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In [1]:

    
from pycalphad import Database, variables as v
from pycalphad.variables import Species

dbf = Database('AlCoCrNi-2016Liu-minified.TDB')



In [2]:

    
import itertools
import string
import sympy
import numpy as np

def genericize(mapping, const_array):
    new_array = []
    for subl in const_array:
        new_array.append(tuple(mapping[x] for x in subl))
    return tuple(new_array)
def sigfigs(x, n):
    """Round x to n significant digits"""
    if x != 0:
        return np.around(x, -(np.floor(np.log10(np.abs(x)))).astype(np.int) + (n - 1))
    else:
        return x
def average_piecewise(pw):
    return sum(x.expr for x in pw.args)/len(pw.args)

def categorize_phase(phase_name, constituents, site_ratios):
    if phase_name == 'LIQUID' and len(constituents) == 1:
        return 'liquid'
    elif phase_name == 'GAS' and len(constituents) == 1:
        return 'gas'
    elif len(constituents) == 1 or \
        (len(constituents) == 2 and len(constituents[1]) == 1 and list(constituents[1])[0] == Species('VA')):
        return 'solid'
    elif all(len(x) == 1 for x in constituents):
        return 'stoichiometric'
    else:
        return 'complex'

def extract_coefficients(expr, polys):
    result = {}
    for poly in polys:
        if poly == 1:
            continue
        else:
            coef = float(expr.coeff(poly))
        result[poly] = coef
        expr = expr - poly*coef
    expr = expr.n()
    if isinstance(expr, (sympy.Float, sympy.Integer)):
        result[1] = float(expr)
        expr = sympy.S.Zero
    if expr is not sympy.S.Zero:
        raise ValueError(expr)
    return tuple(result[p] for p in polys)

total_results = []

for combo in itertools.combinations(dbf.elements - {'VA', '/-'}, 2):
    combo_str = sorted(set(combo) | {'VA'})
    combo = [Species(x) for x in combo_str]
    combo_dict = dict(zip([c for c in combo if c.number_of_atoms > 0], string.ascii_uppercase))
    combo_dict[Species('VA')] = 'VA'
    allowed_phases = set()
    # TODO: Categorize each phase? solid solution, intermetallic, complex intermetallic, liquid, etc.
    for phase_name, phase_obj in dbf.phases.items():
        include_phase = True
        for sublattice in phase_obj.constituents:
            if len(set(sublattice).intersection(combo)) == 0:
                # None of the components in a sublattice are active
                # We cannot build a model of this phase
                include_phase = False
                break
        if include_phase:
            allowed_phases |= {phase_name}
    for param in dbf._parameters.all():
        if param['phase_name'] in allowed_phases and param['parameter_type'] in ['G', 'L']:
            active_pure_elements = [list(x.constituents.keys()) for subl in param['constituent_array'] for x in subl]
            active_pure_elements = [el.upper() for constituents in active_pure_elements for el in constituents]
            active_pure_elements = set(active_pure_elements)
            if not active_pure_elements.issubset(combo_str):
                continue
            generic_combo = [Species(x) for x in sorted(active_pure_elements)]
            gen_combo_dict = dict(zip([c for c in generic_combo if c.number_of_atoms > 0], string.ascii_uppercase))
            gen_combo_dict[Species('VA')] = 'VA'
            gen_combo_dict[Species('*')] = '*'
            ratio_sum = sum(dbf.phases[param['phase_name']].sublattices)
            reduced_ratios = tuple(sigfigs(c, 3) for c in dbf.phases[param['phase_name']].sublattices)
            param_val = param['parameter'].subs(dbf.symbols).subs(dbf.symbols).subs(dbf.symbols).subs(dbf.symbols)
            # If parameter is Piecewise, average it (for now)
            param_val = sympy.piecewise_fold(param_val)
            pw_atoms = param_val.atoms(sympy.Piecewise)
            pw_dict = {key: average_piecewise(key) for key in pw_atoms}
            param_val = param_val.subs(pw_dict)
            # Cross terms must be listed first
            polys = [v.T*sympy.log(1.0e-5*v.P)] + [v.T*sympy.log(v.T), sympy.log(v.T)] + [v.T**n for n in range(-30,0)] + [v.T**n for n in range(1,30)] + [1]
            columns = ['system', 'phase_name', 'phase_type', 'site_ratios',
                       'parameter_order', 'constituent_array', 'parameter_value'] + \
                        [str(x) for x in polys]
            try:
                id_tuple = (tuple(c for c in combo_str if c != 'VA'), param['phase_name'],
                            categorize_phase(param['phase_name'], dbf.phases[param['phase_name']].constituents, reduced_ratios),
                            reduced_ratios, param['parameter_order'],
                            genericize(gen_combo_dict, param['constituent_array']),
                            param_val) + extract_coefficients(param_val, polys)
                total_results.append(id_tuple)
            except ValueError as e:
                print(e)









    



