[docs]def system_pair_bond_lengths(Zs, length_scales):
# shortest bond in this composition
shortest_bond = min([length_scales[str(Z)]["min_bond_len"][0] for Z in Zs])
# longest bond in this composition
longest_bond = max([length_scales[str(Z)]["bond_len"][0] for Z in Zs])
return shortest_bond, longest_bond
[docs]def round_sigfigs(v, n_sig_figs):
# https://stackoverflow.com/questions/3410976/how-to-round-a-number-to-significant-figures-in-python
return '{:g}'.format(float('{:.{p}g}'.format(v, p=n_sig_figs)))
uni_length_scales = {"1": {"bond_len": [1.2, "NB VASP auto_length_scale"],
"min_bond_len": [0.75, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [3.4, "NB VASP auto_length_scale"]},
"11": {"bond_len": [3.7, "NB VASP auto_length_scale"],
"min_bond_len": [2.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [35, "NB VASP auto_length_scale"]},
"12": {"bond_len": [3.2, "NB VASP auto_length_scale"],
"min_bond_len": [2.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [23, "NB VASP auto_length_scale"]},
"13": {"bond_len": [2.9, "NB VASP auto_length_scale"],
"min_bond_len": [2.5, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [17, "NB VASP auto_length_scale"]},
"14": {"bond_len": [2.4, "NB VASP auto_length_scale"],
"min_bond_len": [2.3, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [20, "NB VASP auto_length_scale"]},
"15": {"bond_len": [2.5, "NB VASP auto_length_scale"],
"min_bond_len": [1.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [15, "NB VASP auto_length_scale"]},
"16": {"bond_len": [2.3, "NB VASP auto_length_scale"],
"min_bond_len": [1.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [17, "NB VASP auto_length_scale"]},
"17": {"bond_len": [2.6, "NB VASP auto_length_scale"],
"min_bond_len": [2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [36, "NB VASP auto_length_scale"]},
"19": {"bond_len": [4.6, "NB VASP auto_length_scale"],
"min_bond_len": [3.5, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [71, "NB VASP auto_length_scale"]},
"20": {"bond_len": [3.8, "NB VASP auto_length_scale"],
"min_bond_len": [3, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [41, "NB VASP auto_length_scale"]},
"21": {"bond_len": [3.2, "NB VASP auto_length_scale"],
"min_bond_len": [2.6, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [22, "NB VASP auto_length_scale"]},
"22": {"bond_len": [2.9, "NB VASP auto_length_scale"],
"min_bond_len": [2.4, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [17, "NB VASP auto_length_scale"]},
"23": {"bond_len": [2.6, "NB VASP auto_length_scale"],
"min_bond_len": [1.8, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [13, "NB VASP auto_length_scale"]},
"24": {"bond_len": [2.5, "NB VASP auto_length_scale"],
"min_bond_len": [1.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [12, "NB VASP auto_length_scale"]},
"26": {"bond_len": [2.5, "NB VASP auto_length_scale"],
"min_bond_len": [1.8, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [11, "NB VASP auto_length_scale"]},
"27": {"bond_len": [2.5, "NB VASP auto_length_scale"],
"min_bond_len": [2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [11, "NB VASP auto_length_scale"]},
"28": {"bond_len": [2.5, "NB VASP auto_length_scale"],
"min_bond_len": [2.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [11, "NB VASP auto_length_scale"]},
"29": {"bond_len": [2.6, "NB VASP auto_length_scale"],
"min_bond_len": [2.2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [12, "NB VASP auto_length_scale"]},
"3": {"bond_len": [3, "NB VASP auto_length_scale"],
"min_bond_len": [2.4, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [20, "NB VASP auto_length_scale"]},
"30": {"bond_len": [2.8, "NB VASP auto_length_scale"],
"min_bond_len": [2.5, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [15, "NB VASP auto_length_scale"]},
"31": {"bond_len": [3, "NB VASP auto_length_scale"],
"min_bond_len": [2.5, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [19, "NB VASP auto_length_scale"]},
"32": {"bond_len": [2.5, "NB VASP auto_length_scale"],
"min_bond_len": [2.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [24, "NB VASP auto_length_scale"]},
"33": {"bond_len": [2.7, "NB VASP auto_length_scale"],
"min_bond_len": [2.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [20, "NB VASP auto_length_scale"]},
"34": {"bond_len": [2.8, "NB VASP auto_length_scale"],
