# elt lat z ielement atwt # alpha b0 b1 b2 b3 alat esub asub # t0 t1 t2 t3 rozero ibar 'Pd' 'fcc' 12 1 106.420 6.4264647750 5.15 2.20 6.00 2.20 3.8890872965 3.91 0.94 1 4.50 1.47 4.85 1.00 3 'Ti' 'hcp' 12 1 47.880 4.7194566335 2.70 1.00 3.00 1.00 2.9200000000 4.87 0.66 1 6.80 -2.00 -12.00 1.00 3