import fractions
import functools
import re
from collections import OrderedDict
from typing import Dict, List, Tuple
import numpy as np
from scipy.spatial import ConvexHull
import ase.units as units
from ase.formula import Formula
_solvated: List[Tuple[str, Dict[str, int], float, bool, float]] = []
def parse_formula(formula):
aq = formula.endswith('(aq)')
if aq:
formula = formula[:-4]
charge = formula.count('+') - formula.count('-')
if charge:
formula = formula.rstrip('+-')
count = Formula(formula).count()
return count, charge, aq
def float2str(x):
f = fractions.Fraction(x).limit_denominator(100)
n = f.numerator
d = f.denominator
if abs(n / d - f) > 1e-6:
return f'{f:.3f}'
if d == 0:
return '0'
if f.denominator == 1:
return str(n)
return f'{f.numerator}/{f.denominator}'
[docs]def solvated(symbols):
"""Extract solvation energies from database.
symbols: str
Extract only those molecules that contain the chemical elements
given by the symbols string (plus water and H+).
Data from:
Johnson JW, Oelkers EH, Helgeson HC (1992)
Comput Geosci 18(7):899.
doi:10.1016/0098-3004(92)90029-Q
and:
Pourbaix M (1966)
Atlas of electrochemical equilibria in aqueous solutions.
No. v. 1 in Atlas of Electrochemical Equilibria in Aqueous Solutions.
Pergamon Press, New York.
Returns list of (name, energy) tuples.
"""
if isinstance(symbols, str):
symbols = Formula(symbols).count().keys()
if len(_solvated) == 0:
for line in _aqueous.splitlines():
energy, formula = line.split(',')
name = formula + '(aq)'
count, charge, aq = parse_formula(name)
energy = float(energy) * 0.001 * units.kcal / units.mol
_solvated.append((name, count, charge, aq, energy))
references = []
for name, count, charge, aq, energy in _solvated:
for symbol in count:
if symbol not in 'HO' and symbol not in symbols:
break
else:
references.append((name, energy))
return references
def bisect(A, X, Y, f):
a = []
for i in [0, -1]:
for j in [0, -1]:
if A[i, j] == -1:
A[i, j] = f(X[i], Y[j])
a.append(A[i, j])
if np.ptp(a) == 0:
A[:] = a[0]
return
if a[0] == a[1]:
A[0] = a[0]
if a[1] == a[3]:
A[:, -1] = a[1]
if a[3] == a[2]:
A[-1] = a[3]
if a[2] == a[0]:
A[:, 0] = a[2]
if not (A == -1).any():
return
i = len(X) // 2
j = len(Y) // 2
bisect(A[:i + 1, :j + 1], X[:i + 1], Y[:j + 1], f)
bisect(A[:i + 1, j:], X[:i + 1], Y[j:], f)
bisect(A[i:, :j + 1], X[i:], Y[:j + 1], f)
bisect(A[i:, j:], X[i:], Y[j:], f)
def print_results(results):
total_energy = 0.0
print('reference coefficient energy')
print('------------------------------------')
for name, coef, energy in results:
total_energy += coef * energy
if abs(coef) < 1e-7:
continue
print(f'{name:14}{float2str(coef):>10}{energy:12.3f}')
print('------------------------------------')
print(f'Total energy: {total_energy:22.3f}')
print('------------------------------------')
[docs]class Pourbaix:
def __init__(self, references, formula=None, T=300.0, **kwargs):
"""Pourbaix object.
references: list of (name, energy) tuples
Examples of names: ZnO2, H+(aq), H2O(aq), Zn++(aq), ...
formula: str
Stoichiometry. Example: ``'ZnO'``. Can also be given as
keyword arguments: ``Pourbaix(refs, Zn=1, O=1)``.
T: float
Temperature in Kelvin.
"""
if formula:
assert not kwargs
kwargs = parse_formula(formula)[0]
if 'O' not in kwargs:
kwargs['O'] = 0
if 'H' not in kwargs:
kwargs['H'] = 0
self.kT = units.kB * T
self.references = []
for name, energy in references:
if name == 'O':
continue
count, charge, aq = parse_formula(name)
if all(symbol in kwargs for symbol in count):
self.references.append((count, charge, aq, energy, name))
self.references.append(({}, -1, False, 0.0, 'e-')) # an electron
self.count = kwargs
self.N = {'e-': 0}
for symbol in kwargs:
if symbol not in self.N:
self.N[symbol] = len(self.N)
[docs] def decompose(self, U, pH, verbose=True, concentration=1e-6):
"""Decompose material.
