Rational design of 3D solid-state boron oxide networks (Claeyssens, Allan, Norman and
Russell) - Auxilary information
A. Considered structures
In total 50 different starting structures were considered to obtain a considerable sampling of
geometries for this study. During optimisation some of the structures reverted to the lowest
energy structures, which were reported in the main document. Other structures remained in
high-energy and high-symmetry metastable states even after full geometry optimisation
(without any symmetrical constraints). Other structures reverted to more pseudo-amorphous
disordered structures, with intermediate energies. In Table 1 we have tabulated the relative
energies and volumes of all the final structures and we reference the starting symmetry and
final symmetry.
Initial Symmetry
P n n m (58)
C 1 m 1 (8)
F
A
P n n m (58)
P m -3 n (223)
G
P 4 m m (99)
C AB stacking
D AB stacking
C AA stacking
E
D AA stacking
P 3 m 1 (156)
P 3 m 1 (156)
I 4 / m m m (139)
P -3 m 1 (164)
P -6 m 2 (187)
P m m 2 (25)
P m -3 m (221)
Final
Symmetry
P 2/m (10)
Immm
(71)
C 2/c (15)
Pmnn
(58)
P -1 (2)
P1
Pmmm
(47)
P 21/m
(11)
Cmmm
(65)
P 6/m m m
(191)
P m (6)
P 4/m m m
(123)
P3m1
(156)
P3m1
(156)
P1
P -3 m 1
P -6 m 2
P1
P -1
Energy
(kJ/mol)
0.0
Volume
Structure
21.7
A
A
7.0
8.0
8.1
24.0
53.4
-
8.1
8.9
9.0
14.5
22.7
33.0
10.9
29.5
11.0
28.4
F
A (1 periodic chain only)
H, -InS
A
G
A
C AB stacking
D AB stacking
13.0
26.9
C AA stacking
13.8
13.8
31.7
30.9
15.4
29.1
E
D AA stacking
GaSe
21.6
21.5
GaSe
25.3
25.7
25.9
28.6
30.3
33.5
1
19.4
17.8
18.2
14.8
25.9
19.7
3D disordered network
ω-CrTi
ω-CrTi
3D disordered network
A
P m -3 m (221)
(LTA framework
structure)
I m -3 m (229)
(SOD framework
structure)
2D disordered network
P321
35.9
42.6
2D disordered network
P1
40.1
25.3
42.7
23.3
I m m a (74)
P -1 (2)
Pnma
(62)
55.7
17.3
P 1 m 1 (6)
R 3 m (160)
P m (6)
P 1 (1)
60.1
79.7
22.4
22.5
B
P -3 m 1
(164)
P m n 21
(31)
85.0
-
98.6
19.5
105.9
15.1
122.7
23.6
P -1 (2)
P -3 m 1 (164)
P n n m (58)
P 42/m n m (136)
P a -3 (205)
P1
P a -3
(205)
1D BO nonlinear chains
2D disordered sheets
B (without crystal
packing)
Buckled hexagonal BN
sheets
Buckled hexagonal BN
sheets
OBBO linear molecules
132.2
29.1
2D boroxyl chain
I 4 m m (107)
P 1 (1)
154.6
20.1
2D boroxyl chain
P m m 2 (25)
F d -3 m (227)
(FAU framework
structure)
P n n m (58)
Pmm2
(25)
154.6
20.1
(BO)6 rings
F d -3
(203)
Pmnn
163.5
202.0
2
26.1
25.3
H6 BN sheets
P 21 3 (198)
(58)
P 21 3
(198)
208.5
16.5
P -3 m 1 (164)
P3m1
(156)
209.6
17.5
P 3 m 1 (156)
P3m1
(156)
212.9
19.5
P n m a (62)
P 63/m m c
(194)
234.1
14.1
280.9
16.5
341.9
347.6
33.2
21.2
377.7
17.6
C m m m (65)
P 63/m m c
(194)
I -4 3 m
(217)
P 64 (172)
Cmmm
(65)
P 63 m c (186)
P 1 (1)
382.9
20.1
P -4 3 m (215)
F -4 3 m (216)
414.3
444.5
19.6
18.7
P 6 m m (183)
P 1 (1)
P 1 (1)
P6mm
(183)
468.3
76.8
P 63 / m m c (194)
C m (8)
534.7
17.6
F m -3 m (225)
P 1 (1)
P m -3 m
(221)
P m -3 m
(221)
622.3
33.0
673.6
14.3
673.6
14.3
P 63 / m m c (194)
I -4 3 m (217)
P 64 (172)
P 4 / m m m (123)
I 4 / m m m (139)
(buckled graphite-like)
3D network both O and B
3 coordinated
ω-CrTi with BO
interlayer bond (cf. Fig
2C in Ref 24)
GaSe with BO interlayer
bond (cf. Fig 2C in Ref
24)
Flat hexagonal BN sheets
