Stage_1/DFT_final.sci output for 1004: Bi2WO6_1_001_HSE06
Status:
terminated
#MD System 2.0
@Title Bi2WO6_1_001.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
Spin double 0.0
WyckoffPosition int -1
@end
@data
83 {} {0.51107144 0.22496007 0.29148326} Bi1 1.0 1 0.0 1
83 {} {0.23892406 0.47494247 0.29148254} Bi2 1.0 2 0.0 1
83 {} {0.98860514 0.32375272 0.04242888} Bi3 1.0 3 0.0 1
83 {} {0.26136825 0.07373846 0.04240334} Bi4 1.0 4 0.0 1
74 {} {0.26404642 0.26922143 0.16796939} W5 1.0 5 0.0 1
74 {} {0.48595358 0.01923876 0.16798465} W6 1.0 6 0.0 1
8 {} {0.08810821 0.48175283 0.11171823} O7 1.0 7 0.0 1
8 {} {0.16188089 0.2317546 0.11169812} O8 1.0 8 0.0 1
8 {} {0.35159232 0.0803387 0.12831356} O9 1.0 9 0.0 1
8 {} {0.39835877 0.33031518 0.12833009} O10 1.0 10 0.0 1
8 {} {0.05665687 0.15054667 0.20481563} O11 1.0 11 0.0 1
8 {} {0.19335974 0.40051123 0.20481468} O12 1.0 12 0.0 1
8 {} {0.44477507 0.41762852 0.22547086} O13 1.0 13 0.0 1
8 {} {0.30524778 0.16760734 0.22546547} O14 1.0 14 0.0 1
8 {} {0.06524748 0.04464967 0.31587896} O15 1.0 15 0.0 1
8 {} {0.18476081 0.29464912 0.31588328} O16 1.0 16 0.0 1
8 {} {0.31044184 0.39145234 0.02027866} O17 1.0 17 0.0 1
8 {} {0.4395512 0.14146056 0.02028316} O18 1.0 18 0.0 1
83 {} {0.01106469 0.22493698 0.29146781} Bi19 1.0 19 0.0 1
83 {} {0.7389361 0.47493814 0.29146872} Bi20 1.0 20 0.0 1
83 {} {0.48861506 0.32373339 0.04240989} Bi21 1.0 21 0.0 1
83 {} {0.76139077 0.07375342 0.04241767} Bi22 1.0 22 0.0 1
74 {} {0.76419852 0.26910951 0.16796322} W23 1.0 23 0.0 1
74 {} {0.98581892 0.01916413 0.16795851} W24 1.0 24 0.0 1
8 {} {0.58810925 0.48174872 0.11169979} O25 1.0 25 0.0 1
8 {} {0.6618732 0.23174619 0.11169789} O26 1.0 26 0.0 1
8 {} {0.85156742 0.0803755 0.1283244} O27 1.0 27 0.0 1
8 {} {0.89837537 0.33037794 0.12834056} O28 1.0 28 0.0 1
8 {} {0.55666205 0.15052571 0.20480662} O29 1.0 29 0.0 1
8 {} {0.69335091 0.40054946 0.20482447} O30 1.0 30 0.0 1
8 {} {0.9447533 0.41764652 0.22545246} O31 1.0 31 0.0 1
8 {} {0.8052586 0.16763142 0.22543855} O32 1.0 32 0.0 1
8 {} {0.56525102 0.04464051 0.31588087} O33 1.0 33 0.0 1
8 {} {0.68476459 0.29465704 0.31587575} O34 1.0 34 0.0 1
8 {} {0.81045235 0.39144968 0.02027424} O35 1.0 35 0.0 1
8 {} {0.939548 0.14145507 0.02027583} O36 1.0 36 0.0 1
83 {} {0.51107144 0.72496007 0.29148326} Bi37 1.0 37 0.0 1