U: float
Potential in V.
pH: float
pH value.
verbose: bool
Default is True.
concentration: float
Concentration of solvated references.
Returns optimal coefficients and energy:
>>> from ase.phasediagram import Pourbaix, solvated
>>> refs = solvated('CoO') + [
... ('Co', 0.0),
... ('CoO', -2.509),
... ('Co3O4', -9.402)]
>>> pb = Pourbaix(refs, Co=3, O=4)
>>> coefs, energy = pb.decompose(U=1.5, pH=0,
... concentration=1e-6,
... verbose=True)
0 HCoO2-(aq) -3.974
1 CoO2--(aq) -3.098
2 H2O(aq) -2.458
3 CoOH+(aq) -2.787
4 CoO(aq) -2.265
5 CoOH++(aq) -1.355
6 Co++(aq) -0.921
7 H+(aq) 0.000
8 Co+++(aq) 1.030
9 Co 0.000
10 CoO -2.509
11 Co3O4 -9.402
12 e- -1.500
reference coefficient energy
------------------------------------
H2O(aq) 4 -2.458
Co++(aq) 3 -0.921
H+(aq) -8 0.000
e- -2 -1.500
------------------------------------
Total energy: -9.596
------------------------------------
"""
alpha = np.log(10) * self.kT
entropy = -np.log(concentration) * self.kT
# We want to minimize np.dot(energies, x) under the constraints:
#
# np.dot(x, eq2) == eq1
#
# with bounds[i,0] <= x[i] <= bounds[i, 1].
#
# First two equations are charge and number of hydrogens, and
# the rest are the remaining species.
eq1 = [0] + list(self.count.values())
eq2 = []
energies = []
bounds = []
names = []
for count, charge, aq, energy, name in self.references:
eq = np.zeros(len(self.N))
eq[0] = charge
for symbol, n in count.items():
eq[self.N[symbol]] = n
eq2.append(eq)
if name in ['H2O(aq)', 'H+(aq)', 'e-']:
bounds.append((-np.inf, np.inf))
if name == 'e-':
energy = -U
elif name == 'H+(aq)':
energy = -pH * alpha
else:
bounds.append((0, np.inf))
if aq:
energy -= entropy
if verbose:
print('{:<5}{:10}{:10.3f}'.format(len(energies),
name, energy))
energies.append(energy)
names.append(name)
from scipy.optimize import linprog
result = linprog(c=energies,
A_eq=np.transpose(eq2),
b_eq=eq1,
bounds=bounds)
if verbose:
print_results(zip(names, result.x, energies))
return result.x, result.fun
[docs] def diagram(self, U, pH, plot=True, show=False, ax=None):
"""Calculate Pourbaix diagram.
U: list of float
Potentials in V.
pH: list of float
pH values.
plot: bool
Create plot.
show: bool
Open graphical window and show plot.
ax: matplotlib axes object
When creating plot, plot onto the given axes object.
If none given, plot onto the current one.
"""
a = np.empty((len(U), len(pH)), int)
a[:] = -1
colors = {}
f = functools.partial(self.colorfunction, colors=colors)
bisect(a, U, pH, f)
compositions = [None] * len(colors)
names = [ref[-1] for ref in self.references]
for indices, color in colors.items():
compositions[color] = ' + '.join(names[i] for i in indices
if names[i] not in
['H2O(aq)', 'H+(aq)', 'e-'])
text = []
for i, name in enumerate(compositions):
b = (a == i)
x = np.dot(b.sum(1), U) / b.sum()
y = np.dot(b.sum(0), pH) / b.sum()
name = re.sub(r'(\S)([+-]+)', r'\1$^{\2}$', name)
name = re.sub(r'(\d+)', r'$_{\1}$', name)
text.append((x, y, name))
if plot:
import matplotlib.cm as cm
import matplotlib.pyplot as plt
if ax is None:
ax = plt.gca()
