[Wien] The coordinations of Oxygen in SrMnO3(P63/mmc)
Khuong P. Ong
ongpk at ihpc.a-star.edu.sg
Thu Nov 24 10:03:09 CET 2005
Dear Wu Xian,
I have no problem to generate the SrMnO3 crystal structure.
As Prof. Blaha mentioned O2 stay at '6h' position which you can do
it for yourself.
(x,2x,1/4) (-2x,-x,1/4) (x,-x,1/4) (-x,-2x,3/4)
(2x,x,3/4) (-x,x,3/4)
Please look at
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=194 for help.
Here is one case.struct for you.
Good luck.
Khuong
SrMnO3
H LATTICE,NONEQUIV.ATOMS: 5194_P63/mmc
MODE OF CALC=RELA unit=bohr
10.170132 10.170132 17.009621 90.000000
90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 4
-1: X=0.00000000 Y=0.00000000 Z=0.50000000
Sr1 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 38.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333333 Z=0.75000000
Sr2 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 38.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.33333333 Y=0.66666667 Z=0.61385572
MULT= 4 ISPLIT= 4
-3: X=0.66666667 Y=0.33333333 Z=0.38614428
-3: X=0.66666666 Y=0.33333333 Z=0.11385572
-3: X=0.33333334 Y=0.66666667 Z=0.88614428
Mn NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 25.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 6 ISPLIT= 8
-4: X=0.50000000 Y=0.50000000 Z=0.50000000
-4: X=0.00000000 Y=0.50000000 Z=0.50000000
-4: X=0.00000000 Y=0.50000000 Z=0.00000000
-4: X=0.50000000 Y=0.00000000 Z=0.50000000
-4: X=0.50000000 Y=0.50000000 Z=0.00000000
O NPT= 0 R0=0.00010000 RMT= 1.6000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -5: X=0.82010000 Y=0.64020000 Z=0.25000000
MULT= 6 ISPLIT= 8
-5: X=0.17990000 Y=0.35980000 Z=0.75000000
-5: X=0.17990000 Y=0.82010000 Z=0.75000000
-5: X=0.82010000 Y=0.17990000 Z=0.25000000
-5: X=0.64020000 Y=0.82010000 Z=0.75000000
-5: X=0.35980000 Y=0.17990000 Z=0.25000000
O NPT= 781 R0=0.00050000 RMT= 1.6000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000
0.0000000-0.5000000 0.8660254
1.0000000 0.0000000 0.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
1
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
3
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
4
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
5
0 1 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
6
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
7
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
8
1-1 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
9
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
10
1-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
11
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
12
0 1 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
13
0-1 0 0.0000000
1-1 0 0.0000000
0 0-1 0.5000000
14
-1 1 0 0.0000000
0 1 0 0.0000000
0 0-1 0.5000000
15
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
16
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
17
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.5000000
18
1-1 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
19
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.5000000
20
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.5000000
21
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
22
1-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
23
1 0 0 0.0000000
1-1 0 0.0000000
0 0-1 0.5000000
24
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