"min_bond_len": [2.2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [22, "NB VASP auto_length_scale"]},
"35": {"bond_len": [2.8, "NB VASP auto_length_scale"],
"min_bond_len": [2.3, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [29, "NB VASP auto_length_scale"]},
"37": {"bond_len": [4.7, "NB VASP auto_length_scale"],
"min_bond_len": [3.7, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [81, "NB VASP auto_length_scale"]},
"38": {"bond_len": [4.2, "NB VASP auto_length_scale"],
"min_bond_len": [3.8, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [54, "NB VASP auto_length_scale"]},
"39": {"bond_len": [3.6, "NB VASP auto_length_scale"],
"min_bond_len": [2.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [33, "NB VASP auto_length_scale"]},
"4": {"bond_len": [2.2, "NB VASP auto_length_scale"],
"min_bond_len": [2.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [7.9, "NB VASP auto_length_scale"]},
"40": {"bond_len": [3.2, "NB VASP auto_length_scale"],
"min_bond_len": [2.3, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [23, "NB VASP auto_length_scale"]},
"41": {"bond_len": [2.9, "NB VASP auto_length_scale"],
"min_bond_len": [2.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [18, "NB VASP auto_length_scale"]},
"42": {"bond_len": [2.7, "NB VASP auto_length_scale"],
"min_bond_len": [2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [16, "NB VASP auto_length_scale"]},
"43": {"bond_len": [2.7, "NB VASP auto_length_scale"],
"min_bond_len": [2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [14, "NB VASP auto_length_scale"]},
"44": {"bond_len": [2.7, "NB VASP auto_length_scale"],
"min_bond_len": [2.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [14, "NB VASP auto_length_scale"]},
"45": {"bond_len": [2.7, "NB VASP auto_length_scale"],
"min_bond_len": [2.2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [14, "NB VASP auto_length_scale"]},
"46": {"bond_len": [2.8, "NB VASP auto_length_scale"],
"min_bond_len": [2.4, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [15, "NB VASP auto_length_scale"]},
"47": {"bond_len": [2.9, "NB VASP auto_length_scale"],
"min_bond_len": [2.6, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [18, "NB VASP auto_length_scale"]},
"48": {"bond_len": [3.2, "NB VASP auto_length_scale"],
"min_bond_len": [2.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [23, "NB VASP auto_length_scale"]},
"49": {"bond_len": [3.4, "NB VASP auto_length_scale"],
"min_bond_len": [2.8, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [27, "NB VASP auto_length_scale"]},
"5": {"bond_len": [1.8, "NB VASP auto_length_scale"],
"min_bond_len": [1.6, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [8.3, "NB VASP auto_length_scale"]},
"50": {"bond_len": [2.9, "NB VASP auto_length_scale"],
"min_bond_len": [2.6, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [36, "NB VASP auto_length_scale"]},
"51": {"bond_len": [3.1, "NB VASP auto_length_scale"],
"min_bond_len": [2.5, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [29, "NB VASP auto_length_scale"]},
"52": {"bond_len": [3.2, "NB VASP auto_length_scale"],
"min_bond_len": [2.6, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [32, "NB VASP auto_length_scale"]},
"53": {"bond_len": [3.2, "NB VASP auto_length_scale"],
"min_bond_len": [2.7, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [39, "NB VASP auto_length_scale"]},
"56": {"bond_len": [4.3, "NB VASP auto_length_scale"],
"min_bond_len": [3.5, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [59, "NB VASP auto_length_scale"]},
"57": {"bond_len": [3.7, "NB VASP auto_length_scale"],
"min_bond_len": [2.6, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [36, "NB VASP auto_length_scale"]},
"58": {"bond_len": [3.4, "NB VASP auto_length_scale"],
"min_bond_len": [2.6, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [27, "NB VASP auto_length_scale"]},
"59": {"bond_len": [3.7, "NB VASP auto_length_scale"],
"min_bond_len": [2.8, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [36, "NB VASP auto_length_scale"]},
"6": {"bond_len": [1.4, "NB VASP auto_length_scale"],
"min_bond_len": [1.3, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [5.7, "NB VASP auto_length_scale"]},
"60": {"bond_len": [3.7, "NB VASP auto_length_scale"],
