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12 lines
811 B
Plaintext
12 lines
811 B
Plaintext
Hartwigsen-Goedecker-Hutter psp for Mo, from PRB58, 3641 (1998)
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42 14 010605 zatom,zion,pspdat
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3 1 2 0 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.430000 16.237452 1.496536 0.000000 0.000000 rloc, c1, c2, c3, c4
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0.376255 3.362426 -5.289276 0.000000 rs, h11s, h22s, h33s
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0.361734 -0.379571 -4.067713 0.000000 rp, h11p, h22p, h33p
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0.378681 -0.124561 0.000000 k11p, k22p, k33p
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0.525828 -1.543211 1.074388 0.000000 rd, h11d, h22d, h33d
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0.014460 -0.014769 0.000000 k11d, k22d, k33d
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0.000000 0.000000 0.000000 0.000000 rf, h11f, h22f, h33f
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0.000000 0.000000 0.000000 k11f, k22f, k33f
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