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Mohamed, Fawzi Roberto (fawzi) authoredMohamed, Fawzi Roberto (fawzi) authored
ok.struct 6.86 KiB
graphene
H LATTICE,NONEQUIV.ATOMS: 13 187 P-6m2
RELA
23.239030 23.239030 37.794538 90.000000 90.000000120.000000
ATOM -1: X=0.59987104 Y=0.40012896 Z=0.00000000
MULT= 3 ISPLIT= 8
-1: X=0.59987104 Y=0.19974208 Z=0.00000000
-1: X=0.80025792 Y=0.40012896 Z=0.00000000
C 1 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000
0.0000000 0.5000000-0.8660254
-1.0000000 0.0000000 0.0000000
ATOM -2: X=0.86544201 Y=0.33289950 Z=0.00000000
MULT= 6 ISPLIT= 8
-2: X=0.66710050 Y=0.53254251 Z=0.00000000
-2: X=0.46745749 Y=0.13455799 Z=0.00000000
-2: X=0.66710050 Y=0.13455799 Z=0.00000000
-2: X=0.46745749 Y=0.33289950 Z=0.00000000
-2: X=0.86544201 Y=0.53254251 Z=0.00000000
C 2 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00020325 Y=0.40034148 Z=0.00000000
MULT= 6 ISPLIT= 8
-3: X=0.59965852 Y=0.59986177 Z=0.00000000
-3: X=0.40013823 Y=0.99979675 Z=0.00000000
-3: X=0.59965852 Y=0.99979675 Z=0.00000000
-3: X=0.40013823 Y=0.40034148 Z=0.00000000
-3: X=0.00020325 Y=0.59986177 Z=0.00000000
C 3 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.06654808 Y=0.33316015 Z=0.00000000
MULT= 6 ISPLIT= 8
-4: X=0.66683985 Y=0.73338793 Z=0.00000000
-4: X=0.26661207 Y=0.93345192 Z=0.00000000
-4: X=0.66683985 Y=0.93345192 Z=0.00000000
-4: X=0.26661207 Y=0.33316015 Z=0.00000000
-4: X=0.06654808 Y=0.73338793 Z=0.00000000
C 4 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.20002391 Y=0.40004782 Z=0.00000000
MULT= 3 ISPLIT= 8
-5: X=0.59995218 Y=0.79997609 Z=0.00000000
-5: X=0.20002391 Y=0.79997609 Z=0.00000000
C 5 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000
0.0000000-0.5000000 0.8660254
1.0000000 0.0000000 0.0000000
ATOM -6: X=0.80016271 Y=0.60032543 Z=0.00000000
MULT= 3 ISPLIT= 8
-6: X=0.39967457 Y=0.19983728 Z=0.00000000
-6: X=0.80016272 Y=0.19983729 Z=0.00000000
C 6 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000
0.0000000-0.5000000 0.8660254
1.0000000 0.0000000 0.0000000
ATOM -7: X=0.06661061 Y=0.53330531 Z=0.00000000
MULT= 3 ISPLIT= 8
-7: X=0.46669469 Y=0.53330530 Z=0.00000000
-7: X=0.46669470 Y=0.93338939 Z=0.00000000
C 7 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -8: X=0.86659078 Y=0.73318156 Z=0.00000000 MULT= 3 ISPLIT= 8
-8: X=0.26681844 Y=0.13340922 Z=0.00000000
-8: X=0.86659078 Y=0.13340922 Z=0.00000000
C 8 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000
0.0000000-0.5000000 0.8660254
1.0000000 0.0000000 0.0000000
ATOM -9: X=0.20003553 Y=0.60001777 Z=0.00000000
MULT= 3 ISPLIT= 8
-9: X=0.39998223 Y=0.60001776 Z=0.00000000
-9: X=0.39998224 Y=0.79996447 Z=0.00000000
C 9 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -10: X=0.26666892 Y=0.53333785 Z=0.00000000
MULT= 3 ISPLIT= 8
-10: X=0.46666215 Y=0.73333107 Z=0.00000000
-10: X=0.26666893 Y=0.73333108 Z=0.00000000
C 10 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000
0.0000000-0.5000000 0.8660254
1.0000000 0.0000000 0.0000000
ATOM -11: X=0.86666941 Y=0.93333471 Z=0.00000000
MULT= 3 ISPLIT= 8
-11: X=0.06666529 Y=0.93333470 Z=0.00000000
-11: X=0.06666530 Y=0.13333059 Z=0.00000000
C 11 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -12: X=0.79998126 Y=0.80006772 Z=0.00000000
MULT= 6 ISPLIT= 8
-12: X=0.19993228 Y=0.99991354 Z=0.00000000
-12: X=0.00008646 Y=0.20001874 Z=0.00000000
-12: X=0.19993228 Y=0.20001874 Z=0.00000000
-12: X=0.00008646 Y=0.80006772 Z=0.00000000
-12: X=0.79998126 Y=0.99991354 Z=0.00000000
C 12 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
C 13 NPT= 781 R0=0.00010000 RMT= 1.32 Z: 6.
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
2
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
4
0-1 0 0.00000000
1-1 0 0.00000000
0 0-1 0.00000000
5
-1 1 0 0.00000000-1 0 0 0.00000000
0 0-1 0.00000000
6
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
7
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
8
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
9
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
10
-1 1 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
11
1 0 0 0.00000000
1-1 0 0.00000000
0 0-1 0.00000000
12