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64 lines (56 loc) · 2.25 KB
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#Ti2C (166), example of crystal structure file
rprimd
16.233165566 -0.237730033976 -0.462070822034
-0.237730033976 16.233165566 -0.462070822034
0 0 16.2414804132
natom 48
xred
0.99544141045 0.99544141045 0.99544141045
0.75455858956 0.75455858956 0.0045585895501
0.74544141045 0.99544141045 0.24544141045
0.50455858956 0.75455858956 0.25455858955
0.49544141045 0.99544141045 0.49544141045
0.25455858956 0.75455858956 0.50455858955
0.24544141045 0.99544141045 0.74544141045
0.00455858955995 0.75455858956 0.75455858955
0.99544141045 0.74544141045 0.24544141045
0.75455858956 0.50455858956 0.25455858955
0.750000000005 0.750000000005 0.25
0.74544141045 0.74544141045 0.49544141045
0.50455858956 0.50455858956 0.50455858955
0.500000000005 0.750000000005 0.5
0.49544141045 0.74544141045 0.74544141045
0.25455858956 0.50455858956 0.75455858955
0.250000000005 0.750000000005 0.75
0.24544141045 0.74544141045 0.99544141045
0.99544141045 0.49544141045 0.49544141045
0.75455858956 0.25455858956 0.50455858955
0.750000000005 0.500000000005 0.5
0.74544141045 0.49544141045 0.74544141045
0.50455858956 0.25455858956 0.75455858955
0.500000000005 0.500000000005 0.75
0.49544141045 0.49544141045 0.99544141045
0.99544141045 0.24544141045 0.74544141045
0.75455858956 0.00455858955995 0.75455858955
0.750000000005 0.250000000005 0.75
0.74544141045 0.24544141045 0.99544141045
0.00455858955995 0.50455858956 0.0045585895501
5.00002541496e-12 0.750000000005 4.37486434538e-16
0.25455858956 0.25455858956 0.0045585895501
0.250000000005 0.500000000005 2.18743217269e-16
0.24544141045 0.49544141045 0.24544141045
0.00455858955995 0.25455858956 0.25455858955
5.00001088161e-12 0.500000000005 0.25
0.50455858956 0.00455858955995 0.0045585895501
0.500000000005 0.250000000005 1.09371608634e-16
0.49544141045 0.24544141045 0.24544141045
0.25455858956 0.00455858955995 0.25455858955
0.250000000005 0.250000000005 0.25
0.24544141045 0.24544141045 0.49544141045
0.00455858955995 0.00455858955995 0.50455858955
4.99999763061e-12 0.250000000005 0.5
0.750000000005 4.99999834683e-12 1.8693505263e-18
0.500000000005 4.99998979596e-12 0.25
0.250000000005 4.99997910738e-12 0.5
5.00003803423e-12 4.99997020781e-12 0.75
typat 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 0 1 1 0 1 0 1 1 0 1 1 0 0 0 0 0