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dft_tools/test/SrVO3.struct

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Title
P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
MODE OF CALC=RELA unit=bohr
7.260500 7.260500 7.260500 90.000000 90.000000 90.000000
ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Sr NPT= 781 R0=0.00001000 RMT= 2.50000 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=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
V NPT= 781 R0=0.00005000 RMT= 1.91 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 3 ISPLIT=-2
-3: X=0.00000000 Y=0.50000000 Z=0.00000000
-3: X=0.00000000 Y=0.00000000 Z=0.50000000
O NPT= 781 R0=0.00010000 RMT= 1.70 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
48 NUMBER OF SYMMETRY OPERATIONS
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0-1 0 0.00000000
0 0-1 0.00000000
1
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0-1 0 0.00000000
0 0 1 0.00000000
2
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0-1 0 0.00000000
3
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4
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0 1 0 0.00000000
5
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0 1 0 0.00000000
6
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0 0-1 0.00000000
7
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8
0-1 0 0.00000000
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0 0-1 0.00000000
9
0-1 0 0.00000000
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0 0 1 0.00000000
10
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
11
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
12
0 0-1 0.00000000
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0 1 0 0.00000000
13
0 0 1 0.00000000
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0 1 0 0.00000000
14
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
15
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
16
0-1 0 0.00000000
0 0-1 0.00000000
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17
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
18
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
19
0 0 1 0.00000000
0-1 0 0.00000000
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20
0 0-1 0.00000000
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-1 0 0 0.00000000
21
0 0 1 0.00000000
0 1 0 0.00000000
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22
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
23
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
24
0-1 0 0.00000000
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25
0-1 0 0.00000000
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26
0 0-1 0.00000000
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1 0 0 0.00000000
27
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
28
0 0-1 0.00000000
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1 0 0 0.00000000
29
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
30
0 1 0 0.00000000
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1 0 0 0.00000000
31
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
32
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
33
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
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0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
35
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
36
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
37
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
38
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
39
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
40
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
41
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
42
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
43
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
44
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
45
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
46
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
47
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48