(AB stacking BB close
contact)
Flat hexagonal BN sheets
(AB stacking OO close
contact)
Cubane
H6
1D BO linear chains
2D disordered sheets
BO molecules
Body centred cubic
Body centred cubic
3
B. XTL files of the lowest energy structures
STRUCTURE A XTL FORMAT:
TITLE STRUCTURE A
DIMENSION 3
CELL
6.32147 2.34645 3.50079 89.98935 89.87816 90.08008
SYMMETRY NUMBER 1 LABEL P1
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
ATOMS
NAME
X
B -0.00655
O -0.11693
B 0.26498
O 0.37507
EOF
Y
-0.00049
0.49910
0.00054
0.50095
Z CHARGE TEMP
0.01534 0.0000 0.0000
0.03009 0.0000 0.0000
-0.01826 0.0000 0.0000
-0.03204 0.0000 0.0000
OCCUP SCAT
1.0000 B 31.0000 O 21.0000 B 31.0000 O 2-
STRUCTURE A SYMMETRY 10 XTL FORMAT:
TITLE STRUCTURE A SYMMETRY 10 from Cerius2
DIMENSION 3
CELL
2.34284 5.18858 7.13398 90.68375 90.01251 89.96819
SYMMETRY NUMBER 10 LABEL P 2/m
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
ATOMS
NAME
X
B 0.00000
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B 0.50000
O 0.50000
EOF
Y
0.87153
0.27485
0.62035
0.23684
Z CHARGE
0.92361 0.0000
0.64066 0.0000
0.41864 0.0000
0.13653 0.0000
TEMP
0.0000
0.0000
0.0000
0.0000
OCCUP SCAT
1.0000 B 31.0000 O 0+
1.0000 B 31.0000 O 0+
STRUCTURE A SYMMETRY 71 XTL FORMAT:
TITLE STRUCTURE A SYMMETRY 71 from Cerius2
DIMENSION 3
CELL
7.52212 5.43668 2.34654 90.00000 90.00000 90.00000
SYMMETRY NUMBER 71 LABEL IMMM
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
4
SYM MAT -1.0
SYM MAT 1.0
SYM MAT -1.0
SYM MAT -1.0
SYM MAT 1.0
SYM MAT -1.0
SYM MAT 1.0
SYM MAT 1.0
SYM MAT -1.0
0.0
0.0
0.0
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0.0
0.0
0.0
0.0
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0.0
0.0
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0.0
0.0
0.0
0.0
0.0 1.0
0.0 1.0
0.0 -1.0
0.0 1.0
0.0 -1.0
0.0 -1.0
0.0 1.0
0.0 -1.0
0.0 1.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
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0.0
0.0 1.0 0.0000 0.0000 0.0000
0.0 1.0 0.5000 0.5000 0.5000
0.0 1.0 0.5000 0.5000 0.5000
0.0 -1.0 0.5000 0.5000 0.5000
0.0 -1.0 0.5000 0.5000 0.5000
0.0 -1.0 0.5000 0.5000 0.5000
0.0 -1.0 0.5000 0.5000 0.5000
0.0 1.0 0.5000 0.5000 0.5000
0.0 1.0 0.5000 0.5000 0.5000
ATOMS
NAME
X
Y
Z CHARGE TEMP OCCUP SCAT
B 0.11462 -0.50000 0.00000 0.0000 0.0000 1.0000 B 0+
O 0.20756 -0.50000 -0.50000 0.0000 0.0000 1.0000 O 3EOF
STRUCTURE A SYMMETRY 2 XTL FORMAT:
TITLE STRUCTURE A SYMMETRY 2 from Cerius2
DIMENSION 3
CELL
2.34267 4.46454 5.10785 72.24343 89.74779 77.41760
SYMMETRY NUMBER 2 LABEL P-1
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
ATOMS
NAME
X
Y
Z CHARGE TEMP OCCUP SCAT
O 1.14464 -0.34722 0.70936 0.0000 0.5000 1.0000 O 0+
B 1.42047 0.18971 0.38536 0.0000 0.5000 1.0000 B 0+
EOF
STRUCTURE A SYMMETRY 47 XTL FORMAT:
TITLE STRUCTURE A SYMMETRY 47 from Cerius2
DIMENSION 3
CELL
7.05524 3.56961 2.34562 90.00000 90.00000 90.00000
SYMMETRY NUMBER 47 LABEL PMMM
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
ATOMS
NAME
X
Y
Z CHARGE TEMP OCCUP SCAT
O 0.27899 0.00000 0.50000 0.0000 0.5000 1.0000 O 4B 0.37811 0.00000 0.00000 0.0000 0.5000 1.0000 B 0+
5
EOF
STRUCTURE B XTL FORMAT:
TITLE STRUCTURE B
DIMENSION 3
CELL
7.01922 4.76831 4.76419 90.04048 90.26202 90.15986
