#elt lat z iel atwt # alpha b0 b1 b2 b3 alat esub asub # t0 t1 t2 t3 rhozero ibar 'Pt' 'fcc' 12 1 195.0800 6.4956062544 4.920 2.200 6.000 2.200 3.9173715678 5.770 0.900 1.00 3.940 -2.200 3.840 1.000 3 'Pd' 'fcc' 12 1 106.4200 6.4264647750 5.150 2.200 6.000 2.200 3.8890872965 3.910 0.940 1.00 4.500 1.470 4.850 1.000 3 'C' 'dia' 4 1 12.0110 4.3651999166 4.250 2.800 2.000 5.000 3.5564776582 7.370 1.180 1.00 3.200 1.440 -4.480 6.000 3