Mg_00

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : sp (Mulliken dipole)
• Autor : Daniel.G.Trabada
• method : charge_Mgs190660p000450 automatic generation
• cristal = fcc
• E_min = -22.62
• a_min = 4.529 angs
• Bulk modulus = 37 GPa
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Mg_01

• Functional : LDA Ceperley/Alder Perdew/Zunger (1980)
• orbitals : spd
• Autor : JI Mendieta-Moreno
• method : mix 0.0

Mg_02

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : spd
• Autor : JI Mendieta-Moreno
• method : mix 0.0