3
0
mirror of https://github.com/triqs/dft_tools synced 2024-10-31 11:13:46 +01:00
dft_tools/doc/tutorials/images_scripts/Sr2MgOsO6_noSOC.struct
2020-03-30 15:46:54 +02:00

41 lines
2.1 KiB
Plaintext

Sr2MgOsO6
B 5 87
RELA
10.507954 10.507954 14.968880 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.50000000 Z=0.75000000
MULT= 2 ISPLIT=-2
-1: X=0.50000000 Y=0.00000000 Z=0.75000000
Sr 2+ NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
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
Os 6+ NPT= 781 R0=.000005000 RMT= 1.94 Z: 76.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Mg 2+ NPT= 781 R0=.000100000 RMT= 1.89 Z: 12.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.74270000 Y=0.21790000 Z=0.00000000
MULT= 4 ISPLIT= 8
-4: X=0.25730000 Y=0.78210000 Z=0.00000000
-4: X=0.21790000 Y=0.25730000 Z=0.00000000
-4: X=0.78210000 Y=0.74270000 Z=0.00000000
O 2- NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.75390000
MULT= 2 ISPLIT=-2
-5: X=0.00000000 Y=0.00000000 Z=0.24610000
O 2- NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS