./Stage_1/initial.sci output for 595: buLK5_FeWO4_001_2L_opt
Status:
finished
#MD System 2.0
@Title buLK5_FeWO4_001_2L.cif
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Occupancy double 1.0
Site int 1
WyckoffPosition int -1
@end
@data
26 {} {0.34113 0.33034 0.16637} Fe1 1.0 1 -1
26 {} {0.33939 0.16937 0.04363} Fe2 1.0 2 -1
74 {} {0.1306 0.41222 0.04363} W3 1.0 3 -1
74 {} {0.13233 0.08749 0.16637} W4 1.0 4 -1
8 {} {0.44052 0.31225 0.00724} O5 1.0 5 -1
8 {} {0.23826 0.31225 0.08001} O6 1.0 6 -1
8 {} {0.24 0.18746 0.20276} O7 1.0 7 -1
8 {} {0.44225 0.18746 0.12999} O8 1.0 8 -1
8 {} {0.45587 0.05451 0} O9 1.0 9 -1
8 {} {0.22291 0.05451 0.08725} O10 1.0 10 -1
8 {} {0.45761 0.4452 0.12275} O11 1.0 11 -1
8 {} {0.22465 0.4452 0.21} O12 1.0 12 -1
26 {} {0.75871 0.33034 0.16637} Fe13 1.0 13 -1
26 {} {0.75698 0.16937 0.04363} Fe14 1.0 14 -1
74 {} {0.54819 0.41222 0.04363} W15 1.0 15 -1
74 {} {0.54992 0.08749 0.16637} W16 1.0 16 -1
8 {} {0.85811 0.31225 0.00724} O17 1.0 17 -1
8 {} {0.65585 0.31225 0.08001} O18 1.0 18 -1
8 {} {0.65759 0.18746 0.20276} O19 1.0 19 -1
8 {} {0.85984 0.18746 0.12999} O20 1.0 20 -1
8 {} {0.87346 0.05451 0} O21 1.0 21 -1
8 {} {0.6405 0.05451 0.08725} O22 1.0 22 -1
8 {} {0.87519 0.4452 0.12275} O23 1.0 23 -1
8 {} {0.64223 0.4452 0.21} O24 1.0 24 -1
26 {} {0.34113 0.83034 0.16637} Fe25 1.0 25 -1
26 {} {0.33939 0.66937 0.04363} Fe26 1.0 26 -1
74 {} {0.1306 0.91222 0.04363} W27 1.0 27 -1
74 {} {0.13233 0.58749 0.16637} W28 1.0 28 -1
8 {} {0.44052 0.81225 0.00724} O29 1.0 29 -1
8 {} {0.23826 0.81225 0.08001} O30 1.0 30 -1
8 {} {0.24 0.68746 0.20276} O31 1.0 31 -1
8 {} {0.44225 0.68746 0.12999} O32 1.0 32 -1
8 {} {0.45587 0.55451 0} O33 1.0 33 -1
8 {} {0.22291 0.55451 0.08725} O34 1.0 34 -1
8 {} {0.45761 0.9452 0.12275} O35 1.0 35 -1
8 {} {0.22465 0.9452 0.21} O36 1.0 36 -1
26 {} {0.75871 0.83034 0.16637} Fe37 1.0 37 -1
26 {} {0.75698 0.66937 0.04363} Fe38 1.0 38 -1
74 {} {0.54819 0.91222 0.04363} W39 1.0 39 -1
74 {} {0.54992 0.58749 0.16637} W40 1.0 40 -1
8 {} {0.85811 0.81225 0.00724} O41 1.0 41 -1
8 {} {0.65585 0.81225 0.08001} O42 1.0 42 -1
8 {} {0.65759 0.68746 0.20276} O43 1.0 43 -1
8 {} {0.85984 0.68746 0.12999} O44 1.0 44 -1
8 {} {0.87346 0.55451 0} O45 1.0 45 -1
8 {} {0.6405 0.55451 0.08725} O46 1.0 46 -1
8 {} {0.87519 0.9452 0.12275} O47 1.0 47 -1
8 {} {0.64223 0.9452 0.21} O48 1.0 48 -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} {11.26 11.4408 20.2532 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.26 0 0} {0 11.4408 0} {0 0 20.2532}} {{0.088809946714 0 0} {0 0.0874064750717 0} {0 0 0.0493749135939}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
39 31 0 2
43 36 0 0
43 37 0 0
39 23 0 0
21 15 0 0
27 11 0 0
47 36 0 0
38 21 0 0
35 24 0 0
5 2 0 2
23 12 0 0
6 3 0 2
44 37 0 2
38 34 0 0
34 15 0 0
38 8 0 0
32 25 0 0
45 14 0 0
20 13 0 2
19 13 0 0
14 10 0 0
14 4 0 2
45 37 0 0
46 36 0 2
35 3 0 0
38 28 0 2
33 25 0 0
34 24 0 0
39 10 0 0
21 13 0 0
22 12 0 2
8 1 0 0
10 0 0 0
42 39 0 2
9 1 0 0
11 0 0 0
30 27 0 2
9 3 0 0
19 12 0 0
15 7 0 2
18 15 0 2
41 38 0 2
47 15 0 0
32 14 0 0
29 26 0 2
17 14 0 2
40 37 0 2
16 13 0 2
45 39 0 0
33 27 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 39 31 {0 0 0} 0
1 36 43 {0 0 0} 0
2 43 37 {0 0 0} 0
3 23 39 {0 0 0} 0
4 15 21 {0 0 0} 0
5 11 27 {0 0 0} 0
6 36 47 {0 0 0} 0
7 21 38 {0 -1 0} 0
8 24 35 {0 0 0} 0
9 5 2 {0 0 0} 0
10 12 23 {0 0 0} 0
11 3 6 {0 0 0} 0
12 44 37 {0 0 0} 0
13 38 34 {0 0 0} 0
14 15 34 {0 -1 0} 0
15 38 8 {0 1 0} 0
16 32 25 {0 0 0} 0
17 45 14 {0 0 0} 0
18 20 13 {0 0 0} 0
19 19 13 {0 0 0} 0
20 14 10 {0 0 0} 0
21 4 14 {0 0 0} 0
22 45 37 {0 0 0} 0
23 36 46 {0 0 0} 0
24 35 3 {0 1 0} 0
25 38 28 {0 0 0} 0
26 33 25 {0 0 0} 0
27 24 34 {0 0 0} 0
28 10 39 {0 0 0} 0
29 21 13 {0 0 0} 0
30 12 22 {0 0 0} 0
31 8 1 {0 0 0} 0
32 10 0 {0 0 0} 0
33 42 39 {0 0 0} 0
34 1 9 {0 0 0} 0
35 0 11 {0 0 0} 0
36 30 27 {0 0 0} 0
37 3 9 {0 0 0} 0
38 19 12 {0 0 0} 0
39 7 15 {0 0 0} 0
40 15 18 {0 0 0} 0
41 41 38 {0 0 0} 0
42 47 15 {0 1 0} 0
43 32 14 {0 0 0} 0
44 26 29 {0 0 0} 0
45 14 17 {0 0 0} 0
46 40 37 {0 0 0} 0
47 13 16 {0 0 0} 0
48 45 39 {0 0 0} 0
49 33 27 {0 0 0} 0
@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