83 {} {0.23892406 0.97494247 0.29148254} Bi38 1.0 38 0.0 1
83 {} {0.98860514 0.82375272 0.04242888} Bi39 1.0 39 0.0 1
83 {} {0.26136825 0.57373846 0.04240334} Bi40 1.0 40 0.0 1
74 {} {0.26404642 0.76922143 0.16796939} W41 1.0 41 0.0 1
74 {} {0.48595358 0.51923876 0.16798465} W42 1.0 42 0.0 1
8 {} {0.08810821 0.98175283 0.11171823} O43 1.0 43 0.0 1
8 {} {0.16188089 0.7317546 0.11169812} O44 1.0 44 0.0 1
8 {} {0.35159232 0.5803387 0.12831356} O45 1.0 45 0.0 1
8 {} {0.39835877 0.83031518 0.12833009} O46 1.0 46 0.0 1
8 {} {0.05665687 0.65054667 0.20481563} O47 1.0 47 0.0 1
8 {} {0.19335974 0.90051123 0.20481468} O48 1.0 48 0.0 1
8 {} {0.44477507 0.91762852 0.22547086} O49 1.0 49 0.0 1
8 {} {0.30524778 0.66760734 0.22546547} O50 1.0 50 0.0 1
8 {} {0.06524748 0.54464967 0.31587896} O51 1.0 51 0.0 1
8 {} {0.18476081 0.79464912 0.31588328} O52 1.0 52 0.0 1
8 {} {0.31044184 0.89145234 0.02027866} O53 1.0 53 0.0 1
8 {} {0.4395512 0.64146056 0.02028316} O54 1.0 54 0.0 1
83 {} {0.01106469 0.72493698 0.29146781} Bi55 1.0 55 0.0 1
83 {} {0.7389361 0.97493814 0.29146872} Bi56 1.0 56 0.0 1
83 {} {0.48861506 0.82373339 0.04240989} Bi57 1.0 57 0.0 1
83 {} {0.76139077 0.57375342 0.04241767} Bi58 1.0 58 0.0 1
74 {} {0.76419852 0.76910951 0.16796322} W59 1.0 59 0.0 1
74 {} {0.98581892 0.51916413 0.16795851} W60 1.0 60 0.0 1
8 {} {0.58810925 0.98174872 0.11169979} O61 1.0 61 0.0 1
8 {} {0.6618732 0.73174619 0.11169789} O62 1.0 62 0.0 1
8 {} {0.85156742 0.5803755 0.1283244} O63 1.0 63 0.0 1
8 {} {0.89837537 0.83037794 0.12834056} O64 1.0 64 0.0 1
8 {} {0.55666205 0.65052571 0.20480662} O65 1.0 65 0.0 1
8 {} {0.69335091 0.90054946 0.20482447} O66 1.0 66 0.0 1
8 {} {0.9447533 0.91764652 0.22545246} O67 1.0 67 0.0 1
8 {} {0.8052586 0.66763142 0.22543855} O68 1.0 68 0.0 1
8 {} {0.56525102 0.54464051 0.31588087} O69 1.0 69 0.0 1
8 {} {0.68476459 0.79465704 0.31587575} O70 1.0 70 0.0 1
8 {} {0.81045235 0.89144968 0.02027424} O71 1.0 71 0.0 1
8 {} {0.939548 0.64145507 0.02027583} O72 1.0 72 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} {10.7972 10.745 24.0614 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10.7972 0 0} {0 10.745 0} {0 0 24.0614}} {{0.0926166043048 0 0} {0 0.0930665425779 0} {0 0 0.0415603414598}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
28 0 0 0
32 0 0 0
33 0 0 0
11 1 0 0