# rasterized pcolormesh has a bug which leaves a tiny
# white border. Unrasterized pcolormesh produces
# unreasonably large files. Avoid this by using the more
# general imshow.
ax.imshow(a, cmap=cm.Accent,
extent=[min(pH), max(pH), min(U), max(U)],
origin='lower',
aspect='auto')
for x, y, name in text:
ax.text(y, x, name, horizontalalignment='center')
ax.set_xlabel('pH')
ax.set_ylabel('potential [V]')
ax.set_xlim(min(pH), max(pH))
ax.set_ylim(min(U), max(U))
if show:
plt.show()
return a, compositions, text
def colorfunction(self, U, pH, colors):
coefs, energy = self.decompose(U, pH, verbose=False)
indices = tuple(sorted(np.where(abs(coefs) > 1e-3)[0]))
color = colors.get(indices)
if color is None:
color = len(colors)
colors[indices] = color
return color
[docs]class PhaseDiagram:
def __init__(self, references, filter='', verbose=True):
"""Phase-diagram.
references: list of (name, energy) tuples
List of references. The energy must be the total energy and not
energy per atom. The names can also be dicts like
``{'Zn': 1, 'O': 2}`` which would be equivalent to ``'ZnO2'``.
filter: str or list of str
Use only those references that match the given filter.
Example: ``filter='ZnO'`` will select those that
contain zinc or oxygen.
verbose: bool
Write information.
"""
if not references:
raise ValueError("You must provide a non-empty list of references"
" for the phase diagram! "
"You have provided '{}'".format(references))
filter = parse_formula(filter)[0]
self.verbose = verbose
self.species = OrderedDict()
self.references = []
for name, energy in references:
if isinstance(name, str):
count = parse_formula(name)[0]
else:
count = name
if filter and any(symbol not in filter for symbol in count):
continue
if not isinstance(name, str):
name = Formula.from_dict(count).format('metal')
natoms = 0
for symbol, n in count.items():
natoms += n
if symbol not in self.species:
self.species[symbol] = len(self.species)
self.references.append((count, energy, name, natoms))
ns = len(self.species)
self.symbols = [None] * ns
for symbol, id in self.species.items():
self.symbols[id] = symbol
if verbose:
print('Species:', ', '.join(self.symbols))
print('References:', len(self.references))
for i, (count, energy, name, natoms) in enumerate(self.references):
print(f'{i:<5}{name:10}{energy:10.3f}')
self.points = np.zeros((len(self.references), ns + 1))
for s, (count, energy, name, natoms) in enumerate(self.references):
for symbol, n in count.items():
self.points[s, self.species[symbol]] = n / natoms
self.points[s, -1] = energy / natoms
if len(self.points) == ns:
# Simple case that qhull would choke on:
self.simplices = np.arange(ns).reshape((1, ns))
self.hull = np.ones(ns, bool)
elif ns == 1:
# qhull also doesn't like ns=1:
i = self.points[:, 1].argmin()
self.simplices = np.array([[i]])
self.hull = np.zeros(len(self.points), bool)
self.hull[i] = True
else:
hull = ConvexHull(self.points[:, 1:])
# Find relevant simplices:
ok = hull.equations[:, -2] < 0
self.simplices = hull.simplices[ok]
# Create a mask for those points that are on the convex hull:
self.hull = np.zeros(len(self.points), bool)
for simplex in self.simplices:
self.hull[simplex] = True
if verbose:
print('Simplices:', len(self.simplices))
[docs] def decompose(self, formula=None, **kwargs):
"""Find the combination of the references with the lowest energy.
formula: str
Stoichiometry. Example: ``'ZnO'``. Can also be given as
keyword arguments: ``decompose(Zn=1, O=1)``.
Example::
pd = PhaseDiagram(...)
pd.decompose(Zn=1, O=3)
Returns energy, indices of references and coefficients."""
