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composition.py
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composition.py
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# -*- coding: utf-8 -*-
"""
**Code adopted from code in pymatgen library
"""
import collections
import re
import pandas as pd
import numpy as np
import matplotlib.pyplot
# **
def get_sym_dict(f, factor):
sym_dict = collections.defaultdict(float)
for m in re.finditer(r"([A-Z][a-z]*)\s*([-*\.\d]*)", f):
el = m.group(1)
amt = 1
if m.group(2).strip() != "":
amt = float(m.group(2))
sym_dict[el] += amt * factor
f = f.replace(m.group(), "", 1)
if f.strip():
raise CompositionError("{} is an invalid formula!".format(f))
return sym_dict
# **
def parse_formula(formula):
"""
Args:
formula (str): A string formula, e.g. Fe2O3, Li3Fe2(PO4)3
Returns:
Composition with that formula.
Notes:
In the case of Metallofullerene formula (e.g. Y3N@C80),
the @ mark will be dropped and passed to parser.
"""
# for Metallofullerene like "Y3N@C80"
formula = formula.replace("@", "")
m = re.search(r"\(([^\(\)]+)\)\s*([\.\d]*)", formula)
if m:
factor = 1
if m.group(2) != "":
factor = float(m.group(2))
unit_sym_dict = get_sym_dict(m.group(1), factor)
expanded_sym = "".join(["{}{}".format(el, amt)
for el, amt in unit_sym_dict.items()])
expanded_formula = formula.replace(m.group(), expanded_sym)
return parse_formula(expanded_formula)
return get_sym_dict(formula, 1)
# **
class CompositionError(Exception):
"""Exception class for composition errors"""
pass
# **
def _fractional_composition(formula):
elmap = parse_formula(formula)
elamt = {}
natoms = 0
for k, v in elmap.items():
if abs(v) >= 0.05:
elamt[k] = v
natoms += abs(v)
comp_frac = {}
for key in elamt:
comp_frac[key] = elamt[key] / natoms
return comp_frac
# **
def _element_composition(formula):
elmap = parse_formula(formula)
elamt = {}
natoms = 0
errors = []
for k, v in elmap.items():
if abs(v) >= 0.05:
elamt[k] = v
natoms += abs(v)
return elamt
def _assign_features(formula, elem_props):
try:
fractional_composition = _fractional_composition(formula)
element_composition = _element_composition(formula)
avg_feature = np.zeros(len(elem_props.iloc[0]))
sum_feature = np.zeros(len(elem_props.iloc[0]))
for key in fractional_composition:
try:
avg_feature += elem_props.loc[key].values * fractional_composition[key]
sum_feature += elem_props.loc[key].values * element_composition[key]
except:
print('The element:', key, 'from formula', formula,'is not currently supported in our database')
return np.array([np.nan]*len(elem_props.iloc[0])*4)
var_feature = elem_props.loc[list(fractional_composition.keys())].var()
range_feature = elem_props.loc[list(fractional_composition.keys())].max()-elem_props.loc[list(fractional_composition.keys())].min()
features = pd.DataFrame(np.concatenate([avg_feature, sum_feature, np.array(var_feature), np.array(range_feature)]))
features = np.concatenate([avg_feature, sum_feature, np.array(var_feature), np.array(range_feature)])
return features.transpose()
except:
print('There was an error with the formula: "'+ formula + '", please check the formatting')
return np.array([np.nan]*len(elem_props.iloc[0])*4)
def generate_features(df, reset_index=True):
'''
Parameters
----------
df: Pandas.DataFrame()
Two column dataframe of form:
df.columns.values = array(['formula', 'target'], dtype=object)
Return
----------
X: pd.DataFrame()
Feature Matrix with NaN values filled using the median feature value for dataset
y: pd.Series()
Target values
'''
# elem_props = pd.read_excel('data/element_properties.xlsx')
# elem_props.index = elem_props['element'].values
# elem_props.drop(['element'], inplace=True, axis=1)
# # print(elem_props.head())
# # elem_props = pd.read_json('element_chem.json').T
column_names = np.concatenate(['avg_'+elem_props.columns.values, 'sum_'+elem_props.columns.values, 'var_'+elem_props.columns.values, 'range_'+elem_props.columns.values])
# make empty list where we will store the feature vectors
features = []
# make empty list where we will store the property value
targets = []
# store formula
formulae = []
# add the values to the list using a for loop
for formula, target in zip(df['formula'], df['target']):
features.append(_assign_features(formula, elem_props))
targets.append(target)
formulae.append(formula)
# split feature vectors and targets as X and y
X = pd.DataFrame(features, columns=column_names, index=df.index.values)
y = pd.Series(targets, index=df.index.values, name='target')
formulae = pd.Series(formulae, index=df.index.values, name='formula')
# drop elements that aren't included in the elmenetal properties list.
# These will be returned as feature rows completely full of Nan values.
X.dropna(inplace=True, how='all')
y = y.loc[X.index]
formulae = formulae.loc[X.index]
if reset_index is True:
# reset dataframe indices to simplify code later.
X.reset_index(drop=True, inplace=True)
y.reset_index(drop=True, inplace=True)
formulae.reset_index(drop=True, inplace=True)
# get the column names
cols = X.columns.values
# find the mean value of each column
median_values = X[cols].median()
# fill the missing values in each column with the columns mean value
X[cols] = X[cols].fillna(median_values.iloc[0])
return X, y, formulae