15 1 0 0
50 1 0 0
27 2 0 0
34 2 0 0
35 2 0 0
8 3 0 0
17 3 0 0
52 3 0 0
7 4 0 0
9 4 0 0
11 4 0 0
13 4 0 0
8 5 0 0
28 5 0 0
48 5 0 0
60 5 0 0
59 6 0 0
20 9 0 0
18 10 0 0
23 10 0 0
41 12 0 0
18 14 0 0
37 14 0 0
18 15 0 0
20 16 0 0
39 16 0 0
20 17 0 0
29 19 0 0
33 19 0 0
68 19 0 0
26 21 0 0
35 21 0 0
70 21 0 0
25 22 0 0
27 22 0 0
29 22 0 0
31 22 0 0
26 23 0 0
42 23 0 0
66 23 0 0
41 24 0 0
59 30 0 0
55 32 0 0
57 34 0 0
64 36 0 0
68 36 0 0
69 36 0 0
47 37 0 0
51 37 0 0
63 38 0 0
70 38 0 0
71 38 0 0
44 39 0 0
53 39 0 0
43 40 0 0
45 40 0 0
47 40 0 0
49 40 0 0
44 41 0 0
64 41 0 0
56 45 0 0
54 46 0 0
59 46 0 0
54 50 0 0
54 51 0 0
56 52 0 0
56 53 0 0
65 55 0 0
69 55 0 0
62 57 0 0
71 57 0 0
61 58 0 0
63 58 0 0
65 58 0 0
67 58 0 0
62 59 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 28 0 {0 0 0} 0
1 32 0 {0 0 0} 0
2 33 0 {0 0 0} 0
3 11 1 {0 0 0} 0
4 15 1 {0 0 0} 0
5 50 1 {0 0 0} 0
6 27 2 {0 0 0} 0
7 34 2 {0 0 0} 0
8 35 2 {0 0 0} 0
9 8 3 {0 0 0} 0
10 17 3 {0 0 0} 0
11 52 3 {0 1 0} 0
12 7 4 {0 0 0} 0
13 9 4 {0 0 0} 0
14 11 4 {0 0 0} 0
15 13 4 {0 0 0} 0
16 8 5 {0 0 0} 0
17 28 5 {0 0 0} 0
18 48 5 {0 1 0} 0
19 60 5 {0 1 0} 0
20 59 6 {1 0 0} 0
21 20 9 {0 0 0} 0
22 18 10 {0 0 0} 0
23 23 10 {1 0 0} 0
24 41 12 {0 0 0} 0
25 18 14 {0 0 0} 0
26 37 14 {0 1 0} 0
27 18 15 {0 0 0} 0
28 20 16 {0 0 0} 0
29 39 16 {0 0 0} 0
30 20 17 {0 0 0} 0
31 29 19 {0 0 0} 0
32 33 19 {0 0 0} 0
33 68 19 {0 0 0} 0
34 26 21 {0 0 0} 0
35 35 21 {0 0 0} 0
36 70 21 {0 1 0} 0
37 25 22 {0 0 0} 0
38 27 22 {0 0 0} 0
39 29 22 {0 0 0} 0
40 31 22 {0 0 0} 0
41 26 23 {0 0 0} 0
42 23 42 {1 -1 0} 0
43 66 23 {0 1 0} 0
44 41 24 {0 0 0} 0
45 59 30 {0 0 0} 0
46 55 32 {0 1 0} 0
47 57 34 {0 0 0} 0
48 64 36 {0 0 0} 0
49 68 36 {0 0 0} 0
50 69 36 {0 0 0} 0
51 47 37 {0 0 0} 0
52 51 37 {0 0 0} 0
53 63 38 {0 0 0} 0
54 70 38 {0 0 0} 0
55 71 38 {0 0 0} 0
56 44 39 {0 0 0} 0
57 53 39 {0 0 0} 0
58 43 40 {0 0 0} 0
59 45 40 {0 0 0} 0
60 47 40 {0 0 0} 0
61 49 40 {0 0 0} 0
62 44 41 {0 0 0} 0
63 64 41 {0 0 0} 0
64 56 45 {0 0 0} 0
65 54 46 {0 0 0} 0
66 59 46 {1 0 0} 0
67 54 50 {0 0 0} 0
68 54 51 {0 0 0} 0
69 56 52 {0 0 0} 0
70 56 53 {0 0 0} 0
71 65 55 {0 0 0} 0
72 69 55 {0 0 0} 0
73 62 57 {0 0 0} 0
74 71 57 {0 0 0} 0
75 61 58 {0 0 0} 0
76 63 58 {0 0 0} 0
77 65 58 {0 0 0} 0
78 67 58 {0 0 0} 0
79 62 59 {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