if formula:
assert not kwargs
kwargs = parse_formula(formula)[0]
point = np.zeros(len(self.species))
N = 0
for symbol, n in kwargs.items():
point[self.species[symbol]] = n
N += n
# Find coordinates within each simplex:
X = self.points[self.simplices, 1:-1] - point[1:] / N
# Find the simplex with positive coordinates that sum to
# less than one:
eps = 1e-14
for i, Y in enumerate(X):
try:
x = np.linalg.solve((Y[1:] - Y[:1]).T, -Y[0])
except np.linalg.linalg.LinAlgError:
continue
if (x > -eps).all() and x.sum() < 1 + eps:
break
else:
assert False, X
indices = self.simplices[i]
points = self.points[indices]
scaledcoefs = [1 - x.sum()]
scaledcoefs.extend(x)
energy = N * np.dot(scaledcoefs, points[:, -1])
coefs = []
results = []
for coef, s in zip(scaledcoefs, indices):
count, e, name, natoms = self.references[s]
coef *= N / natoms
coefs.append(coef)
results.append((name, coef, e))
if self.verbose:
print_results(results)
return energy, indices, np.array(coefs)
[docs] def plot(self, ax=None, dims=None, show=False, **plotkwargs):
"""Make 2-d or 3-d plot of datapoints and convex hull.
Default is 2-d for 2- and 3-component diagrams and 3-d for a
4-component diagram.
"""
import matplotlib.pyplot as plt
N = len(self.species)
if dims is None:
if N <= 3:
dims = 2
else:
dims = 3
if ax is None:
projection = None
if dims == 3:
projection = '3d'
from mpl_toolkits.mplot3d import Axes3D
Axes3D # silence pyflakes
fig = plt.figure()
ax = fig.add_subplot(projection=projection)
else:
if dims == 3 and not hasattr(ax, 'set_zlim'):
raise ValueError('Cannot make 3d plot unless axes projection '
'is 3d')
if dims == 2:
if N == 2:
self.plot2d2(ax, **plotkwargs)
elif N == 3:
self.plot2d3(ax)
else:
raise ValueError('Can only make 2-d plots for 2 and 3 '
'component systems!')
else:
if N == 3:
self.plot3d3(ax)
elif N == 4:
self.plot3d4(ax)
else:
raise ValueError('Can only make 3-d plots for 3 and 4 '
'component systems!')
if show:
plt.show()
return ax
def plot2d2(self, ax=None,
only_label_simplices=False, only_plot_simplices=False):
x, e = self.points[:, 1:].T
names = [re.sub(r'(\d+)', r'$_{\1}$', ref[2])
for ref in self.references]
hull = self.hull
simplices = self.simplices
xlabel = self.symbols[1]
ylabel = 'energy [eV/atom]'
if ax:
for i, j in simplices:
ax.plot(x[[i, j]], e[[i, j]], '-b')
ax.plot(x[hull], e[hull], 'sg')
if not only_plot_simplices:
ax.plot(x[~hull], e[~hull], 'or')
if only_plot_simplices or only_label_simplices:
x = x[self.hull]
e = e[self.hull]
names = [name for name, h in zip(names, self.hull) if h]
for a, b, name in zip(x, e, names):
ax.text(a, b, name, ha='center', va='top')
ax.set_xlabel(xlabel)
ax.set_ylabel(ylabel)
return (x, e, names, hull, simplices, xlabel, ylabel)