elem_dict = {'Atomic_Number': {'H': 1, 'He': 2, 'Li': 3, 'Be': 4, 'B': 5, 'C': 6, 'N': 7, 'O': 8, 'F': 9, 'Ne': 10, 'Na': 11, 'Mg': 12, 'Al': 13, 'Si': 14, 'P': 15, 'S': 16, 'Cl': 17, 'Ar': 18, 'K': 19, 'Ca': 20, 'Sc': 21, 'Ti': 22, 'V': 23, 'Cr': 24, 'Mn': 25, 'Fe': 26, 'Co': 27, 'Ni': 28, 'Cu': 29, 'Zn': 30, 'Ga': 31, 'Ge': 32, 'As': 33, 'Se': 34, 'Br': 35, 'Kr': 36, 'Rb': 37, 'Sr': 38, 'Y': 39, 'Zr': 40, 'Nb': 41, 'Mo': 42, 'Tc': 43, 'Ru': 44, 'Rh': 45, 'Pd': 46, 'Ag': 47, 'Cd': 48, 'In': 49, 'Sn': 50, 'Sb': 51, 'Te': 52, 'I': 53, 'Xe': 54, 'Cs': 55, 'Ba': 56, 'La': 57, 'Ce': 58, 'Pr': 59, 'Nd': 60, 'Pm': 61, 'Sm': 62, 'Eu': 63, 'Gd': 64, 'Tb': 65, 'Dy': 66, 'Ho': 67, 'Er': 68, 'Tm': 69, 'Yb': 70, 'Lu': 71, 'Hf': 72, 'Ta': 73, 'W': 74, 'Re': 75, 'Os': 76, 'Ir': 77, 'Pt': 78, 'Au': 79, 'Hg': 80, 'Tl': 81, 'Pb': 82, 'Bi': 83, 'Th': 90, 'U': 92}, 'Atomic_Weight': {'H': 1.00794, 'He': 4.0026019999999995, 'Li': 6.941, 'Be': 9.01218, 'B': 10.811, 'C': 12.011, 'N': 14.006739999999999, 'O': 15.9994, 'F': 18.998403, 'Ne': 20.1797, 'Na': 22.989767999999998, 'Mg': 24.305, 'Al': 26.981539, 'Si': 28.0855, 'P': 30.973762, 'S': 32.066, 'Cl': 35.4527, 'Ar': 39.948, 'K': 39.0983, 'Ca': 40.078, 'Sc': 44.955909999999996, 'Ti': 47.88, 'V': 50.9415, 'Cr': 51.9961, 'Mn': 54.93805, 'Fe': 55.847, 'Co': 58.9332, 'Ni': 58.6934, 'Cu': 63.54600000000001, 'Zn': 65.39, 'Ga': 69.723, 'Ge': 72.61, 'As': 74.92159000000001, 'Se': 78.96, 'Br': 79.904, 'Kr': 83.8, 'Rb': 85.4678, 'Sr': 87.62, 'Y': 88.90585, 'Zr': 91.22399999999999, 'Nb': 92.90638, 'Mo': 95.94, 'Tc': 97.9072, 'Ru': 101.07, 'Rh': 102.9055, 'Pd': 106.42, 'Ag': 107.8682, 'Cd': 112.411, 'In': 114.818, 'Sn': 118.71, 'Sb': 121.76, 'Te': 127.6, 'I': 126.90446999999999, 'Xe': 131.29, 'Cs': 132.90543, 'Ba': 137.327, 'La': 138.9055, 'Ce': 140.115, 'Pr': 140.90765, 'Nd': 144.24, 'Pm': 144.9127, 'Sm': 150.36, 'Eu': 151.965, 'Gd': 157.25, 'Tb': 158.92533999999998, 'Dy': 162.5, 'Ho': 164.93032, 'Er': 167.26, 'Tm': 168.93421, 'Yb': 173.04, 'Lu': 174.967, 'Hf': 178.49, 'Ta': 180.9479, 'W': 183.84, 'Re': 186.207, 'Os': 190.23, 'Ir': 192.22, 'Pt': 195.08, 'Au': 196.96653999999998, 'Hg': 200.59, 'Tl': 204.3833, 'Pb': 207.2, 'Bi': 208.98037, 'Th': 232.0381, 'U': 238.0289}, 'Period': {'H': 1, 'He': 1, 'Li': 2, 'Be': 2, 'B': 2, 'C': 2, 'N': 2, 'O': 2, 'F': 2, 'Ne': 2, 'Na': 3, 'Mg': 3, 'Al': 3, 'Si': 3, 'P': 3, 'S': 3, 'Cl': 3, 'Ar': 3, 'K': 4, 'Ca': 4, 'Sc': 4, 'Ti': 4, 'V': 4, 'Cr': 4, 'Mn': 4, 'Fe': 4, 'Co': 4, 'Ni': 4, 'Cu': 4, 'Zn': 4, 'Ga': 4, 'Ge': 4, 'As': 4, 'Se': 4, 'Br': 4, 'Kr': 4, 'Rb': 5, 'Sr': 5, 'Y': 5, 'Zr': 5, 'Nb': 5, 'Mo': 5, 'Tc': 5, 'Ru': 5, 'Rh': 5, 'Pd': 5, 'Ag': 5, 'Cd': 5, 'In': 5, 'Sn': 5, 'Sb': 5, 'Te': 5, 'I': 5, 'Xe': 5, 'Cs': 6, 'Ba': 6, 'La': 6, 'Ce': 6, 'Pr': 6, 'Nd': 6, 'Pm': 6, 'Sm': 6, 'Eu': 6, 'Gd': 6, 'Tb': 6, 'Dy': 6, 'Ho': 6, 'Er': 6, 'Tm': 6, 'Yb': 6, 'Lu': 6, 'Hf': 6, 'Ta': 6, 'W': 6, 'Re': 6, 'Os': 6, 'Ir': 6, 'Pt': 6, 'Au': 6, 'Hg': 6, 'Tl': 6, 'Pb': 6, 'Bi': 6, 'Th': 7, 'U': 7}, 'group': {'H': 1, 'He': 18, 'Li': 1, 'Be': 2, 'B': 13, 'C': 14, 'N': 15, 'O': 16, 'F': 17, 'Ne': 18, 'Na': 1, 'Mg': 2, 'Al': 13, 'Si': 14, 'P': 15, 'S': 16, 'Cl': 17, 'Ar': 18, 'K': 1, 'Ca': 2, 'Sc': 3, 'Ti': 4, 'V': 5, 'Cr': 6, 'Mn': 7, 'Fe': 8, 'Co': 9, 'Ni': 10, 'Cu': 11, 'Zn': 12, 'Ga': 13, 'Ge': 14, 'As': 15, 'Se': 16, 'Br': 17, 'Kr': 18, 'Rb': 1, 'Sr': 2, 'Y': 3, 'Zr': 4, 'Nb': 5, 'Mo': 6, 'Tc': 7, 'Ru': 8, 'Rh': 9, 'Pd': 10, 'Ag': 11, 'Cd': 12, 'In': 13, 'Sn': 14, 'Sb': 15, 'Te': 16, 'I': 17, 'Xe': 18, 'Cs': 1, 'Ba': 2, 'La': 3, 'Ce': 3, 'Pr': 3, 'Nd': 3, 'Pm': 3, 'Sm': 3, 'Eu': 3, 'Gd': 3, 'Tb': 3, 'Dy': 3, 'Ho': 3, 'Er': 3, 'Tm': 3, 'Yb': 3, 'Lu': 3, 'Hf': 4, 'Ta': 5, 'W': 6, 'Re': 7, 'Os': 8, 'Ir': 9, 'Pt': 10, 'Au': 11, 'Hg': 12, 'Tl': 13, 'Pb': 14, 'Bi': 15, 'Th': 3, 'U': 3}, 'families': {'H': 7, 'He': 9, 'Li': 1, 'Be': 2, 'B': 6, 'C': 7, 'N': 7, 'O': 7, 'F': 8, 'Ne': 9, 'Na': 1, 'Mg': 2, 'Al': 5, 'Si': 6, 'P': 7, 'S': 7, 'Cl': 8, 'Ar': 9, 'K': 1, 'Ca': 2, 'Sc': 3, 'Ti': 4, 'V': 4, 'Cr': 4, 'Mn': 4, 'Fe': 4, 'Co': 4, 'Ni': 4, 'Cu': 4, 'Zn': 4, 'Ga': 5, 'Ge': 6, 'As': 6, 'Se': 7, 'Br': 8, 'Kr': 9, 'Rb': 1, 'Sr': 2, 'Y': 3, 'Zr': 4, 'Nb': 4, 'Mo': 4, 'Tc': 4, 'Ru': 4, 'Rh': 4, 'Pd': 4, 'Ag': 4, 'Cd': 4, 'In': 5, 'Sn': 5, 'Sb': 6, 'Te': 6, 'I': 8, 'Xe': 9, 'Cs': 1, 'Ba': 2, 'La': 3, 'Ce': 3, 'Pr': 3, 'Nd': 3, 'Pm': 3, 'Sm': 3, 'Eu': 3, 'Gd': 3, 'Tb': 3, 'Dy': 3, 'Ho': 3, 'Er': 3, 'Tm': 3, 'Yb': 3, 'Lu': 3, 'Hf': 4, 'Ta': 4, 'W': 4, 'Re': 4, 'Os': 4, 'Ir': 4, 'Pt': 4, 'Au': 4, 'Hg': 4, 'Tl': 5, 'Pb': 5, 'Bi': 5, 'Th': 3, 'U': 3}, 'Metal': {'H': 0, 'He': 0, 'Li': 1, 'Be': 1, 'B': 0, 'C': 0, 'N': 0, 'O': 0, 'F': 0, 'Ne': 0, 'Na': 1, 'Mg': 1, 'Al': 1, 'Si': 0, 'P': 0, 'S': 0, 'Cl': 0, 'Ar': 0, 'K': 1, 'Ca': 1, 'Sc': 1, 'Ti': 1, 'V': 1, 'Cr': 1, 'Mn': 1, 'Fe': 1, 'Co': 1, 'Ni': 1, 'Cu': 1, 'Zn': 1, 'Ga': 1, 'Ge': 0, 'As': 0, 'Se': 0, 'Br': 0, 'Kr': 0, 'Rb': 1, 'Sr': 1, 'Y': 1, 'Zr': 1, 'Nb': 1, 'Mo': 1, 'Tc': 1, 'Ru': 1, 'Rh': 1, 'Pd': 1, 'Ag': 1, 'Cd': 1, 'In': 1, 'Sn': 1, 'Sb': 0, 'Te': 0, 'I': 0, 'Xe': 0, 'Cs': 1, 'Ba': 1, 'La': 1, 'Ce': 1, 'Pr': 1, 'Nd': 1, 'Pm': 1, 'Sm': 1, 'Eu': 1, 'Gd': 1, 'Tb': 1, 'Dy': 1, 'Ho': 1, 'Er': 1, 'Tm': 1, 'Yb': 1, 'Lu': 1, 'Hf': 1, 'Ta': 1, 'W': 1, 'Re': 1, 'Os': 1, 'Ir': 1, 'Pt': 1, 'Au': 1, 'Hg': 1, 'Tl': 1, 'Pb': 1, 'Bi': 1, 'Th': 1, 'U': 1}, 'Nonmetal': {'H': 1, 'He': 1, 'Li': 0, 'Be': 0, 'B': 0, 'C': 1, 'N': 1, 'O': 1, 'F': 1, 'Ne': 1, 'Na': 0, 'Mg': 0, 'Al': 0, 'Si': 1, 'P': 1, 'S': 1, 'Cl': 1, 'Ar': 1, 'K': 0, 'Ca': 0, 'Sc': 0, 'Ti': 0, 'V': 0, 'Cr': 0, 'Mn': 0, 'Fe': 0, 'Co': 0, 'Ni': 0, 'Cu': 0, 'Zn': 0, 'Ga': 0, 'Ge': 0, 'As': 0, 'Se': 1, 'Br': 1, 'Kr': 1, 'Rb': 0, 'Sr': 0, 'Y': 0, 'Zr': 0, 'Nb': 0, 'Mo': 0, 'Tc': 0, 'Ru': 0, 'Rh': 0, 'Pd': 0, 'Ag': 0, 'Cd': 0, 'In': 0, 'Sn': 0, 'Sb': 1, 'Te': 1, 'I': 1, 'Xe': 1, 'Cs': 0, 'Ba': 0, 'La': 0, 'Ce': 0, 'Pr': 0, 'Nd': 0, 'Pm': 0, 'Sm': 0, 'Eu': 0, 'Gd': 0, 'Tb': 0, 'Dy': 0, 'Ho': 0, 'Er': 0, 'Tm': 0, 'Yb': 0, 'Lu': 0, 'Hf': 0, 'Ta': 0, 'W': 0, 'Re': 0, 'Os': 0, 'Ir': 0, 'Pt': 0, 'Au': 0, 'Hg': 0, 'Tl': 0, 'Pb': 0, 'Bi': 0, 'Th': 0, 'U': 0}, 'Metalliod': {'H': 0, 'He': 0, 'Li': 0, 'Be': 0, 'B': 1, 'C': 0, 'N': 0, 'O': 0, 'F': 0, 'Ne': 0, 'Na': 0, 'Mg': 0, 'Al': 0, 'Si': 0, 'P': 0, 'S': 0, 'Cl': 0, 'Ar': 0, 'K': 0, 'Ca': 0, 'Sc': 0, 'Ti': 0, 'V': 0, 'Cr': 0, 'Mn': 0, 'Fe': 0, 'Co': 0, 'Ni': 0, 'Cu': 0, 'Zn': 0, 'Ga': 0, 'Ge': 1, 'As': 1, 'Se': 0, 'Br': 0, 'Kr': 0, 'Rb': 0, 'Sr': 0, 'Y': 0, 'Zr': 0, 'Nb': 0, 'Mo': 0, 'Tc': 0, 'Ru': 0, 'Rh': 0, 'Pd': 0, 'Ag': 0, 'Cd': 0, 'In': 0, 'Sn': 0, 'Sb': 0, 'Te': 0, 'I': 0, 'Xe': 0, 'Cs': 0, 'Ba': 0, 'La': 0, 'Ce': 0, 'Pr': 0, 'Nd': 0, 'Pm': 0, 'Sm': 0, 'Eu': 0, 'Gd': 0, 'Tb': 0, 'Dy': 0, 'Ho': 0, 'Er': 0, 'Tm': 0, 'Yb': 0, 'Lu': 0, 'Hf': 0, 'Ta': 0, 'W': 0, 'Re': 0, 'Os': 0, 'Ir': 0, 'Pt': 0, 'Au': 0, 'Hg': 0, 'Tl': 0, 'Pb': 0, 'Bi': 0, 'Th': 0, 'U': 0}, 'Mendeleev_Number': {'H': 92, 'He': 98, 'Li': 1, 'Be': 67, 'B': 72, 'C': 77, 'N': 82, 'O': 87, 'F': 93, 'Ne': 99, 'Na': 2, 'Mg': 68, 'Al': 73, 'Si': 78, 'P': 83, 'S': 88, 'Cl': 94, 'Ar': 100, 'K': 3, 'Ca': 7, 'Sc': 11, 'Ti': 43, 'V': 46, 'Cr': 49, 'Mn': 52, 'Fe': 55, 'Co': 58, 'Ni': 61, 'Cu': 64, 'Zn': 69, 'Ga': 74, 'Ge': 79, 'As': 84, 'Se': 89, 'Br': 95, 'Kr': 101, 'Rb': 4, 'Sr': 8, 'Y': 12, 'Zr': 44, 'Nb': 47, 'Mo': 50, 'Tc': 53, 'Ru': 56, 'Rh': 59, 'Pd': 62, 'Ag': 65, 'Cd': 70, 'In': 75, 'Sn': 80, 'Sb': 85, 'Te': 90, 'I': 96, 'Xe': 102, 'Cs': 5, 'Ba': 9, 'La': 13, 'Ce': 15, 'Pr': 17, 'Nd': 19, 'Pm': 21, 'Sm': 23, 'Eu': 25, 'Gd': 27, 'Tb': 29, 'Dy': 31, 'Ho': 33, 'Er': 35, 'Tm': 37, 'Yb': 39, 'Lu': 41, 'Hf': 45, 'Ta': 48, 'W': 51, 'Re': 54, 'Os': 57, 'Ir': 60, 'Pt': 63, 'Au': 66, 'Hg': 71, 'Tl': 76, 'Pb': 81, 'Bi': 86, 'Th': 16, 'U': 20}, 'l_quantum_number': {'H': 0, 'He': 0, 'Li': 0, 'Be': 0, 'B': 1, 'C': 1, 'N': 1, 'O': 1, 'F': 1, 'Ne': 1, 'Na': 0, 'Mg': 0, 'Al': 1, 'Si': 1, 'P': 1, 'S': 1, 'Cl': 1, 'Ar': 1, 'K': 0, 'Ca': 0, 'Sc': 2, 'Ti': 2, 'V': 2, 'Cr': 2, 'Mn': 2, 'Fe': 2, 'Co': 2, 'Ni': 2, 'Cu': 2, 'Zn': 2, 'Ga': 1, 'Ge': 1, 'As': 1, 'Se': 1, 'Br': 1, 'Kr': 1, 'Rb': 0, 'Sr': 0, 'Y': 2, 'Zr': 2, 'Nb': 2, 'Mo': 2, 'Tc': 2, 'Ru': 2, 'Rh': 2, 'Pd': 2, 'Ag': 0, 'Cd': 0, 'In': 1, 'Sn': 1, 'Sb': 1, 'Te': 1, 'I': 1, 'Xe': 1, 'Cs': 0, 'Ba': 0, 'La': 2, 'Ce': 3, 'Pr': 3, 'Nd': 3, 'Pm': 3, 'Sm': 3, 'Eu': 3, 'Gd': 3, 'Tb': 3, 'Dy': 3, 'Ho': 3, 'Er': 3, 'Tm': 3, 'Yb': 3, 'Lu': 2, 'Hf': 2, 'Ta': 2, 'W': 2, 'Re': 2, 'Os': 2, 'Ir': 2, 'Pt': 2, 'Au': 2, 'Hg': 2, 'Tl': 1, 'Pb': 1, 'Bi': 1, 'Th': 2, 'U': 3}, 'Atomic_Radius': {'H': 0.53, 'He': 0.31, 'Li': 1.67, 'Be': 1.12, 'B': 0.87, 'C': 0.67, 'N': 0.56, 'O': 0.48, 'F': 0.42, 'Ne': 0.38, 'Na': 1.9, 'Mg': 1.45, 'Al': 1.18, 'Si': 1.11, 'P': 0.98, 'S': 0.88, 'Cl': 0.79, 'Ar': 0.71, 'K': 2.43, 'Ca': 1.94, 'Sc': 1.84, 'Ti': 1.76, 'V': 1.71, 'Cr': 1.66, 'Mn': 1.61, 'Fe': 1.56, 'Co': 1.52, 'Ni': 1.49, 'Cu': 1.45, 'Zn': 1.42, 'Ga': 1.36, 'Ge': 1.25, 'As': 1.14, 'Se': 1.03, 'Br': 0.94, 'Kr': 0.88, 'Rb': 2.65, 'Sr': 2.19, 'Y': 2.12, 'Zr': 2.06, 'Nb': 1.98, 'Mo': 1.9, 'Tc': 1.83, 'Ru': 1.78, 'Rh': 1.73, 'Pd': 1.69, 'Ag': 1.65, 'Cd': 1.61, 'In': 1.56, 'Sn': 1.45, 'Sb': 1.33, 'Te': 1.23, 'I': 1.15, 'Xe': 1.08, 'Cs': 2.98, 'Ba': 2.53, 'La': 1.95, 'Ce': 1.85, 'Pr': 2.47, 'Nd': 2.06, 'Pm': 2.05, 'Sm': 2.38, 'Eu': 2.31, 'Gd': 2.33, 'Tb': 2.25, 'Dy': 2.28, 'Ho': 2.26, 'Er': 2.26, 'Tm': 2.22, 'Yb': 2.22, 'Lu': 2.17, 'Hf': 2.08, 'Ta': 2.0, 'W': 1.93, 'Re': 1.88, 'Os': 1.85, 'Ir': 1.8, 'Pt': 1.77, 'Au': 1.74, 'Hg': 1.71, 'Tl': 1.56, 'Pb': 1.54, 'Bi': 1.43, 'Th': 1.8, 'U': 1.75}, 'Miracle_Radius_[pm]': {'H': np.NaN, 'He': np.NaN, 'Li': 152.0, 'Be': 112.0, 'B': 88.0, 'C': 77.0, 'N': 72.0, 'O': 64.0, 'F': np.NaN, 'Ne': np.NaN, 'Na': 180.0, 'Mg': 160.0, 'Al': 141.0, 'Si': 110.0, 'P': 102.0, 'S': 103.0, 'Cl': np.NaN, 'Ar': np.NaN, 'K': 230.0, 'Ca': 201.0, 'Sc': 162.0, 'Ti': 142.0, 'V': 134.0, 'Cr': 130.0, 'Mn': 132.0, 'Fe': 125.0, 'Co': 125.0, 'Ni': 126.0, 'Cu': 126.0, 'Zn': 140.0, 'Ga': 134.0, 'Ge': 114.0, 'As': 115.0, 'Se': 118.0, 'Br': np.NaN, 'Kr': np.NaN, 'Rb': 244.0, 'Sr': 212.0, 'Y': 179.0, 'Zr': 158.0, 'Nb': 143.0, 'Mo': 139.0, 'Tc': 136.0, 'Ru': 134.0, 'Rh': 132.0, 'Pd': 142.0, 'Ag': 144.0, 'Cd': 157.0, 'In': 155.0, 'Sn': 155.0, 'Sb': 155.0, 'Te': 140.0, 'I': np.NaN, 'Xe': np.NaN, 'Cs': 264.0, 'Ba': 223.0, 'La': 187.0, 'Ce': 182.0, 'Pr': 183.0, 'Nd': 182.0, 'Pm': 185.0, 'Sm': 185.0, 'Eu': 196.0, 'Gd': 176.0, 'Tb': 176.0, 'Dy': 175.0, 'Ho': 177.0, 'Er': 175.0, 'Tm': 175.0, 'Yb': 190.0, 'Lu': 175.0, 'Hf': 158.0, 'Ta': 145.0, 'W': 135.0, 'Re': 137.0, 'Os': 135.0, 'Ir': 136.0, 'Pt': 139.0, 'Au': 143.0, 'Hg': 152.0, 'Tl': 172.0, 'Pb': 174.0, 'Bi': 162.0, 'Th': 178.0, 'U': 158.0}, 'Covalent_Radius': {'H': 0.37, 'He': 0.32, 'Li': 1.34, 'Be': 0.9, 'B': 0.82, 'C': 0.77, 'N': 0.75, 'O': 0.73, 'F': 0.71, 'Ne': 0.69, 'Na': 1.54, 'Mg': 1.3, 'Al': 1.18, 'Si': 1.11, 'P': 1.06, 'S': 1.02, 'Cl': 0.99, 'Ar': 0.97, 'K': 1.96, 'Ca': 1.74, 'Sc': 1.44, 'Ti': 1.36, 'V': 1.25, 'Cr': 1.27, 'Mn': 1.39, 'Fe': 1.25, 'Co': 1.26, 'Ni': 1.21, 'Cu': 1.38, 'Zn': 1.31, 'Ga': 1.26, 'Ge': 1.22, 'As': 1.19, 'Se': 1.16, 'Br': 1.14, 'Kr': 1.1, 'Rb': 2.11, 'Sr': 1.92, 'Y': 1.62, 'Zr': 1.48, 'Nb': 1.37, 'Mo': 1.45, 'Tc': 1.56, 'Ru': 1.26, 'Rh': 1.35, 'Pd': 1.31, 'Ag': 1.53, 'Cd': 1.48, 'In': 1.44, 'Sn': 1.41, 'Sb': 1.38, 'Te': 1.35, 'I': 1.33, 'Xe': 1.3, 'Cs': 2.25, 'Ba': 1.98, 'La': 1.69, 'Ce': 1.65, 'Pr': 1.65, 'Nd': 1.84, 'Pm': 1.63, 'Sm': 1.62, 'Eu': 1.85, 'Gd': 1.61, 'Tb': 1.59, 'Dy': 1.59, 'Ho': 1.58, 'Er': 1.57, 'Tm': 1.56, 'Yb': 1.56, 'Lu': 1.6, 'Hf': 1.5, 'Ta': 1.38, 'W': 1.46, 'Re': 1.59, 'Os': 1.28, 'Ir': 1.37, 'Pt': 1.28, 'Au': 1.44, 'Hg': 1.49, 'Tl': 1.48, 'Pb': 1.47, 'Bi': 1.46, 'Th': 1.65, 'U': 1.42}, 'Zunger_radii_sum': {'H': 1.25, 'He': 0.0, 'Li': 1.61, 'Be': 1.08, 'B': 0.795, 'C': 0.64, 'N': 0.54, 'O': 0.465, 'F': 0.405, 'Ne': 0.0, 'Na': 2.65, 'Mg': 2.03, 'Al': 1.675, 'Si': 1.42, 'P': 1.24, 'S': 1.1, 'Cl': 1.01, 'Ar': 0.0, 'K': 3.69, 'Ca': 3.0, 'Sc': 2.75, 'Ti': 2.58, 'V': 2.43, 'Cr': 2.44, 'Mn': 2.22, 'Fe': 2.11, 'Co': 2.02, 'Ni': 2.18, 'Cu': 2.04, 'Zn': 1.88, 'Ga': 1.695, 'Ge': 1.56, 'As': 1.415, 'Se': 1.285, 'Br': 1.2, 'Kr': 0.0, 'Rb': 4.1, 'Sr': 3.21, 'Y': 2.94, 'Zr': 2.825, 'Nb': 2.76, 'Mo': 2.72, 'Tc': 2.65, 'Ru': 2.605, 'Rh': 2.52, 'Pd': 2.45, 'Ag': 2.375, 'Cd': 2.215, 'In': 2.05, 'Sn': 1.88, 'Sb': 1.765, 'Te': 1.67, 'I': 1.585, 'Xe': 0.0, 'Cs': 4.31, 'Ba': 3.4019999999999997, 'La': 3.08, 'Ce': 4.5, 'Pr': 4.48, 'Nd': 3.99, 'Pm': 3.99, 'Sm': 4.14, 'Eu': 3.94, 'Gd': 3.91, 'Tb': 3.89, 'Dy': 3.67, 'Ho': 3.65, 'Er': 3.63, 