SYMMETRY NUMBER 1 LABEL P1
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
ATOMS
NAME
X
B -0.01468
B 0.22671
O 0.35668
O 0.35540
B 0.48532
B 0.72671
O 0.85735
O 0.85478
EOF
Y
0.00021
0.00027
0.22372
-0.22374
-0.00028
-0.00020
-0.00005
-0.00005
Z CHARGE TEMP OCCUP SCAT
-0.00057 0.0000 0.0000 1.0000 B 3-0.00048 0.0000 0.0000 1.0000 B 30.00004 0.0000 0.0000 1.0000 O 2-0.00012 0.0000 0.0000 1.0000 O 20.00054 0.0000 0.0000 1.0000 B 30.00084 0.0000 0.0000 1.0000 B 30.22403 0.0000 0.0000 1.0000 O 2-0.22376 0.0000 0.0000 1.0000 O 2-
STRUCTURE C XTL FORMAT:
AA STACKING:
TITLE STRUCTURE C AA STACKING
DIMENSION 3
CELL
7.74905 7.74905 3.65451 90.00000 90.00000 120.00000
SYMMETRY NUMBER 191 LABEL P6/MMM
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 -1.0 0.0 1.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 1.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 1.0 0.0 -1.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 -1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 -1.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 -1.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 -1.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 1.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 1.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 1.0 0.0 -1.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 -1.0 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 -1.0 0.0 1.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 1.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 -1.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 1.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
6
SYM MAT 1.0 0.0
SYM MAT 0.0 1.0
SYM MAT 1.0 -1.0
SYM MAT -1.0 0.0
0.0 1.0 -1.0
0.0 1.0 0.0
0.0 0.0 -1.0
0.0 -1.0 1.0
0.0
0.0
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0.0
0.0
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1.0 0.0000 0.0000 0.0000
1.0 0.0000 0.0000 0.0000
1.0 0.0000 0.0000 0.0000
1.0 0.0000 0.0000 0.0000
ATOMS
NAME
X
Y
Z CHARGE TEMP OCCUP SCAT
O 0.23209 0.46417 1.00000 0.0000 0.0000 1.0000 O 0+
B 0.43659 0.56341 1.00000 0.0000 0.0000 1.0000 B 0+
EOF
STRUCTURE C XTL FORMAT:
AB STACKING:
TITLE STRUCTURE C AB STACKING
DIMENSION 3
CELL
7.74120 6.55528 7.74412 90.00000 119.91452 90.00000
SYMMETRY NUMBER 11 LABEL P21/M QUALIFIER B_UNIQUE
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.5000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.5000 0.0000
ATOMS
NAME
X
O 0.89821
O 1.12887
B 0.48877
O 0.59394
B 0.79830
B 0.92407
O 1.12976
B 1.23559
O 0.59347
O 0.82500
B 0.79798
B 0.92411
EOF
Y
0.25000
0.25000
0.25000
0.25000
0.25000
0.25000
0.25000
0.25000
0.25000
0.25000
0.25000
0.25000
Z CHARGE
0.86529 0.0000
0.63367 0.0000
0.66174 0.0000
0.86562 0.0000
0.97060 0.0000
0.22340 0.0000
0.33009 0.0000
0.53533 0.0000
0.56096 0.0000
0.32932 0.0000
0.66109 0.0000
0.53356 0.0000
TEMP
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
OCCUP SCAT
1.0000 O 0+
1.0000 O 0+
1.0000 B 0+
1.0000 O 0+
1.0000 B 0+
1.0000 B 0+
1.0000 O 0+
1.0000 B 0+
1.0000 O 0+
1.0000 O 0+
1.0000 B 0+
1.0000 B 0+
STRUCTURE D XTL FORMAT:
AA STACKING:
TITLE STRUCTURE D AA STACKING
DIMENSION 3
CELL
7.80068 7.76733 3.84667 90.00266 90.00831 90.08549
SYMMETRY NUMBER 1 LABEL P1
