Sr_00

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : sp (Mulliken dipole)
• Autor : Daniel.G.Trabada
• method : charge_Srs050625p000425 automatic generation
• cristal = fcc
• E_min = -13.61
• a_min = 6.035 angs
• Bulk modulus = 12 GPa
• read more

Sr_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd
• Autor : D. G. Trabada
• method : charge ns_0.00_rs_7.00_np_0.00_rp_7.00_nd_0.00_rd_7.00
• E_min = -18.50038 eV
• a_min = 5.40880 angs
• Bulk modulus = 17.21293 GPa
• read more