'Tm': 3.6, 'Yb': 3.59, 'Lu': 3.37, 'Hf': 2.91, 'Ta': 2.79, 'W': 2.735, 'Re': 2.68, 'Os': 2.65, 'Ir': 2.628, 'Pt': 2.7, 'Au': 2.66, 'Hg': 2.41, 'Tl': 2.235, 'Pb': 2.09, 'Bi': 1.9969999999999999, 'Th': 4.98, 'U': 4.72}, 'ionic_radius': {'H': 0.25, 'He': 0.31, 'Li': 1.45, 'Be': 1.05, 'B': 0.85, 'C': 0.7, 'N': 0.65, 'O': 0.6, 'F': 0.5, 'Ne': 0.38, 'Na': 1.8, 'Mg': 1.5, 'Al': 1.25, 'Si': 1.1, 'P': 1.0, 'S': 1.0, 'Cl': 1.0, 'Ar': 0.71, 'K': 2.2, 'Ca': 1.8, 'Sc': 1.6, 'Ti': 1.4, 'V': 1.35, 'Cr': 1.4, 'Mn': 1.4, 'Fe': 1.4, 'Co': 1.35, 'Ni': 1.35, 'Cu': 1.35, 'Zn': 1.35, 'Ga': 1.3, 'Ge': 1.25, 'As': 1.15, 'Se': 1.15, 'Br': 1.15, 'Kr': 0.88, 'Rb': 2.35, 'Sr': 2.0, 'Y': 1.85, 'Zr': 1.55, 'Nb': 1.45, 'Mo': 1.45, 'Tc': 1.35, 'Ru': 1.3, 'Rh': 1.35, 'Pd': 1.4, 'Ag': 1.6, 'Cd': 1.55, 'In': 1.55, 'Sn': 1.45, 'Sb': 1.45, 'Te': 1.4, 'I': 1.4, 'Xe': 1.08, 'Cs': 2.6, 'Ba': 2.15, 'La': 1.95, 'Ce': 1.85, 'Pr': 1.85, 'Nd': 1.85, 'Pm': 1.85, 'Sm': 1.85, 'Eu': 1.85, 'Gd': 1.8, 'Tb': 1.75, 'Dy': 1.75, 'Ho': 1.75, 'Er': 1.75, 'Tm': 1.75, 'Yb': 1.75, 'Lu': 1.75, 'Hf': 1.55, 'Ta': 1.45, 'W': 1.35, 'Re': 1.35, 'Os': 1.3, 'Ir': 1.35, 'Pt': 1.35, 'Au': 1.35, 'Hg': 1.5, 'Tl': 1.9, 'Pb': 1.8, 'Bi': 1.6, 'Th': 1.8, 'U': 1.75}, 'crystal_radius': {'H': 0.1, 'He': 0.0, 'Li': 0.9, 'Be': 0.41, 'B': 0.25, 'C': 0.29, 'N': 0.3, 'O': 1.21, 'F': 1.19, 'Ne': 0.0, 'Na': 1.16, 'Mg': 0.86, 'Al': 0.53, 'Si': 0.4, 'P': 0.31, 'S': 0.43, 'Cl': 1.67, 'Ar': 0.0, 'K': 1.52, 'Ca': 1.14, 'Sc': 0.89, 'Ti': 0.75, 'V': 0.68, 'Cr': 0.76, 'Mn': 0.81, 'Fe': 0.69, 'Co': 0.54, 'Ni': 0.7, 'Cu': 0.71, 'Zn': 0.74, 'Ga': 0.76, 'Ge': 0.53, 'As': 0.72, 'Se': 0.56, 'Br': 1.82, 'Kr': np.NaN, 'Rb': 1.66, 'Sr': 1.32, 'Y': 1.04, 'Zr': 0.86, 'Nb': 0.78, 'Mo': 0.79, 'Tc': 0.79, 'Ru': 0.82, 'Rh': 0.81, 'Pd': 0.78, 'Ag': 1.29, 'Cd': 0.92, 'In': 0.94, 'Sn': 0.69, 'Sb': 0.9, 'Te': 1.11, 'I': 2.06, 'Xe': 0.62, 'Cs': 1.81, 'Ba': 1.49, 'La': 1.36, 'Ce': 1.15, 'Pr': 1.32, 'Nd': 1.3, 'Pm': 1.28, 'Sm': 1.1, 'Eu': 1.31, 'Gd': 1.08, 'Tb': 1.18, 'Dy': 1.05, 'Ho': 1.04, 'Er': 1.03, 'Tm': 1.02, 'Yb': 1.13, 'Lu': 1.0, 'Hf': 0.85, 'Ta': 0.78, 'W': 0.74, 'Re': 0.77, 'Os': 0.77, 'Ir': 0.77, 'Pt': 0.74, 'Au': 1.51, 'Hg': 0.83, 'Tl': 1.03, 'Pb': 1.49, 'Bi': 1.17, 'Th': 1.19, 'U': 0.87}, 'Pauling_Electronegativity': {'H': 2.2, 'He': 0.0, 'Li': 0.98, 'Be': 1.57, 'B': 2.04, 'C': 2.55, 'N': 3.04, 'O': 3.44, 'F': 3.98, 'Ne': 0.0, 'Na': 0.93, 'Mg': 1.31, 'Al': 1.61, 'Si': 1.9, 'P': 2.19, 'S': 2.58, 'Cl': 3.16, 'Ar': 0.0, 'K': 0.82, 'Ca': 1.0, 'Sc': 1.36, 'Ti': 1.54, 'V': 1.63, 'Cr': 1.66, 'Mn': 1.55, 'Fe': 1.83, 'Co': 1.88, 'Ni': 1.91, 'Cu': 1.9, 'Zn': 1.65, 'Ga': 1.81, 'Ge': 2.01, 'As': 2.18, 'Se': 2.55, 'Br': 2.96, 'Kr': 3.0, 'Rb': 0.82, 'Sr': 0.95, 'Y': 1.22, 'Zr': 1.33, 'Nb': 1.6, 'Mo': 2.16, 'Tc': 1.9, 'Ru': 2.2, 'Rh': 2.28, 'Pd': 2.2, 'Ag': 1.93, 'Cd': 1.69, 'In': 1.78, 'Sn': 1.96, 'Sb': 2.05, 'Te': 2.1, 'I': 2.66, 'Xe': 2.6, 'Cs': 0.79, 'Ba': 0.89, 'La': 1.1, 'Ce': 1.12, 'Pr': 1.13, 'Nd': 1.14, 'Pm': 1.13, 'Sm': 1.17, 'Eu': 1.2, 'Gd': 1.2, 'Tb': 1.2, 'Dy': 1.22, 'Ho': 1.23, 'Er': 1.24, 'Tm': 1.25, 'Yb': 1.1, 'Lu': 1.27, 'Hf': 1.3, 'Ta': 1.5, 'W': 2.36, 'Re': 1.9, 'Os': 2.2, 'Ir': 2.2, 'Pt': 2.28, 'Au': 2.54, 'Hg': 2.0, 'Tl': 1.62, 'Pb': 1.87, 'Bi': 2.02, 'Th': 1.3, 'U': 1.38}, 'MB_electonegativity': {'H': 2.1, 'He': 0.0, 'Li': 0.9, 'Be': 1.45, 'B': 1.9, 'C': 2.37, 'N': 2.85, 'O': 3.32, 'F': 3.78, 'Ne': 0.0, 'Na': 0.89, 'Mg': 1.31, 'Al': 1.64, 'Si': 1.98, 'P': 2.32, 'S': 2.65, 'Cl': 2.98, 'Ar': 0.0, 'K': 0.8, 'Ca': 1.17, 'Sc': 1.5, 'Ti': 1.86, 'V': 2.22, 'Cr': 2.0, 'Mn': 2.04, 'Fe': 1.67, 'Co': 1.72, 'Ni': 1.76, 'Cu': 1.08, 'Zn': 1.44, 'Ga': 1.7, 'Ge': 1.99, 'As': 2.27, 'Se': 2.54, 'Br': 2.83, 'Kr': np.NaN, 'Rb': 0.8, 'Sr': 1.13, 'Y': 1.41, 'Zr': 1.7, 'Nb': 2.03, 'Mo': 1.94, 'Tc': 2.18, 'Ru': 1.97, 'Rh': 1.99, 'Pd': 2.08, 'Ag': 1.07, 'Cd': 1.4, 'In': 1.63, 'Sn': 1.88, 'Sb': 2.14, 'Te': 2.38, 'I': 2.76, 'Xe': 0.0, 'Cs': 0.77, 'Ba': 1.08, 'La': 1.35, 'Ce': 1.1, 'Pr': 1.1, 'Nd': 1.2, 'Pm': 1.15, 'Sm': 1.2, 'Eu': 1.15, 'Gd': 1.1, 'Tb': 1.2, 'Dy': 1.15, 'Ho': 1.2, 'Er': 1.2, 'Tm': 1.2, 'Yb': 1.1, 'Lu': 1.2, 'Hf': 1.73, 'Ta': 1.94, 'W': 1.79, 'Re': 2.06, 'Os': 1.85, 'Ir': 1.87, 'Pt': 1.91, 'Au': 1.19, 'Hg': 1.49, 'Tl': 1.69, 'Pb': 1.92, 'Bi': 2.14, 'Th': 1.3, 'U': 1.7}, 'Gordy_electonegativity': {'H': 7.1784, 'He': 12.0486, 'Li': 3.2223, 'Be': 3.7942, 'B': 4.5951, 'C': 5.6246, 'N': 6.8834, 'O': 8.3703, 'F': 10.0854, 'Ne': 12.0317, 'Na': 2.5378, 'Mg': 2.9745, 'Al': 3.5237, 'Si': 4.1852, 'P': 4.9591, 'S': 5.8458, 'Cl': 6.8446, 'Ar': 7.9552, 'K': 2.7882, 'Ca': 3.0128, 'Sc': 3.0728, 'Ti': 3.1359, 'V': 3.2021, 'Cr': 3.2713, 'Mn': 3.3437, 'Fe': 3.4189999999999996, 'Co': 3.4976, 'Ni': 3.5791, 'Cu': 3.6637, 'Zn': 3.7515, 'Ga': 4.1672, 'Ge': 4.6406, 'As': 5.172000000000001, 'Se': 5.761, 'Br': 6.4079, 'Kr': 7.1127, 'Rb': 3.1886, 'Sr': 3.3588, 'Y': 3.4043, 'Zr': 3.4521, 'Nb': 3.5023, 'Mo': 3.5548, 'Tc': 3.6096, 'Ru': 3.6668, 'Rh': 3.7262, 'Pd': 3.7880000000000003, 'Ag': 3.8522, 'Cd': 3.9187, 'In': 4.2337, 'Sn': 4.5926, 'Sb': 4.9953, 'Te': 5.4418, 'I': 5.9319, 'Xe': 6.4662, 'Cs': 4.4326, 'Ba': 4.4699, 'La': 4.5168, 'Ce': 4.5734, 'Pr': 4.6395, 'Nd': 4.7152, 'Pm': 4.8006, 'Sm': 4.8955, 'Eu': 5.0001, 'Gd': 5.1142, 'Tb': 5.2379999999999995, 'Dy': 5.3714, 'Ho': 5.5143, 'Er': 5.6669, 'Tm': 5.8291, 'Yb': 6.0009, 'Lu': 6.1824, 'Hf': 6.3704, 'Ta': 6.5738, 'W': 6.7841, 'Re': 7.004, 'Os': 7.2335, 'Ir': 7.4345, 'Pt': 7.7208, 'Au': 7.9791, 'Hg': 8.2469, 'Tl': 4.6618, 'Pb': 4.7404, 'Bi': 4.8288, 'Th': 2.8784, 'U': 3.3168}, 'Mulliken_EN': {'H': 7.18, 'He': 0.0, 'Li': 3.01, 'Be': 4.9, 'B': 4.29, 'C': 6.27, 'N': 7.3, 'O': 7.54, 'F': 10.41, 'Ne': 0.0, 'Na': 2.85, 'Mg': 3.75, 'Al': 3.23, 'Si': 4.77, 'P': 5.62, 'S': 6.22, 'Cl': 8.3, 'Ar': 0.0, 'K': 2.42, 'Ca': 2.2, 'Sc': 3.34, 'Ti': 3.45, 'V': 3.6, 'Cr': 3.72, 'Mn': 3.72, 'Fe': 4.06, 'Co': 4.3, 'Ni': 4.4, 'Cu': 4.48, 'Zn': 4.45, 'Ga': 3.2, 'Ge': 4.6, 'As': 5.3, 'Se': 5.89, 'Br': 