213364098} H13 70 0.0 1
8 {} {0.583770845891 0.178441718745 0.714690609107} O16 71 0.0 1
1 {} {0.683157940783 0.174979734703 0.654675092842} H14 72 0.0 1
7 {} {0.461892526103 0.686754529474 0.63592470714} N 73 0.0 1
1 {} {0.442898441001 0.742431309644 0.64908165066} H16 74 0.0 1
9 {} {0.804210592842 0.675211369023 0.720936425194} F4 75 0.0 1
9 {} {0.358867002274 0.678811942521 0.387084447317} F5 76 0.0 1
9 {} {0.553669901456 0.680580129129 0.876813816454} F3 77 0.0 1
9 {} {0.129013068898 0.668248745129 0.557348173713} F1 78 0.0 1
9 {} {0.426500950785 0.781371525181 0.667361142531} F2 79 0.0 1
9 {} {0.581418817233 0.747242147685 0.51348301539} 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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end