Tl_00

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : spd (Mulliken dipole)
• Autor : Daniel.G.Trabada
• method : charge_Tls200800p100800d000450 automatic generation
• cristal = fcc
• E_min = -56.6
• a_min = 4.996 angs
• Bulk modulus = 29 GPa
• read more