7.59, 'Kr': np.NaN, 'Rb': 2.34, 'Sr': 2.0, 'Y': 3.19, 'Zr': 3.64, 'Nb': 4.0, 'Mo': 3.9, 'Tc': 4.0, 'Ru': 4.5, 'Rh': 4.3, 'Pd': 4.45, 'Ag': 4.44, 'Cd': 4.33, 'In': 3.1, 'Sn': 4.3, 'Sb': 4.85, 'Te': 5.49, 'I': 6.76, 'Xe': np.NaN, 'Cs': 2.18, 'Ba': 2.4, 'La': 3.1, 'Ce': 3.1, 'Pr': 3.1, 'Nd': 3.1, 'Pm': 3.1, 'Sm': 3.1, 'Eu': 3.1, 'Gd': 3.1, 'Tb': 3.1, 'Dy': 3.1, 'Ho': 3.1, 'Er': 3.1, 'Tm': 3.1, 'Yb': 3.1, 'Lu': 3.1, 'Hf': 3.8, 'Ta': 4.11, 'W': 4.4, 'Re': 4.02, 'Os': 4.9, 'Ir': 5.4, 'Pt': 5.6, 'Au': 5.77, 'Hg': 4.91, 'Tl': 3.2, 'Pb': 3.9, 'Bi': 4.69, 'Th': 3.2, 'U': 3.4}, 'Allred-Rockow_electronegativity': {'H': 2.3, 'He': 4.16, 'Li': 0.912, 'Be': 1.5759999999999998, 'B': 2.051, 'C': 2.544, 'N': 3.0660000000000003, 'O': 3.61, 'F': 4.1930000000000005, 'Ne': 4.789, 'Na': 0.8690000000000001, 'Mg': 1.2930000000000001, 'Al': 1.6130000000000002, 'Si': 1.916, 'P': 2.253, 'S': 2.589, 'Cl': 2.8689999999999998, 'Ar': 3.242, 'K': 0.7340000000000001, 'Ca': 1.034, 'Sc': 1.19, 'Ti': 1.38, 'V': 1.53, 'Cr': 1.65, 'Mn': 1.75, 'Fe': 1.8, 'Co': 1.84, 'Ni': 1.88, 'Cu': 1.85, 'Zn': 1.59, 'Ga': 1.756, 'Ge': 1.994, 'As': 2.211, 'Se': 2.434, 'Br': 2.685, 'Kr': 2.966, 'Rb': 0.706, 'Sr': 0.963, 'Y': 1.12, 'Zr': 1.32, 'Nb': 1.41, 'Mo': 1.47, 'Tc': 1.51, 'Ru': 1.54, 'Rh': 1.56, 'Pd': 1.59, 'Ag': 1.87, 'Cd': 1.52, 'In': 1.656, 'Sn': 1.824, 'Sb': 1.984, 'Te': 2.158, 'I': 2.359, 'Xe': 2.582, 'Cs': 0.659, 'Ba': 0.8809999999999999, 'La': 1.09, 'Ce': 1.09, 'Pr': 1.09, 'Nd': 1.09, 'Pm': 1.09, 'Sm': 1.09, 'Eu': 1.09, 'Gd': 1.09, 'Tb': 1.09, 'Dy': 1.09, 'Ho': 1.09, 'Er': 1.09, 'Tm': 1.09, 'Yb': 1.09, 'Lu': 1.09, 'Hf': 1.16, 'Ta': 1.34, 'W': 1.47, 'Re': 1.6, 'Os': 1.65, 'Ir': 1.68, 'Pt': 1.72, 'Au': 1.92, 'Hg': 1.76, 'Tl': 1.7890000000000001, 'Pb': 1.854, 'Bi': 2.01, 'Th': 1.11, 'U': 1.22}, 'metallic_valence': {'H': 0.0, 'He': 0.0, 'Li': 1.0, 'Be': 2.0, 'B': 3.0, 'C': 4.0, 'N': 3.0, 'O': 0.0, 'F': 0.0, 'Ne': 0.0, 'Na': 1.0, 'Mg': 2.0, 'Al': 3.0, 'Si': 4.0, 'P': 3.0, 'S': 2.0, 'Cl': 0.0, 'Ar': 0.0, 'K': 1.0, 'Ca': 2.0, 'Sc': 3.0, 'Ti': 4.0, 'V': 5.0, 'Cr': 5.78, 'Mn': 5.78, 'Fe': 5.78, 'Co': 5.78, 'Ni': 5.78, 'Cu': 5.44, 'Zn': 4.44, 'Ga': 3.44, 'Ge': 4.0, 'As': 3.0, 'Se': 2.0, 'Br': 0.0, 'Kr': 0.0, 'Rb': 1.0, 'Sr': 2.0, 'Y': 3.0, 'Zr': 4.0, 'Nb': 5.0, 'Mo': 5.78, 'Tc': 5.78, 'Ru': 5.78, 'Rh': 5.78, 'Pd': 5.78, 'Ag': 5.44, 'Cd': 4.44, 'In': 3.44, 'Sn': 4.0, 'Sb': 3.0, 'Te': 2.0, 'I': 0.0, 'Xe': 0.0, 'Cs': 1.0, 'Ba': 2.0, 'La': 3.0, 'Ce': 3.2, 'Pr': 3.1, 'Nd': 3.1, 'Pm': 3.0, 'Sm': 2.8, 'Eu': 2.0, 'Gd': 3.0, 'Tb': 3.0, 'Dy': 3.0, 'Ho': 3.0, 'Er': 3.0, 'Tm': 3.0, 'Yb': 2.0, 'Lu': 3.0, 'Hf': 4.0, 'Ta': 5.0, 'W': 5.78, 'Re': 5.78, 'Os': 5.78, 'Ir': 5.78, 'Pt': 5.78, 'Au': 5.44, 'Hg': 4.44, 'Tl': 3.44, 'Pb': 2.44, 'Bi': 3.0, 'Th': 4.0, 'U': 5.78}, 'number_of_valence_electrons': {'H': 1, 'He': 0, 'Li': 1, 'Be': 2, 'B': 3, 'C': 4, 'N': 5, 'O': 6, 'F': 7, 'Ne': 0, 'Na': 1, 'Mg': 2, 'Al': 3, 'Si': 4, 'P': 5, 'S': 6, 'Cl': 7, 'Ar': 0, 'K': 1, 'Ca': 2, 'Sc': 3, 'Ti': 4, 'V': 5, 'Cr': 6, 'Mn': 7, 'Fe': 8, 'Co': 9, 'Ni': 10, 'Cu': 11, 'Zn': 12, 'Ga': 3, 'Ge': 4, 'As': 5, 'Se': 6, 'Br': 7, 'Kr': 0, 'Rb': 1, 'Sr': 2, 'Y': 3, 'Zr': 4, 'Nb': 5, 'Mo': 6, 'Tc': 7, 'Ru': 8, 'Rh': 9, 'Pd': 10, 'Ag': 11, 'Cd': 12, 'In': 3, 'Sn': 4, 'Sb': 5, 'Te': 6, 'I': 7, 'Xe': 0, 'Cs': 1, 'Ba': 2, 'La': 3, 'Ce': 3, 'Pr': 3, 'Nd': 3, 'Pm': 3, 'Sm': 3, 'Eu': 3, 'Gd': 3, 'Tb': 3, 'Dy': 3, 'Ho': 3, 'Er': 3, 'Tm': 3, 'Yb': 3, 'Lu': 3, 'Hf': 4, 'Ta': 5, 'W': 6, 'Re': 7, 'Os': 8, 'Ir': 9, 'Pt': 10, 'Au': 11, 'Hg': 12, 'Tl': 3, 'Pb': 4, 'Bi': 5, 'Th': 2, 'U': 3}, 'gilmor_number_of_valence_electron': {'H': 1, 'He': 0, 'Li': 1, 'Be': 2, 'B': 3, 'C': 4, 'N': 5, 'O': 6, 'F': 7, 'Ne': 0, 'Na': 1, 'Mg': 2, 'Al': 3, 'Si': 4, 'P': 5, 'S': 6, 'Cl': 7, 'Ar': 0, 'K': 1, 'Ca': 2, 'Sc': 1, 'Ti': 2, 'V': 3, 'Cr': 4, 'Mn': 5, 'Fe': 5, 'Co': 4, 'Ni': 3, 'Cu': 2, 'Zn': 1, 'Ga': 3, 'Ge': 4, 'As': 5, 'Se': 6, 'Br': 7, 'Kr': 0, 'Rb': 1, 'Sr': 2, 'Y': 1, 'Zr': 2, 'Nb': 3, 'Mo': 4, 'Tc': 5, 'Ru': 5, 'Rh': 4, 'Pd': 3, 'Ag': 2, 'Cd': 1, 'In': 3, 'Sn': 4, 'Sb': 5, 'Te': 6, 'I': 7, 'Xe': 0, 'Cs': 1, 'Ba': 2, 'La': 1, 'Ce': 3, 'Pr': 3, 'Nd': 3, 'Pm': 3, 'Sm': 3, 'Eu': 3, 'Gd': 3, 'Tb': 3, 'Dy': 3, 'Ho': 3, 'Er': 3, 'Tm': 3, 'Yb': 3, 'Lu': 3, 'Hf': 2, 'Ta': 3, 'W': 4, 'Re': 5, 'Os': 5, 'Ir': 4, 'Pt': 3, 'Au': 2, 'Hg': 1, 'Tl': 3, 'Pb': 4, 'Bi': 5, 'Th': 2, 'U': 3}, 'valence_s': {'H': 1, 'He': 0, 'Li': 1, 'Be': 2, 'B': 2, 'C': 2, 'N': 2, 'O': 2, 'F': 2, 'Ne': 0, 'Na': 1, 'Mg': 2, 'Al': 2, 'Si': 2, 'P': 2, 'S': 2, 'Cl': 2, 'Ar': 0, 'K': 1, 'Ca': 2, 'Sc': 2, 'Ti': 2, 'V': 2, 'Cr': 1, 'Mn': 2, 'Fe': 2, 'Co': 2, 'Ni': 2, 'Cu': 1, 'Zn': 2, 'Ga': 2, 'Ge': 2, 'As': 2, 'Se': 2, 'Br': 2, 'Kr': 0, 'Rb': 1, 'Sr': 2, 'Y': 2, 'Zr': 2, 'Nb': 1, 'Mo': 1, 'Tc': 2, 'Ru': 1, 'Rh': 1, 'Pd': 0, 'Ag': 1, 'Cd': 2, 'In': 2, 'Sn': 2, 'Sb': 2, 'Te': 2, 'I': 2, 'Xe': 0, 'Cs': 1, 'Ba': 2, 'La': 2, 'Ce': 2, 'Pr': 2, 'Nd': 2, 'Pm': 2, 'Sm': 2, 'Eu': 2, 'Gd': 2, 'Tb': 2, 'Dy': 2, 'Ho': 2, 'Er': 2, 'Tm': 2, 'Yb': 2, 'Lu': 2, 'Hf': 2, 'Ta': 2, 'W': 2, 'Re': 2, 'Os': 2, 'Ir': 2, 'Pt': 1, 'Au': 1, 'Hg': 2, 'Tl': 2, 'Pb': 2, 'Bi': 2, 'Th': 2, 'U': 2}, 'valence_p': {'H': 0, 'He': 0, 'Li': 0, 'Be': 0, 'B': 1, 'C': 2, 'N': 3, 'O': 4, 'F': 5, 'Ne': 0, 'Na': 0, 'Mg': 0, 'Al': 1, 'Si': 2, 'P': 3, 'S': 4, 'Cl': 5, 'Ar': 0, 'K': 0, 'Ca': 0, 'Sc': 0, 'Ti': 0, 'V': 0, 'Cr': 0, 'Mn': 0, 'Fe': 0, 'Co': 0, 'Ni': 0, 'Cu': 0, 'Zn': 0, 'Ga': 1, 'Ge': 2, 'As': 3, 'Se': 4, 'Br': 5, 'Kr': 0, 'Rb': 0, 'Sr': 0, 'Y': 0, 'Zr': 0, 'Nb': 0, 'Mo': 0, 'Tc': 0, 'Ru': 0, 'Rh': 0, 'Pd': 0, 'Ag': 0, 'Cd': 0, 'In': 1, 'Sn': 2, 'Sb': 3, 'Te': 4, 'I': 5, 'Xe': 0, 'Cs': 0, 'Ba': 0, 'La': 0, 'Ce': 0, 'Pr': 0, 'Nd': 0, 'Pm': 0, 'Sm': 0, 'Eu': 0, 'Gd': 0, 'Tb': 0, 'Dy': 0, 'Ho': 0, 'Er': 0, 'Tm': 0, 'Yb': 0, 'Lu': 0, 'Hf': 0, 'Ta': 0, 'W': 0, 'Re': 0, 'Os': 0, 'Ir': 0, 'Pt': 0, 'Au': 0, 'Hg': 0, 'Tl': 1, 'Pb': 2, 'Bi': 3, 'Th': 0, 'U': 0}, 'valence_d': {'H': 0, 'He': 0, 'Li': 0, 'Be': 