"min_bond_len": [2.6, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [35, "NB VASP auto_length_scale"]},
"61": {"bond_len": [3.6, "NB VASP auto_length_scale"],
"min_bond_len": [2.7, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [34, "NB VASP auto_length_scale"]},
"62": {"bond_len": [3.6, "NB VASP auto_length_scale"],
"min_bond_len": [2.7, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [33, "NB VASP auto_length_scale"]},
"64": {"bond_len": [3.6, "NB VASP auto_length_scale"],
"min_bond_len": [2.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [33, "NB VASP auto_length_scale"]},
"65": {"bond_len": [3.6, "NB VASP auto_length_scale"],
"min_bond_len": [2.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [32, "NB VASP auto_length_scale"]},
"66": {"bond_len": [3.5, "NB VASP auto_length_scale"],
"min_bond_len": [3.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [31, "NB VASP auto_length_scale"]},
"69": {"bond_len": [3.5, "NB VASP auto_length_scale"],
"min_bond_len": [3.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [30, "NB VASP auto_length_scale"]},
"7": {"bond_len": [1.6, "NB VASP auto_length_scale"],
"min_bond_len": [1.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [9.2, "NB VASP auto_length_scale"]},
"70": {"bond_len": [3.8, "NB VASP auto_length_scale"],
"min_bond_len": [3.3, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [39, "NB VASP auto_length_scale"]},
"72": {"bond_len": [3.2, "NB VASP auto_length_scale"],
"min_bond_len": [2.6, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [22, "NB VASP auto_length_scale"]},
"73": {"bond_len": [2.9, "NB VASP auto_length_scale"],
"min_bond_len": [2.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [18, "NB VASP auto_length_scale"]},
"74": {"bond_len": [2.8, "NB VASP auto_length_scale"],
"min_bond_len": [2.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [16, "NB VASP auto_length_scale"]},
"75": {"bond_len": [2.8, "NB VASP auto_length_scale"],
"min_bond_len": [2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [15, "NB VASP auto_length_scale"]},
"76": {"bond_len": [2.7, "NB VASP auto_length_scale"],
"min_bond_len": [2.1, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [14, "NB VASP auto_length_scale"]},
"77": {"bond_len": [2.7, "NB VASP auto_length_scale"],
"min_bond_len": [2.2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [15, "NB VASP auto_length_scale"]},
"78": {"bond_len": [2.8, "NB VASP auto_length_scale"],
"min_bond_len": [2.3, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [16, "NB VASP auto_length_scale"]},
"79": {"bond_len": [2.9, "NB VASP auto_length_scale"],
"min_bond_len": [2.5, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [18, "NB VASP auto_length_scale"]},
"8": {"bond_len": [1.7, "NB VASP auto_length_scale"],
"min_bond_len": [1.2, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [11, "NB VASP auto_length_scale"]},
"80": {"bond_len": [3.3, "NB VASP auto_length_scale"],
"min_bond_len": [3, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [28, "NB VASP auto_length_scale"]},
"81": {"bond_len": [3.4, "NB VASP auto_length_scale"],
"min_bond_len": [2.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [31, "NB VASP auto_length_scale"]},
"82": {"bond_len": [3.5, "NB VASP auto_length_scale"],
"min_bond_len": [2.9, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [31, "NB VASP auto_length_scale"]},
"83": {"bond_len": [3.3, "NB VASP auto_length_scale"],
"min_bond_len": [2.7, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [34, "NB VASP auto_length_scale"]},
"84": {"bond_len": [3.3, "NB VASP auto_length_scale"],
"min_bond_len": [2.8, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [36, "NB VASP auto_length_scale"]},
"89": {"bond_len": [4, "NB VASP auto_length_scale"],
"min_bond_len": [3.5, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [46, "NB VASP auto_length_scale"]},
"9": {"bond_len": [2.1, "NB VASP auto_length_scale"],
"min_bond_len": [1.4, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [15, "NB VASP auto_length_scale"]},
"90": {"bond_len": [3.6, "NB VASP auto_length_scale"],
"min_bond_len": [2.7, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [32, "NB VASP auto_length_scale"]},
"91": {"bond_len": [3.3, "NB VASP auto_length_scale"],
"min_bond_len": [2.4, "NB VASP auto_length_scale"],
"other links": {},
"vol_per_atom": [25, "NB VASP auto_length_scale"]}}