phonopy/example/NaCl-wien2k-P1/NaCl.struct

54 lines
2.5 KiB
Plaintext

Title
P LATTICE,NONEQUIV.ATOMS: 8
MODE OF CALC=RELA
10.753111 10.753111 10.753111 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0
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=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0
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=0.50000000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0
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=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Na NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Cl NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 17.0
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