0, 'B': 0, 'C': 0, 'N': 0, 'O': 0, 'F': 0, 'Ne': 0, 'Na': 0, 'Mg': 0, 'Al': 0, 'Si': 0, 'P': 0, 'S': 0, 'Cl': 0, 'Ar': 0, 'K': 0, 'Ca': 0, 'Sc': 1, 'Ti': 2, 'V': 3, 'Cr': 5, 'Mn': 5, 'Fe': 6, 'Co': 7, 'Ni': 8, 'Cu': 10, 'Zn': 10, 'Ga': 0, 'Ge': 0, 'As': 0, 'Se': 0, 'Br': 0, 'Kr': 0, 'Rb': 0, 'Sr': 0, 'Y': 1, 'Zr': 2, 'Nb': 4, 'Mo': 5, 'Tc': 5, 'Ru': 7, 'Rh': 8, 'Pd': 10, 'Ag': 10, 'Cd': 10, 'In': 10, 'Sn': 10, 'Sb': 10, 'Te': 10, 'I': 10, 'Xe': 0, 'Cs': 0, 'Ba': 0, 'La': 1, 'Ce': 1, 'Pr': 0, 'Nd': 0, 'Pm': 0, 'Sm': 0, 'Eu': 0, 'Gd': 1, 'Tb': 0, 'Dy': 0, 'Ho': 0, 'Er': 0, 'Tm': 0, 'Yb': 0, 'Lu': 1, 'Hf': 2, 'Ta': 3, 'W': 4, 'Re': 5, 'Os': 6, 'Ir': 7, 'Pt': 9, 'Au': 10, 'Hg': 10, 'Tl': 10, 'Pb': 10, 'Bi': 10, 'Th': 2, 'U': 1}, 'valence_f': {'H': 0, 'He': 0, 'Li': 0, 'Be': 0, 'B': 0, 'C': 0, 'N': 0, 'O': 0, 'F': 0, 'Ne': 0, 'Na': 0, 'Mg': 0, 'Al': 0, 'Si': 0, 'P': 0, 'S': 0, 'Cl': 0, 'Ar': 0, 'K': 0, 'Ca': 0, 'Sc': 0, 'Ti': 0, 'V': 0, 'Cr': 0, 'Mn': 0, 'Fe': 0, 'Co': 0, 'Ni': 0, 'Cu': 0, 'Zn': 0, 'Ga': 0, 'Ge': 0, 'As': 0, 'Se': 0, 'Br': 0, 'Kr': 0, 'Rb': 0, 'Sr': 0, 'Y': 0, 'Zr': 0, 'Nb': 0, 'Mo': 0, 'Tc': 0, 'Ru': 0, 'Rh': 0, 'Pd': 0, 'Ag': 0, 'Cd': 0, 'In': 0, 'Sn': 0, 'Sb': 0, 'Te': 0, 'I': 0, 'Xe': 0, 'Cs': 0, 'Ba': 0, 'La': 0, 'Ce': 1, 'Pr': 3, 'Nd': 4, 'Pm': 5, 'Sm': 6, 'Eu': 7, 'Gd': 7, 'Tb': 9, 'Dy': 10, 'Ho': 11, 'Er': 12, 'Tm': 13, 'Yb': 14, 'Lu': 14, 'Hf': 14, 'Ta': 14, 'W': 14, 'Re': 14, 'Os': 14, 'Ir': 14, 'Pt': 14, 'Au': 14, 'Hg': 14, 'Tl': 14, 'Pb': 14, 'Bi': 14, 'Th': 0, 'U': 3}, 'Number_of_unfilled_s_valence_electrons': {'H': 1, 'He': 2, 'Li': 1, 'Be': 0, 'B': 0, 'C': 0, 'N': 0, 'O': 0, 'F': 0, 'Ne': 2, 'Na': 1, 'Mg': 0, 'Al': 0, 'Si': 0, 'P': 0, 'S': 0, 'Cl': 0, 'Ar': 2, 'K': 1, 'Ca': 0, 'Sc': 0, 'Ti': 0, 'V': 0, 'Cr': 1, 'Mn': 0, 'Fe': 0, 'Co': 0, 'Ni': 0, 'Cu': 1, 'Zn': 0, 'Ga': 0, 'Ge': 0, 'As': 0, 'Se': 0, 'Br': 0, 'Kr': 2, 'Rb': 1, 'Sr': 0, 'Y': 0, 'Zr': 0, 'Nb': 1, 'Mo': 1, 'Tc': 0, 'Ru': 1, 'Rh': 1, 'Pd': 2, 'Ag': 1, 'Cd': 0, 'In': 0, 'Sn': 0, 'Sb': 0, 'Te': 0, 'I': 0, 'Xe': 2, 'Cs': 1, 'Ba': 0, 'La': 0, 'Ce': 0, 'Pr': 0, 'Nd': 0, 'Pm': 0, 'Sm': 0, 'Eu': 0, 'Gd': 0, 'Tb': 0, 'Dy': 0, 'Ho': 0, 'Er': 0, 'Tm': 0, 'Yb': 0, 'Lu': 0, 'Hf': 0, 'Ta': 0, 'W': 0, 'Re': 0, 'Os': 0, 'Ir': 0, 'Pt': 1, 'Au': 1, 'Hg': 0, 'Tl': 0, 'Pb': 0, 'Bi': 0, 'Th': 0, 'U': 0}, 'Number_of_unfilled_p_valence_electrons': {'H': 6, 'He': 6, 'Li': 6, 'Be': 6, 'B': 5, 'C': 4, 'N': 3, 'O': 2, 'F': 1, 'Ne': 6, 'Na': 6, 'Mg': 6, 'Al': 5, 'Si': 4, 'P': 3, 'S': 2, 'Cl': 1, 'Ar': 6, 'K': 6, 'Ca': 6, 'Sc': 6, 'Ti': 6, 'V': 6, 'Cr': 6, 'Mn': 6, 'Fe': 6, 'Co': 6, 'Ni': 6, 'Cu': 6, 'Zn': 6, 'Ga': 5, 'Ge': 4, 'As': 3, 'Se': 2, 'Br': 1, 'Kr': 6, 'Rb': 6, 'Sr': 6, 'Y': 6, 'Zr': 6, 'Nb': 6, 'Mo': 6, 'Tc': 6, 'Ru': 6, 'Rh': 6, 'Pd': 6, 'Ag': 6, 'Cd': 6, 'In': 5, 'Sn': 4, 'Sb': 3, 'Te': 2, 'I': 1, 'Xe': 6, 'Cs': 6, 'Ba': 6, 'La': 6, 'Ce': 6, 'Pr': 6, 'Nd': 6, 'Pm': 6, 'Sm': 6, 'Eu': 6, 'Gd': 6, 'Tb': 6, 'Dy': 6, 'Ho': 6, 'Er': 6, 'Tm': 6, 'Yb': 6, 'Lu': 6, 'Hf': 6, 'Ta': 6, 'W': 6, 'Re': 6, 'Os': 6, 'Ir': 6, 'Pt': 6, 'Au': 6, 'Hg': 6, 'Tl': 5, 'Pb': 4, 'Bi': 3, 'Th': 6, 'U': 6}, 'Number_of_unfilled_d_valence_electrons': {'H': 10, 'He': 10, 'Li': 10, 'Be': 10, 'B': 10, 'C': 10, 'N': 10, 'O': 10, 'F': 10, 'Ne': 10, 'Na': 10, 'Mg': 10, 'Al': 10, 'Si': 10, 'P': 10, 'S': 10, 'Cl': 10, 'Ar': 10, 'K': 10, 'Ca': 10, 'Sc': 9, 'Ti': 8, 'V': 7, 'Cr': 5, 'Mn': 5, 'Fe': 4, 'Co': 3, 'Ni': 2, 'Cu': 0, 'Zn': 0, 'Ga': 10, 'Ge': 10, 'As': 10, 'Se': 10, 'Br': 10, 'Kr': 10, 'Rb': 10, 'Sr': 10, 'Y': 9, 'Zr': 8, 'Nb': 6, 'Mo': 5, 'Tc': 5, 'Ru': 3, 'Rh': 2, 'Pd': 0, 'Ag': 0, 'Cd': 0, 'In': 0, 'Sn': 0, 'Sb': 0, 'Te': 0, 'I': 0, 'Xe': 10, 'Cs': 10, 'Ba': 10, 'La': 9, 'Ce': 9, 'Pr': 10, 'Nd': 10, 'Pm': 10, 'Sm': 10, 'Eu': 10, 'Gd': 9, 'Tb': 10, 'Dy': 10, 'Ho': 10, 'Er': 10, 'Tm': 10, 'Yb': 10, 'Lu': 9, 'Hf': 8, 'Ta': 7, 'W': 6, 'Re': 5, 'Os': 4, 'Ir': 3, 'Pt': 1, 'Au': 0, 'Hg': 0, 'Tl': 0, 'Pb': 0, 'Bi': 0, 'Th': 8, 'U': 9}, 'Number_of_unfilled_f_valence_electrons': {'H': 14, 'He': 14, 'Li': 14, 'Be': 14, 'B': 14, 'C': 14, 'N': 14, 'O': 14, 'F': 14, 'Ne': 14, 'Na': 14, 'Mg': 14, 'Al': 14, 'Si': 14, 'P': 14, 'S': 14, 'Cl': 14, 'Ar': 14, 'K': 14, 'Ca': 14, 'Sc': 14, 'Ti': 14, 'V': 14, 'Cr': 14, 'Mn': 14, 'Fe': 14, 'Co': 14, 'Ni': 14, 'Cu': 14, 'Zn': 14, 'Ga': 14, 'Ge': 14, 'As': 14, 'Se': 14, 'Br': 14, 'Kr': 14, 'Rb': 14, 'Sr': 14, 'Y': 14, 'Zr': 14, 'Nb': 14, 'Mo': 14, 'Tc': 14, 'Ru': 14, 'Rh': 14, 'Pd': 14, 'Ag': 14, 'Cd': 14, 'In': 14, 'Sn': 14, 'Sb': 14, 'Te': 14, 'I': 14, 'Xe': 14, 'Cs': 14, 'Ba': 14, 'La': 14, 'Ce': 13, 'Pr': 11, 'Nd': 10, 'Pm': 9, 'Sm': 8, 'Eu': 7, 'Gd': 7, 'Tb': 5, 'Dy': 4, 'Ho': 3, 'Er': 2, 'Tm': 1, 'Yb': 0, 'Lu': 0, 'Hf': 0, 'Ta': 0, 'W': 0, 'Re': 0, 'Os': 0, 'Ir': 0, 'Pt': 0, 'Au': 0, 'Hg': 0, 'Tl': 0, 'Pb': 0, 'Bi': 0, 'Th': 14, 'U': 11}, 'outer_shell_electrons': {'H': 1, 'He': 0, 'Li': 1, 'Be': 2, 'B': 3, 'C': 4, 'N': 5, 'O': 6, 'F': 7, 'Ne': 0, 'Na': 1, 'Mg': 2, 'Al': 3, 'Si': 4, 'P': 5, 'S': 6, 'Cl': 7, 'Ar': 0, 'K': 1, 'Ca': 2, 'Sc': 2, 'Ti': 2, 'V': 2, 'Cr': 1, 'Mn': 2, 'Fe': 2, 'Co': 2, 'Ni': 2, 'Cu': 1, 'Zn': 2, 'Ga': 3, 'Ge': 4, 'As': 5, 'Se': 6, 'Br': 7, 'Kr': 0, 'Rb': 1, 'Sr': 2, 'Y': 2, 'Zr': 2, 'Nb': 1, 'Mo': 1, 'Tc': 2, 'Ru': 1, 'Rh': 1, 'Pd': 0, 'Ag': 1, 'Cd': 2, 'In': 2, 'Sn': 2, 'Sb': 2, 'Te': 2, 'I': 7, 'Xe': 0, 'Cs': 1, 'Ba': 2, 'La': 2, 'Ce': 2, 'Pr': 2, 'Nd': 2, 'Pm': 2, 'Sm': 2, 'Eu': 2, 'Gd': 2, 'Tb': 2, 'Dy': 2, 'Ho': 2, 'Er': 2, 'Tm': 2, 'Yb': 2, 'Lu': 2, 'Hf': 2, 'Ta': 2, 'W': 2, 'Re': 2, 'Os': 2, 'Ir': 2, 'Pt': 1, 'Au': 1, 'Hg': 2, 'Tl': 3, 'Pb': 4, 'Bi': 5, 'Th': 2, 'U': 2}, '1st_ionization_potential_(kJ/mol)': {'H': 1312, 'He': 2372, 'Li': 520, 'Be': 899, 'B': 801, 'C': 1086, 'N': 1402, 'O': 1314, 'F': 1681, 'Ne': 2081, 'Na': 496, 'Mg': 738, 'Al': 578, 'Si': 787, 'P': 1012, 'S': 1000, 'Cl': 1251, 'Ar': 1521, 'K': 419, 'Ca': 590, 'Sc': 633, 'Ti': 659, 'V': 651, 'Cr': 653, 'Mn': 717, 'Fe': 762, 