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
ATOMS
NAME
X
Y
Z
CHARGE TEMP OCCUP SCAT
7
O 0.60564
O 0.30431
B -0.00425
B 0.21629
O 0.30148
O 0.30345
B -0.00316
B 0.21739
O 0.90866
O 0.90967
B 0.75857
O 0.91167
B 0.75963
B 0.45366
B 0.45464
O 0.60759
EOF
0.30271
0.00255
0.15421
0.15530
0.30727
0.69784
0.84786
0.84884
0.00057
0.30517
0.39037
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0.61152
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0.70016
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0.00017
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0.00032
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0.00063
0.00008
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0.00032
0.00015
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0.00004
0.0000
0.0000
0.0000
0.0000
0.0000
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0.0000
0.0000
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0.0000
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0.0000
0.0000
0.0000
0.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
O 2O 2B 3B 3O 2O 2B 3B 3O 2O 2B 3O 2B 3B 0+
B 0+
O 0+
STRUCTURE D XTL FORMAT:
AB STACKING:
TITLE TITLE STRUCTURE D AB STACKING
DIMENSION 3
CELL
5.27197 5.27197 7.77641 90.00000 90.00000 85.23897
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 -1.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 -1.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT 0.0 1.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
ATOMS
NAME
X
B -1.61046
O -2.30565
B -1.84695
O -2.00000
O -2.29902
EOF
Y
0.38954
-0.30565
0.15305
0.00000
-0.29902
Z CHARGE TEMP
-0.84828 0.0000 0.0000
-0.69511 0.0000 0.0000
-0.61026 0.0000 0.0000
-0.69911 0.0000 0.0000
0.00000 0.0000 0.0000
OCCUP SCAT
1.0000 B 31.0000 O 21.0000 B 0+
1.0000 O 0+
1.0000 O 2-
STRUCTURE E XTL FORMAT:
TITLE STRUCTURE E
DIMENSION 3
CELL
7.95306 9.03262 6.89125 89.58562 89.91820 89.61959
SYMMETRY NUMBER 1 LABEL P1
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
8
ATOMS
NAME
X
O 0.60462
O 0.29116
B -0.00113
B 0.21251
O 0.31472
O 0.31735
B 0.00027
B 0.21377
O 0.92156
O 0.89554
B 0.75034
O 0.89837
B 0.75400
B 0.45914
B 0.46242
O 0.60822
O 0.60435
O 0.29283
B -0.00191
B 0.21311
O 0.31116
O 0.31629
B 0.00024
B 0.21576
O 0.92099
O 0.89820
B 0.75136
O 0.90149
B 0.75565
B 0.45779
B 0.46210
O 0.60933
EOF
Y
0.28811
-0.01822
0.11759
0.11711
0.23559
0.72988
0.84885
0.84837
-0.01743
0.23648
0.25945
0.73050
0.70335
0.25905
0.70299
0.67893
0.26465
-0.02666
0.10706
0.10704
0.22130
0.73072
0.84129
0.84128
-0.02691
0.22120
0.24833
0.73076
0.70495
0.24816
0.70472
0.68314
Z CHARGE TEMP OCCUP SCAT
-0.01217 0.0000 0.0000 1.0000 O 20.01654 0.0000 0.0000 1.0000 O 2-0.01009 0.0000 0.0000 1.0000 B 3-0.00987 0.0000 0.0000 1.0000 B 3-0.01248 0.0000 0.0000 1.0000 O 20.06843 0.0000 0.0000 1.0000 O 20.05519 0.0000 0.0000 1.0000 B 30.05506 0.0000 0.0000 1.0000 B 30.01662 0.0000 0.0000 1.0000 O 2-0.01289 0.0000 0.0000 1.0000 O 20.08720 0.0000 0.0000 1.0000 B 30.06869 0.0000 0.0000 1.0000 O 2-0.02982 0.0000 0.0000 1.0000 B 30.08745 0.0000 0.0000 1.0000 B 0+
-0.03012 0.0000 0.0000 1.0000 B 0+
0.07069 0.0000 0.0000 1.0000 O 0+