def plot2d3(self, ax=None):
x, y = self.points[:, 1:-1].T.copy()
x += y / 2
y *= 3**0.5 / 2
names = [re.sub(r'(\d+)', r'$_{\1}$', ref[2])
for ref in self.references]
hull = self.hull
simplices = self.simplices
if ax:
for i, j, k in simplices:
ax.plot(x[[i, j, k, i]], y[[i, j, k, i]], '-b')
ax.plot(x[hull], y[hull], 'og')
ax.plot(x[~hull], y[~hull], 'sr')
for a, b, name in zip(x, y, names):
ax.text(a, b, name, ha='center', va='top')
return (x, y, names, hull, simplices)
def plot3d3(self, ax):
x, y, e = self.points[:, 1:].T
ax.scatter(x[self.hull], y[self.hull], e[self.hull],
c='g', marker='o')
ax.scatter(x[~self.hull], y[~self.hull], e[~self.hull],
c='r', marker='s')
for a, b, c, ref in zip(x, y, e, self.references):
name = re.sub(r'(\d+)', r'$_{\1}$', ref[2])
ax.text(a, b, c, name, ha='center', va='bottom')
for i, j, k in self.simplices:
ax.plot(x[[i, j, k, i]],
y[[i, j, k, i]],
zs=e[[i, j, k, i]], c='b')
ax.set_xlim3d(0, 1)
ax.set_ylim3d(0, 1)
ax.view_init(azim=115, elev=30)
ax.set_xlabel(self.symbols[1])
ax.set_ylabel(self.symbols[2])
ax.set_zlabel('energy [eV/atom]')
def plot3d4(self, ax):
x, y, z = self.points[:, 1:-1].T
a = x / 2 + y + z / 2
b = 3**0.5 * (x / 2 + y / 6)
c = (2 / 3)**0.5 * z
ax.scatter(a[self.hull], b[self.hull], c[self.hull],
c='g', marker='o')
ax.scatter(a[~self.hull], b[~self.hull], c[~self.hull],
c='r', marker='s')
for x, y, z, ref in zip(a, b, c, self.references):
name = re.sub(r'(\d+)', r'$_{\1}$', ref[2])
ax.text(x, y, z, name, ha='center', va='bottom')
for i, j, k, w in self.simplices:
ax.plot(a[[i, j, k, i, w, k, j, w]],
b[[i, j, k, i, w, k, j, w]],
zs=c[[i, j, k, i, w, k, j, w]], c='b')
ax.set_xlim3d(0, 1)
ax.set_ylim3d(0, 1)
ax.set_zlim3d(0, 1)
ax.view_init(azim=115, elev=30)
_aqueous = """\
-525700,SiF6--
-514100,Rh(SO4)3----
-504800,Ru(SO4)3----
-499900,Pd(SO4)3----
-495200,Ru(SO4)3---
-485700,H4P2O7
-483700,Rh(SO4)3---
-483600,H3P2O7-
-480400,H2P2O7--
-480380,Pt(SO4)3----
-471400,HP2O7---
-458700,P2O7----
-447500,LaF4-
-437600,LaH2PO4++
-377900,LaF3
-376299,Ca(HSiO3)+
-370691,BeF4--
-355400,BF4-
-353025,Mg(HSiO3)+
-346900,LaSO4+
-334100,Rh(SO4)2--
-325400,Ru(SO4)2--
-319640,Pd(SO4)2--
-317900,Ru(SO4)2-
-312970,Cr2O7--
-312930,CaSO4
-307890,NaHSiO3
-307800,LaF2+
-307000,LaHCO3++
-306100,Rh(SO4)2-
-302532,BeF3-
-300670,Pt(SO4)2--
-299900,LaCO3+
-289477,MgSO4
-288400,LaCl4-
-281500,HZrO3-
-279200,HHfO3-
-276720,Sr(HCO3)+
-275700,Ba(HCO3)+
-273830,Ca(HCO3)+
-273100,H3PO4
-270140,H2PO4-
-266500,S2O8--
-264860,Sr(CO3)
-264860,SrCO3
-263830,Ba(CO3)
-263830,BaCO3
-262850,Ca(CO3)
-262850,CaCO3
-260310,HPO4--
-257600,LaCl3
-250200,Mg(HCO3)+
-249200,H3VO4
-248700,S4O6--
-246640,KSO4-
-243990,H2VO4-
-243500,PO4---
-243400,KHSO4
-242801,HSiO3-