'Co': 760, 'Ni': 737, 'Cu': 745, 'Zn': 906, 'Ga': 579, 'Ge': 762, 'As': 947, 'Se': 941, 'Br': 1140, 'Kr': 1351, 'Rb': 403, 'Sr': 549, 'Y': 600, 'Zr': 640, 'Nb': 652, 'Mo': 684, 'Tc': 702, 'Ru': 710, 'Rh': 720, 'Pd': 804, 'Ag': 731, 'Cd': 868, 'In': 558, 'Sn': 709, 'Sb': 834, 'Te': 869, 'I': 1008, 'Xe': 1170, 'Cs': 376, 'Ba': 503, 'La': 538, 'Ce': 534, 'Pr': 527, 'Nd': 533, 'Pm': 535, 'Sm': 545, 'Eu': 547, 'Gd': 593, 'Tb': 569, 'Dy': 573, 'Ho': 581, 'Er': 589, 'Tm': 597, 'Yb': 603, 'Lu': 524, 'Hf': 659, 'Ta': 761, 'W': 770, 'Re': 760, 'Os': 839, 'Ir': 878, 'Pt': 868, 'Au': 890, 'Hg': 1007, 'Tl': 589, 'Pb': 716, 'Bi': 703, 'Th': 587, 'U': 598}, 'polarizability(A^3)': {'H': 0.7, 'He': 0.198, 'Li': 24.3, 'Be': 5.6, 'B': 3.0, 'C': 1.8, 'N': 1.1, 'O': 0.7929999999999999, 'F': 0.634, 'Ne': 0.396, 'Na': 23.6, 'Mg': 10.6, 'Al': 8.3, 'Si': 5.4, 'P': 3.6, 'S': 2.9, 'Cl': 2.2, 'Ar': 1.5859999999999999, 'K': 43.4, 'Ca': 22.8, 'Sc': 17.8, 'Ti': 14.6, 'V': 12.4, 'Cr': 11.6, 'Mn': 9.4, 'Fe': 8.4, 'Co': 7.5, 'Ni': 6.8, 'Cu': 6.7, 'Zn': 6.4, 'Ga': 8.1, 'Ge': 6.1, 'As': 4.3, 'Se': 3.8, 'Br': 3.1, 'Kr': 2.5, 'Rb': 47.3, 'Sr': 27.6, 'Y': 22.7, 'Zr': 17.9, 'Nb': 15.7, 'Mo': 12.8, 'Tc': 11.4, 'Ru': 9.6, 'Rh': 8.6, 'Pd': 4.8, 'Ag': 7.9, 'Cd': 7.2, 'In': 9.7, 'Sn': 7.7, 'Sb': 6.6, 'Te': 5.5, 'I': 5.0, 'Xe': 4.0, 'Cs': 59.6, 'Ba': 39.7, 'La': 31.1, 'Ce': 29.6, 'Pr': 28.2, 'Nd': 31.4, 'Pm': 30.1, 'Sm': 28.8, 'Eu': 27.7, 'Gd': 23.5, 'Tb': 25.5, 'Dy': 24.5, 'Ho': 23.6, 'Er': 22.7, 'Tm': 21.8, 'Yb': 21.0, 'Lu': 21.9, 'Hf': 16.2, 'Ta': 13.1, 'W': 11.1, 'Re': 9.7, 'Os': 8.5, 'Ir': 7.6, 'Pt': 6.5, 'Au': 6.1, 'Hg': 5.4, 'Tl': 7.6, 'Pb': 6.8, 'Bi': 7.4, 'Th': 32.1, 'U': 27.4}, 'Melting_point_(K)': {'H': 14.05, 'He': 0.95, 'Li': 453.65, 'Be': 1551.15, 'B': 2352.15, 'C': 3640.15, 'N': 63.25, 'O': 54.75, 'F': 53.35, 'Ne': 24.45, 'Na': 370.95, 'Mg': 922.15, 'Al': 933.15, 'Si': 1683.15, 'P': 317.25, 'S': 385.95, 'Cl': 172.15, 'Ar': 83.95, 'K': 336.4, 'Ca': 1112.15, 'Sc': 1814.15, 'Ti': 1933.15, 'V': 2163.15, 'Cr': 2130.15, 'Mn': 1517.15, 'Fe': 1808.15, 'Co': 1768.15, 'Ni': 1726.15, 'Cu': 1356.15, 'Zn': 692.75, 'Ga': 302.95, 'Ge': 1220.55, 'As': 1090.15, 'Se': 490.15, 'Br': 265.95, 'Kr': 116.15, 'Rb': 312.05, 'Sr': 1042.15, 'Y': 1796.15, 'Zr': 2125.15, 'Nb': 2741.15, 'Mo': 2890.15, 'Tc': 2445.15, 'Ru': 2583.15, 'Rh': 2239.15, 'Pd': 1827.15, 'Ag': 1235.15, 'Cd': 594.05, 'In': 429.75, 'Sn': 505.15, 'Sb': 904.15, 'Te': 722.65, 'I': 386.65, 'Xe': 161.35, 'Cs': 301.55, 'Ba': 998.15, 'La': 1193.15, 'Ce': 1071.15, 'Pr': 1204.15, 'Nd': 1289.15, 'Pm': 1315.15, 'Sm': 1347.15, 'Eu': 1095.15, 'Gd': 1586.15, 'Tb': 1638.15, 'Dy': 1685.15, 'Ho': 1747.15, 'Er': 1802.15, 'Tm': 1818.15, 'Yb': 1092.15, 'Lu': 1936.15, 'Hf': 2500.15, 'Ta': 3269.15, 'W': 3683.15, 'Re': 3453.15, 'Os': 3318.15, 'Ir': 2683.15, 'Pt': 2045.15, 'Au': 1337.15, 'Hg': 234.25, 'Tl': 576.15, 'Pb': 600.65, 'Bi': 544.15, 'Th': 2023.15, 'U': 1405.15}, 'Boiling_Point_(K)': {'H': 20.25, 'He': 4.25, 'Li': 1615.15, 'Be': 3243.15, 'B': 4275.0, 'C': 5100.15, 'N': 77.35, 'O': 90.15, 'F': 85.05, 'Ne': 25.15, 'Na': 1156.15, 'Mg': 1363.15, 'Al': 2740.15, 'Si': 2628.15, 'P': 553.15, 'S': 717.85, 'Cl': 238.55, 'Ar': 87.45, 'K': 1033.15, 'Ca': 1757.15, 'Sc': 3105.15, 'Ti': 3560.15, 'V': 3653.15, 'Cr': 2945.15, 'Mn': 2235.15, 'Fe': 3023.15, 'Co': 3143.15, 'Ni': 3003.15, 'Cu': 2840.15, 'Zn': 1179.15, 'Ga': 2676.15, 'Ge': 3103.15, 'As': 890.15, 'Se': 958.15, 'Br': 331.95, 'Kr': 121.15, 'Rb': 959.15, 'Sr': 1657.15, 'Y': 3610.15, 'Zr': 4650.15, 'Nb': 5015.15, 'Mo': 4885.15, 'Tc': 5150.15, 'Ru': 4173.15, 'Rh': 4000.15, 'Pd': 3413.15, 'Ag': 2485.15, 'Cd': 1038.15, 'In': 2353.15, 'Sn': 2543.15, 'Sb': 2223.15, 'Te': 1262.95, 'I': 457.15, 'Xe': 166.05, 'Cs': 942.15, 'Ba': 1913.15, 'La': 3727.15, 'Ce': 3530.15, 'Pr': 3290.15, 'Nd': 3400.15, 'Pm': 3273.15, 'Sm': 2067.15, 'Eu': 1802.15, 'Gd': 3546.15, 'Tb': 3503.15, 'Dy': 2840.15, 'Ho': 2973.15, 'Er': 3141.15, 'Tm': 2223.15, 'Yb': 1469.15, 'Lu': 3675.15, 'Hf': 4873.15, 'Ta': 5698.15, 'W': 5933.15, 'Re': 5873.15, 'Os': 5303.15, 'Ir': 4403.15, 'Pt': 4100.15, 'Au': 3353.15, 'Hg': 630.15, 'Tl': 1730.15, 'Pb': 2013.15, 'Bi': 1833.15, 'Th': 5063.15, 'U': 4091.15}, 'Density_(g/mL)': {'H': 6.99e-05, 'He': 0.00017900000000000001, 'Li': 0.5429999999999999, 'Be': 1.85, 'B': 2.34, 'C': 2.25, 'N': 0.00125, 'O': 0.00143, 'F': 0.0017, 'Ne': 0.0009, 'Na': 0.971, 'Mg': 1.74, 'Al': 2.7, 'Si': 2.33, 'P': 1.82, 'S': 2.07, 'Cl': 0.00321, 'Ar': 0.0017800000000000001, 'K': 0.86, 'Ca': 1.55, 'Sc': 2.99, 'Ti': 4.54, 'V': 6.11, 'Cr': 7.19, 'Mn': 7.43, 'Fe': 7.86, 'Co': 8.9, 'Ni': 8.9, 'Cu': 8.96, 'Zn': 7.13, 'Ga': 5.9, 'Ge': 5.32, 'As': 5.73, 'Se': 4.79, 'Br': 3.12, 'Kr': 0.00374, 'Rb': 1.53, 'Sr': 2.54, 'Y': 4.47, 'Zr': 6.51, 'Nb': 8.57, 'Mo': 10.2, 'Tc': 11.5, 'Ru': 12.4, 'Rh': 12.4, 'Pd': 12.0, 'Ag': 10.5, 'Cd': 8.65, 'In': 7.31, 'Sn': 7.31, 'Sb': 6.69, 'Te': 6.24, 'I': 4.93, 'Xe': 0.00589, 'Cs': 1.87, 'Ba': 3.5, 'La': 6.15, 'Ce': 6.66, 'Pr': 6.77, 'Nd': 7.0, 'Pm': 7.26, 'Sm': 7.52, 'Eu': 5.24, 'Gd': 7.9, 'Tb': 8.23, 'Dy': 8.55, 'Ho': 8.8, 'Er': 9.07, 'Tm': 9.32, 'Yb': 6.97, 'Lu': 9.84, 'Hf': 13.3, 'Ta': 16.6, 'W': 19.3, 'Re': 21.0, 'Os': 22.6, 'Ir': 22.4, 'Pt': 21.4, 'Au': 19.3, 'Hg': 13.5, 'Tl': 11.9, 'Pb': 11.4, 'Bi': 9.75, 'Th': 11.7, 'U': 19.0}, 'specific_heat_(J/g_K)_': {'H': 14.304, 'He': 5.193, 'Li': 3.6, 'Be': 1.82, 'B': 1.02, 'C': 0.71, 'N': 1.04, 'O': 0.92, 'F': 0.82, 'Ne': 0.904, 'Na': 1.23, 'Mg': 1.02, 'Al': 0.9, 'Si': 0.71, 'P': 0.77, 'S': 0.71, 'Cl': 0.48, 'Ar': 0.52, 'K': 0.75, 'Ca': 0.63, 'Sc': 0.6, 'Ti': 0.52, 'V': 0.49, 'Cr': 0.45, 'Mn': 0.48, 'Fe': 0.44, 'Co': 0.42, 'Ni': 0.44, 'Cu': 0.38, 'Zn': 0.39, 'Ga': 0.37, 'Ge': 0.32, 'As': 0.33, 'Se': 0.32, 'Br': 0.473, 'Kr': 0.248, 'Rb': 0.363, 'Sr': 0.3, 'Y': 0.3, 'Zr': 0.27, 'Nb': 0.26, 'Mo': 0.25, 'Tc': 0.21, 'Ru': 0.23800000000000002, 'Rh': 0.242, 'Pd': 0.24, 'Ag': 0.235, 'Cd': 0.23, 'In': 0.23, 'Sn': 0.22699999999999998, 