Pymatgen

【入力】 

import pymatgen as mg

atm=mg.Element("Ti")

print(atm.long_name)
print("atomic number:",atm.number)
print("mass:", atm.atomic_mass)
print("valence number",atm.oxidation_states)
print("Pauling electronegativity",atm.X)
print("Electronic structure:",atm.electronic_structure)
print("Atomic orbitals:",atm.atomic_orbitals)
print("Melting Point:",atm.melting_point)
print("Boiling Point",atm.boiling_point)
print(atm.liquid_range)
print("Ave.cationic radius",atm.average_cationic_radius)
print("Ave.anionic radius",atm.average_anionic_radius)

【出力】 

Titanium
atomic number: 22
mass: 47.867 amu
valence number (-1, 2, 3, 4)
Pauling electronegativity 1.54
Electronic structure: [Ar].3d<sup>2</sup>.4s<sup>2</sup>
Atomic orbitals: {'1s': -177.276643, '2p': -16.285339, '2s': -19.457901, '3d': -0.17001, '3p': -1.422947, '3s': -2.258007, '4s': -0.167106}
Melting Point: 1941.0 K
Boiling Point 3560.0 K
1619.0 K
Ave.cationic radius 0.8516666666666667 ang
Ave.anionic radius 0.0 ang

Process finished with exit code 0