-241700,HYO2
-241476,NaSO4-
-239700,HZrO2+
-239300,LaO2H
-238760,Mg(CO3)
-238760,MgCO3
-237800,HHfO2+
-236890,Ag(CO3)2---
-236800,HNbO3
-236600,LaF++
-235640,MnSO4
-233400,ZrO2
-233000,HVO4--
-231600,HScO2
-231540,B(OH)3
-231400,HfO2
-231386,BeF2
-231000,S2O6--
-229000,S3O6--
-229000,S5O6--
-228460,HTiO3-
-227400,YO2-
-227100,NbO3-
-226700,LaCl2+
-223400,HWO4-
-221700,LaO2-
-218500,WO4--
-218100,ScO2-
-214900,VO4---
-210000,YOH++
-208900,LaOH++
-207700,HAlO2
-206400,HMoO4-
-204800,H3PO3
-202350,H2PO3-
-202290,SrF+
-201807,BaF+
-201120,BaF+
-200400,MoO4--
-200390,CaF+
-199190,SiO2
-198693,AlO2-
-198100,YO+
-195900,LaO+
-195800,LaCl++
-194000,CaCl2
-194000,HPO3--
-191300,LaNO3++
-190400,ZrOH+++
-189000,HfOH+++
-189000,S2O5--
-187600,ZrO++
-186000,HfO++
-183700,HCrO4-
-183600,ScO+
-183100,H3AsO4
-180630,HSO4-
-180010,H2AsO4-
-177930,SO4--
-177690,MgF+
-174800,CrO4--
-173300,SrOH+
-172300,BaOH+
-172200,HBeO2-
-171300,CaOH+
-170790,HAsO4--
-166000,ReO4-
-165800,SrCl+
-165475,Al(OH)++
-165475,AlOH++
-164730,BaCl+
-164000,La+++
-163800,Y+++
-163100,CaCl+
-162240,BO2-
-158493,BeF+
-158188,AlO+
-155700,VOOH+
-155164,CdF2
-154970,AsO4---
-153500,Rh(SO4)
-152900,BeO2--
-152370,HSO5-
-151540,RuCl6---
-149255,MgOH+
-147400,H2S2O4
-146900,HS2O4-
-146081,CdCl4--
-145521,BeCl2
-145200,Ru(SO4)
-145056,PbF2
-143500,S2O4--
-140330,H2AsO3-
-140300,VO2+
-140282,HCO3-
-140200,Sc+++
-139900,BeOH+
-139700,MgCl+
-139200,Ru(SO4)+
-139000,Pd(SO4)
-138160,HF2-
-138100,HCrO2
-138000,TiO++
-137300,HGaO2
-136450,RbF
-134760,Sr++
-134030,Ba++
-133270,Zr++++
-133177,PbCl4--
-132600,Hf++++
-132120,Ca++
-129310,ZnCl3-
-128700,GaO2-
-128600,BeO
-128570,NaF
-128000,H2S2O3
-127500,Rh(SO4)+
-127200,HS2O3-
-126191,CO3--
-126130,HSO3-
-125300,CrO2-
-125100,H3PO2
-124900,S2O3--
-123641,MnF+
-122400,H2PO2-
-121000,HMnO2-
-120700,RuCl5--
-120400,MnO4--
-120300,Pt(SO4)
-119800,HInO2
-116300,SO3--
-115971,CdCl3-
-115609,Al+++
-115316,BeCl+
-112280,AgCl4---
-111670,TiO2++
-111500,VOH++
-111430,Ag(CO3)-
-110720,HZnO2-
-108505,Mg++
-108100,HSeO4-
-108000,LiOH
-107600,MnO4-
-106988,HgCl4--
-106700,InO2-
-106700,VO++
-106100,VO+
-105500,SeO4--
-105100,RbOH
-105000,CsOH
-104500,KOH
-104109,ZnF+
-103900,PdCl4--
-103579,CuCl4--
-102600,MnO2--
-102150,PbCl3-
-101850,H2SeO3
-101100,HFeO2
-100900,CsCl
-100500,CrOH++
-99900,NaOH
-99800,VOH+
-99250,LiCl
-98340,HSeO3-
-98300,ZnCl2
-97870,RbCl
-97400,HSbO2
-97300,HSnO2-
-97300,MnOH+
-97016,InF++
-96240,HAsO2
-95430,KCl
-95400,HFeO2-
-94610,CsBr
-93290,ZnO2--
-93250,RhCl4--
-92910,NaCl
-92800,CrO+
-92250,CO2
-91210,PtCl4--
-91157,FeF+
-91100,GaOH++
-91010,RbBr
-90550,Be++
-90010,KBr
-89963,CuCl3--
-89730,RuCl4-
-88400,SeO3--
-88000,FeO2-
-87373,CdF+
-86600,GaO+
-86500,HCdO2-