'Sb': 0.21, 'Te': 0.2, 'I': 0.214, 'Xe': 0.158, 'Cs': 0.24, 'Ba': 0.204, 'La': 0.19, 'Ce': 0.19, 'Pr': 0.19, 'Nd': 0.19, 'Pm': 0.18, 'Sm': 0.2, 'Eu': 0.18, 'Gd': 0.23, 'Tb': 0.18, 'Dy': 0.17, 'Ho': 0.16, 'Er': 0.17, 'Tm': 0.16, 'Yb': 0.15, 'Lu': 0.15, 'Hf': 0.14, 'Ta': 0.14, 'W': 0.13, 'Re': 0.13, 'Os': 0.13, 'Ir': 0.13, 'Pt': 0.13, 'Au': 0.128, 'Hg': 0.139, 'Tl': 0.13, 'Pb': 0.13, 'Bi': 0.12, 'Th': 0.12, 'U': 0.12}, 'heat_of_fusion_(kJ/mol)_': {'H': 0.5868, 'He': 0.02, 'Li': 3.0, 'Be': 7.95, 'B': 50.2, 'C': 105.0, 'N': 0.3604, 'O': 0.22259, 'F': 0.2552, 'Ne': 0.3317, 'Na': 2.5980000000000003, 'Mg': 8.954, 'Al': 10.79, 'Si': 50.55, 'P': 0.657, 'S': 1.7175, 'Cl': 3.23, 'Ar': 1.188, 'K': 2.334, 'Ca': 8.54, 'Sc': 14.1, 'Ti': 15.45, 'V': 20.9, 'Cr': 16.9, 'Mn': 12.05, 'Fe': 13.8, 'Co': 16.19, 'Ni': 17.47, 'Cu': 13.05, 'Zn': 7.322, 'Ga': 5.59, 'Ge': 36.94, 'As': 27.7, 'Se': 6.694, 'Br': 5.2860000000000005, 'Kr': 1.6380000000000001, 'Rb': 2.1919999999999997, 'Sr': 8.3, 'Y': 11.4, 'Zr': 16.9, 'Nb': 26.4, 'Mo': 32.0, 'Tc': 24.0, 'Ru': 24.0, 'Rh': 21.5, 'Pd': 17.6, 'Ag': 11.3, 'Cd': 6.192, 'In': 3.263, 'Sn': 7.029, 'Sb': 19.87, 'Te': 17.49, 'I': 7.824, 'Xe': 2.2969999999999997, 'Cs': 2.092, 'Ba': 7.75, 'La': 6.2, 'Ce': 5.46, 'Pr': 6.89, 'Nd': 7.14, 'Pm': 7.88, 'Sm': 8.63, 'Eu': 9.21, 'Gd': 10.05, 'Tb': 10.8, 'Dy': 11.06, 'Ho': 12.2, 'Er': 19.9, 'Tm': 16.84, 'Yb': 7.66, 'Lu': 18.6, 'Hf': 24.06, 'Ta': 31.6, 'W': 35.4, 'Re': 33.2, 'Os': 31.8, 'Ir': 26.1, 'Pt': 19.6, 'Au': 12.55, 'Hg': 2.295, 'Tl': 4.1419999999999995, 'Pb': 4.7989999999999995, 'Bi': 11.3, 'Th': 16.1, 'U': 14.0}, 'heat_of_vaporization_(kJ/mol)_': {'H': 0.44936000000000004, 'He': 0.0845, 'Li': 145.92, 'Be': 292.4, 'B': 489.7, 'C': 355.8, 'N': 2.7928, 'O': 3.4099, 'F': 3.2698, 'Ne': 1.7326, 'Na': 96.96, 'Mg': 127.4, 'Al': 293.4, 'Si': 384.22, 'P': 12.129000000000001, 'S': 9.8, 'Cl': 10.2, 'Ar': 6.447, 'K': 79.87, 'Ca': 153.3, 'Sc': 314.2, 'Ti': 421.0, 'V': 453.0, 'Cr': 344.3, 'Mn': 226.0, 'Fe': 349.6, 'Co': 376.5, 'Ni': 370.4, 'Cu': 300.3, 'Zn': 115.3, 'Ga': 258.7, 'Ge': 330.9, 'As': 34.76, 'Se': 37.7, 'Br': 15.437999999999999, 'Kr': 9.029, 'Rb': 72.21600000000001, 'Sr': 144.0, 'Y': 363.0, 'Zr': 582.0, 'Nb': 682.0, 'Mo': 598.0, 'Tc': 660.0, 'Ru': 595.0, 'Rh': 493.0, 'Pd': 357.0, 'Ag': 250.58, 'Cd': 99.57, 'In': 231.5, 'Sn': 295.8, 'Sb': 77.14, 'Te': 52.55, 'I': 20.752, 'Xe': 12.636, 'Cs': 67.74, 'Ba': 142.0, 'La': 414.0, 'Ce': 414.0, 'Pr': 296.8, 'Nd': 273.0, 'Pm': 214.0, 'Sm': 166.4, 'Eu': 143.5, 'Gd': 359.4, 'Tb': 330.9, 'Dy': 230.1, 'Ho': 241.0, 'Er': 261.0, 'Tm': 191.0, 'Yb': 128.9, 'Lu': 355.9, 'Hf': 575.0, 'Ta': 743.0, 'W': 824.0, 'Re': 715.0, 'Os': 746.0, 'Ir': 604.0, 'Pt': 510.0, 'Au': 334.4, 'Hg': 59.229, 'Tl': 164.1, 'Pb': 177.7, 'Bi': 104.8, 'Th': 514.4, 'U': 477.0}, 'thermal_conductivity_(W/(m_K))_': {'H': 0.1815, 'He': 0.152, 'Li': 84.7, 'Be': 200.0, 'B': 27.0, 'C': 129.0, 'N': 0.02598, 'O': 0.026739999999999996, 'F': 0.0279, 'Ne': 0.0493, 'Na': 141.0, 'Mg': 156.0, 'Al': 237.0, 'Si': 148.0, 'P': 0.235, 'S': 0.26899999999999996, 'Cl': 0.0089, 'Ar': 0.01772, 'K': 102.4, 'Ca': 200.0, 'Sc': 15.8, 'Ti': 21.9, 'V': 30.7, 'Cr': 93.7, 'Mn': 7.82, 'Fe': 80.2, 'Co': 100.0, 'Ni': 90.7, 'Cu': 401.0, 'Zn': 116.0, 'Ga': 40.6, 'Ge': 59.9, 'As': 50.0, 'Se': 0.52, 'Br': 0.122, 'Kr': 0.00949, 'Rb': 58.2, 'Sr': 35.3, 'Y': 17.2, 'Zr': 22.7, 'Nb': 53.7, 'Mo': 138.0, 'Tc': 50.6, 'Ru': 117.0, 'Rh': 150.0, 'Pd': 71.8, 'Ag': 429.0, 'Cd': 96.8, 'In': 81.6, 'Sn': 66.6, 'Sb': 24.3, 'Te': 2.35, 'I': 0.449, 'Xe': 0.00569, 'Cs': 35.9, 'Ba': 18.4, 'La': 13.5, 'Ce': 11.4, 'Pr': 12.5, 'Nd': 16.5, 'Pm': 15.0, 'Sm': 13.3, 'Eu': 13.9, 'Gd': 10.6, 'Tb': 11.1, 'Dy': 10.7, 'Ho': 16.2, 'Er': 14.3, 'Tm': 16.8, 'Yb': 34.9, 'Lu': 16.4, 'Hf': 23.0, 'Ta': 57.5, 'W': 174.0, 'Re': 47.9, 'Os': 87.6, 'Ir': 147.0, 'Pt': 71.6, 'Au': 317.0, 'Hg': 8.34, 'Tl': 46.1, 'Pb': 35.3, 'Bi': 7.87, 'Th': 54.0, 'U': 27.6}, 'heat_atomization(kJ/mol)': {'H': 218, 'He': 0, 'Li': 161, 'Be': 324, 'B': 573, 'C': 717, 'N': 473, 'O': 249, 'F': 79, 'Ne': 0, 'Na': 109, 'Mg': 148, 'Al': 326, 'Si': 452, 'P': 315, 'S': 279, 'Cl': 121, 'Ar': 0, 'K': 90, 'Ca': 178, 'Sc': 378, 'Ti': 470, 'V': 514, 'Cr': 397, 'Mn': 281, 'Fe': 418, 'Co': 425, 'Ni': 430, 'Cu': 338, 'Zn': 131, 'Ga': 286, 'Ge': 377, 'As': 302, 'Se': 227, 'Br': 112, 'Kr': 0, 'Rb': 86, 'Sr': 164, 'Y': 423, 'Zr': 609, 'Nb': 726, 'Mo': 658, 'Tc': 677, 'Ru': 643, 'Rh': 556, 'Pd': 378, 'Ag': 284, 'Cd': 112, 'In': 243, 'Sn': 302, 'Sb': 262, 'Te': 197, 'I': 107, 'Xe': 0, 'Cs': 79, 'Ba': 180, 'La': 423, 'Ce': 419, 'Pr': 356, 'Nd': 328, 'Pm': 301, 'Sm': 207, 'Eu': 178, 'Gd': 398, 'Tb': 389, 'Dy': 291, 'Ho': 301, 'Er': 317, 'Tm': 232, 'Yb': 152, 'Lu': 427, 'Hf': 619, 'Ta': 782, 'W': 849, 'Re': 770, 'Os': 791, 'Ir': 665, 'Pt': 565, 'Au': 366, 'Hg': 61, 'Tl': 182, 'Pb': 196, 'Bi': 207, 'Th': 576, 'U': 490}, 'Cohesive_energy': {'H': 0.0, 'He': 0.0, 'Li': 1.63, 'Be': 3.32, 'B': 5.81, 'C': 7.37, 'N': 4.92, 'O': 2.62, 'F': 0.84, 'Ne': 0.02, 'Na': 1.113, 'Mg': 1.51, 'Al': 3.39, 'Si': 4.63, 'P': 3.43, 'S': 2.85, 'Cl': 1.4, 'Ar': 0.08, 'K': 0.934, 'Ca': 1.84, 'Sc': 3.9, 'Ti': 4.85, 'V': 5.31, 'Cr': 4.1, 'Mn': 2.92, 'Fe': 4.28, 'Co': 4.39, 'Ni': 4.44, 'Cu': 3.49, 'Zn': 1.35, 'Ga': 2.81, 'Ge': 3.85, 'As': 2.96, 'Se': 2.46, 'Br': 1.22, 'Kr': 0.11599999999999999, 'Rb': 0.852, 'Sr': 1.72, 'Y': 4.37, 'Zr': 6.25, 'Nb': 7.57, 'Mo': 6.82, 'Tc': 6.85, 'Ru': 6.74, 'Rh': 5.75, 'Pd': 3.89, 'Ag': 2.95, 'Cd': 1.16, 'In': 2.52, 'Sn': 3.14, 'Sb': 2.75, 'Te': 2.19, 'I': 1.11, 'Xe': 0.16, 'Cs': 0.804, 'Ba': 1.9, 'La': 4.47, 'Ce': 4.32, 'Pr': 3.7, 'Nd': 3.4, 'Pm': 0.0, 'Sm': 2.14, 'Eu': 1.86, 'Gd': 4.14, 'Tb': 4.05, 'Dy': 3.04, 'Ho': 3.14, 'Er': 3.29, 'Tm': 2.42, 'Yb': 1.6, 'Lu': 4.43, 'Hf': 6.44, 'Ta': 8.1, 'W': 8.9, 'Re': 8.03, 'Os': 8.17, 'Ir': 6.94, 'Pt': 5.84, 'Au': 3.81, 'Hg': 0.67, 'Tl': 1.88, 'Pb': 2.03, 'Bi': 2.18, 'Th': 6.2, 'U': 5.55}}
elem_props = pd.DataFrame(elem_dict)