0.43698 0.0000 0.0000 1.0000 O 20.51628 0.0000 0.0000 1.0000 O 20.48370 0.0000 0.0000 1.0000 B 30.48395 0.0000 0.0000 1.0000 B 30.42976 0.0000 0.0000 1.0000 O 20.62554 0.0000 0.0000 1.0000 O 20.56155 0.0000 0.0000 1.0000 B 30.56151 0.0000 0.0000 1.0000 B 30.51585 0.0000 0.0000 1.0000 O 20.42952 0.0000 0.0000 1.0000 O 20.33558 0.0000 0.0000 1.0000 B 30.62605 0.0000 0.0000 1.0000 O 20.72201 0.0000 0.0000 1.0000 B 30.33575 0.0000 0.0000 1.0000 B 0+
0.72165 0.0000 0.0000 1.0000 B 0+
0.62227 0.0000 0.0000 1.0000 O 0+
STRUCTURE F XTL FORMAT:
TITLE BO_3D F
DIMENSION 3
CELL
10.55085 13.42893 12.14806 90.00000 96.86721 90.00000
SYMMETRY NUMBER 15 LABEL C2/C QUALIFIER B_UNIQUE
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.5000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.5000
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.5000 0.5000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.5000 0.5000 0.5000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.5000 0.5000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.5000 0.5000 0.5000
9
ATOMS
NAME
X
O 0.36070
B 0.42530
B 0.41916
O 0.36576
O 0.34342
O 0.15376
B 0.20018
B 0.30931
EOF
Y
0.52153
0.61040
0.43301
0.68668
0.35818
0.83426
0.80760
0.71417
Z CHARGE TEMP
-0.74590 0.0000 0.0000
-0.73020 0.0000 0.0000
-0.76597 0.0000 0.0000
-1.68570 0.0000 0.0000
-0.80870 0.0000 0.0000
-1.50194 0.0000 0.0000
-1.59915 0.0000 0.0000
-1.59665 0.0000 0.0000
OCCUP SCAT
1.0000 O 21.0000 B 31.0000 B 31.0000 O 0+
1.0000 O 0+
1.0000 O 21.0000 B 31.0000 B 3-
STRUCTURE G XTL FORMAT:
TITLE BO_3D G
DIMENSION 3
CELL
9.41385 14.77678 9.11078 90.00000 112.70772 90.00000
SYMMETRY NUMBER 15 LABEL C2/C QUALIFIER B_UNIQUE
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.5000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.0000 0.0000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.5000
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.5000 0.5000 0.0000
SYM MAT -1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -1.0 0.5000 0.5000 0.5000
SYM MAT -1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 -1.0 0.5000 0.5000 0.0000
SYM MAT 1.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 1.0 0.5000 0.5000 0.5000
ATOMS
NAME
X
O 1.34154
B 1.40446
B 1.41856
O 2.31238
O 1.35761
O 1.92228
B 2.07404
B 2.16254
EOF
Y
-0.80652
-0.88685
-0.72636
-0.96118
-0.65229
-1.08894
-1.07934
-0.97805
Z CHARGE TEMP
0.75666 0.0000 0.0000
0.73527 0.0000 0.0000
0.76997 0.0000 0.0000
1.69286 0.0000 0.0000
0.81274 0.0000 0.0000
1.49745 0.0000 0.0000
1.59891 0.0000 0.0000
1.60262 0.0000 0.0000
OCCUP SCAT
1.0000 O 21.0000 B 31.0000 B 31.0000 O 0+
1.0000 O 0+
1.0000 O 21.0000 B 31.0000 B 3-
STRUCTURE H XTL FORMAT:
TITLE STRUCTURE H
DIMENSION 3
CELL
2.42504 3.95632 6.02653 90.00224 90.00017 89.98278
SYMMETRY NUMBER 1 LABEL P1
SYM MAT 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 0.0000 0.0000 0.0000
ATOMS
NAME
X
Y
Z
CHARGE TEMP OCCUP SCAT
10
O 0.00005
B 0.00004
O -0.00004
B -0.00003
O 0.49996
B 0.49997
O 0.50005
B 0.50004
EOF
0.24293
0.93588
0.75707
0.06412
0.25706
0.56414
0.74294
0.43586
0.19857
0.36319
0.80143
0.63681
0.69862
0.86322
0.30138
0.13678
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
0.0000
11
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
1.0000
O 3B 0+
O 3B 0+
O 3B 0+
O 3B 0+