-86290,MnCl+
-85610,NaBr
-84851,CdCl2
-83900,RuCl4--
-83650,AsO2-
-83600,Ti+++
-83460,CsI
-83400,HCoO2-
-82710,AgCl3--
-82400,SbO2-
-81980,HNiO2-
-81732,CoF+
-81500,MnO
-81190,ZnOH+
-81000,HPbO2-
-79768,NiF+
-79645,FeF++
-79300,HBiO2
-78900,RbI
-77740,KI
-77700,La++
-77500,RhCl4-
-75860,PbF+
-75338,CuCl3-
-75216,TlF
-75100,Ti++
-74600,InOH++
-74504,HgCl3-
-73480,FeCl2
-72900,NaI
-71980,SO2
-71662,HF
-71600,RuO4--
-71200,PbCl2
-69933,Li+
-69810,PdCl3-
-69710,Cs+
-69400,InO+
-67811,AuCl3--
-67800,Rb+
-67510,K+
-67420,ZnO
-67340,F-
-67300,CdO2--
-66850,ZnCl+
-65850,FeOH+
-65550,TlOH
-64200,NiO2--
-63530,RhCl3-
-63200,CoO2--
-62591,Na+
-61700,BiO2-
-61500,CdOH+
-60100,HCuO2-
-59226,InCl++
-58600,SnOH+
-58560,RuCl3
-58038,CuCl2-
-57900,V+++
-57800,FeOH++
-57760,PtCl3-
-57600,HTlO2
-56690,H2O
-56025,CoOH+
-55100,Mn++
-54380,RuCl3-
-53950,PbOH+
-53739,CuF+
-53600,SnO
-53100,FeO+
-53030,FeCl+
-52850,NiOH+
-52627,CdCl+
-52000,V++
-51560,AgCl2-
-50720,FeO
-49459,AgF
-49300,Cr+++
-47500,CdO
-46190,RhCl3
-46142,CuCl2
-45200,HHgO2-
-45157,CoCl+
-44000,CoO
-42838,HgCl2
-41600,TlO2-
-41200,CuO2--
-40920,NiCl+
-39815,TlCl
-39400,Cr++
-39350,PbO
-39340,NiO
-39050,PbCl+
-38000,Ga+++
-37518,FeCl++
-36781,AuCl2-
-35332,AuCl4-
-35200,Zn++
-35160,PdCl2
-33970,RhCl2
-32300,BiOH++
-31700,HIO3
-31379,Cl-
-30600,IO3-
-30410,HCl
-30204,HgF+
-30200,CuOH+
-29300,BiO+
-28682,CO
-26507,NO3-
-26440,RuCl2+
-25590,Br3-
-25060,RuCl2
-24870,Br-
-24730,HNO3
-23700,HIO
-23400,In+++
-23280,OCN-
-23000,CoOH++
-22608,CuCl
-22290,PtCl2
-21900,AgOH
-21870,Fe++
-20800,CuO
-20300,Mn+++
-20058,Pb(HS)2
-19700,HBrO
-19100,HClO
-19100,ScOH++
-18990,NH4+
-18971,Pb(HS)3-
-18560,Cd++
-18290,Rh(OH)+
-17450,AgCl
-16250,CuCl+
-14780,RhCl2+
-14000,IO4-
-13130,Pd(OH)+
-13000,Co++
-12700,HgOH+
-12410,I-
-12300,I3-
-12190,Ru(OH)2++
-12100,HNO2
-11500,PdO
-10900,Ni++
-10470,Ru(OH)+
-10450,RuO+
-9200,IO-
-8900,HgO
-8800,ClO-
-8000,BrO-
-7740,Tl+
-7738,AgNO3
-7700,NO2-
-7220,RhO
-6673,H2S
-6570,Sn++
-6383,NH3
-5710,Pb++
-5500,AgO-
-4500,TlOH++
-4120,Fe+++
-3380,RhCl+
-3200,TlO+
-3184,AuCl
-2155,HgCl+
-2040,ClO4-
-1900,ClO3-
-1130,PtO
-820,Rh(OH)++
0,Ag(HS)2-
0,H+
230,RuO
1400,HClO2
1560,Pt(OH)+
2429,Au(HS)2-
2500,PdCl+
2860,HS-
3140,RhO+
3215,Xe
3554,Kr
3890,Ar
4100,ClO2-
4347,N2
4450,BrO3-
4565,Ne
4658,He
5210,RuCl+
7100,RuCl++
8600,H2N2O2
9375,TlCl++
10500,HSe-
11950,Cu+
15675,Cu++
15700,S5--
16500,S4--
17600,S3--
18200,HN2O2-
18330,RhCl++
18380,PtCl+
18427,Ag+
19000,S2--
19500,SeCN-
19700,N2H5+
21100,N2H6++
22160,SCN-
22880,Bi+++
27700,Rh++
28200,BrO4-
28600,HCN
32000,Co+++
33200,N2O2--
35900,Ru++
36710,Hg2++
39360,Hg++
41200,CN-
41440,Ru+++
42200,Pd++
51300,Tl+++
52450,Rh+++
61600,Pt++
64300,Ag++
103600,Au+++"""