B_00

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : spd (Weighted Löwdin)
• Autor : Daniel.G.Trabada
• method : charge_Bs200400p050400d000400Id150075000 automatic generation
• cristal = fcc
• E_min = -74.48
• a_min = 2.866 angs
• Bulk modulus = 265 GPa
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B_01

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : sp
• Autor : Daniel.G.Trabada
• method : charge ns_1.00_rs_5.00_np_2.00_rp_6.00
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B_02

• Functional : GGA X Becke C Lee/Yang/Parr
• orbitals : sp
• Autor : Daniel.G.Trabada
• method : charge ns_0.00_rs_6.00_np_0.00_rp_6.00
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