102862.903225806*((4.65e-11*P + 1.0)**0.8 - 1.0)*exp(9.2e-9*T**2 + 1.7e-5*T) - 1115.9095
172788.461538462*((2.6e-11*P + 1.0)**0.8 - 1.0)*exp(9.2e-9*T**2 + 1.7e-5*T) - 3645.714
172788.461538462*((2.6e-11*P + 1.0)**0.8 - 1.0)*exp(9.2e-9*T**2 + 1.7e-5*T) - 7287.714
102862.903225806*((4.65e-11*P + 1.0)**0.8 - 1.0)*exp(9.2e-9*T**2 + 1.7e-5*T) - 1115.9095
172788.461538462*((2.6e-11*P + 1.0)**0.8 - 1.0)*exp(9.2e-9*T**2 + 1.7e-5*T) - 3645.714
172788.461538462*((2.6e-11*P + 1.0)**0.8 - 1.0)*exp(9.2e-9*T**2 + 1.7e-5*T) - 7287.714
102862.903225806*((4.65e-11*P + 1.0)**0.8 - 1.0)*exp(9.2e-9*T**2 + 1.7e-5*T) - 1115.9095
172788.461538462*((2.6e-11*P + 1.0)**0.8 - 1.0)*exp(9.2e-9*T**2 + 1.7e-5*T) - 3645.714
172788.461538462*((2.6e-11*P + 1.0)**0.8 - 1.0)*exp(9.2e-9*T**2 + 1.7e-5*T) - 7287.714



In [3]:

    
import pandas as pd
from IPython.display import display

df = pd.DataFrame(total_results, columns=columns)
for p in polys:
    df[str(p)] = pd.to_numeric(df[str(p)])
multi_df = df.set_index(['phase_type', 'site_ratios', 'constituent_array', 'parameter_order'])
display(multi_df)









    







  
    
      
      
      
      
      system
      phase_name
      parameter_value
      T*log(1.0e-5*P)
      T*log(T)
      log(T)
      T**(-30)
      T**(-29)
      T**(-28)
      T**(-27)
      ...
      T**21
      T**22
      T**23
      T**24
      T**25
      T**26
      T**27
      T**28
      T**29
      1
    
    
      phase_type
      site_ratios
      constituent_array
      parameter_order
      
      
      
      
      
      
      
      
      
      
      
      
      
      
      
      
      
      
      
      
      
    
  
  
    
      solid
      (1.0, 3.0)
      ((VA,), (VA,))
      0
      (CO, NI)
      BCC_A2
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      liquid
      (1.0,)
      ((A,),)
      0
      (CO, NI)
      LIQUID
      -7.3267e-22*T**7 - 5.78266666666667e-8*T**3 - ...
      0.0
      -21.862033
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      4849.556000
    
    
      solid
      (1.0, 1.0)
      ((A,), (VA,))
      0
      (CO, NI)
      FCC_A1
      -2.89133333333333e-8*T**3 - 0.0004424565*T**2 ...
      0.0
      -10.931017
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -2600.775833
    
    
      (1.0, 3.0)
      ((A,), (VA,))
      0
      (CO, NI)
      BCC_A2
      -2.89133333333333e-8*T**3 - 0.0004424565*T**2 ...
      0.0
      -10.931017
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -1345.570833
    
    
      ((A, VA), (VA,))
      0
      (CO, NI)
      BCC_A2
      -35.045*T + 96765
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      96765.000000
    
    
      (1.0, 0.5)
      ((A,), (VA,))
      0
      (CO, NI)
      HCP_A3
      -2.89133333333333e-8*T**3 - 0.0004424565*T**2 ...
      0.0
      -10.931017
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -2814.570833
    
    
      complex
      (0.5, 0.5, 3.0)
      ((A,), (VA,), (VA,))
      0
      (CO, NI)
      BCC_B2
      -0.2875*T + 25867.5
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      25867.500000
    
    
      ((VA,), (A,), (VA,))
      0
      (CO, NI)
      BCC_B2
      -0.2875*T + 25867.5
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      25867.500000
    
    
      liquid
      (1.0,)
      ((A,),)
      0
      (CO, NI)
      LIQUID
      -1.27439333333333e-21*T**7 - 0.000537855555555...
      0.0
      -21.610667
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -1380.564556
    
    
      solid
      (1.0, 1.0)
      ((A,), (VA,))
      0
      (CO, NI)
      FCC_A1
      -0.000806783333333333*T**2 - 10.866*T*log(T) +...
      0.0
      -10.866000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -5503.302333
    
    
      (1.0, 3.0)
      ((A,), (VA,))
      0
      (CO, NI)
      BCC_A2
      -0.000806783333333333*T**2 - 10.866*T*log(T) +...
      0.0
      -10.866000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -1145.760333
    
    
      ((A, VA), (VA,))
      0
      (CO, NI)
      BCC_A2
      -0.22789*T + 24593.23
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      24593.230000
    
    
      (1.0, 0.5)
      ((A,), (VA,))
      0
      (CO, NI)
      HCP_A3
      -0.000806783333333333*T**2 - 10.866*T*log(T) +...
      0.0
      -10.866000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -4980.302333
    
    
      complex
      (0.5, 0.5, 3.0)
      ((VA,), (A,), (VA,))
      0
      (CO, NI)
      BCC_B2
      -6.7374925*T + 28302.71
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      28302.710000
    
    
      ((A,), (VA,), (VA,))
      0
      (CO, NI)
      BCC_B2
      -6.7374925*T + 28302.71
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      28302.710000
    
    
      liquid
      (1.0,)
      ((A, B),)
      0
      (CO, NI)
      LIQUID
      1331/2
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      665.500000
    
    
      solid
      (1.0, 1.0)
      ((A, B), (VA,))
      0
      (CO, NI)
      FCC_A1
      0.63145*T - 400
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -400.000000
    
    
      (1.0, 3.0)
      ((A, B), (VA,))
      0
      (CO, NI)
      BCC_A2
      1000
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      1000.000000
    
    
      (1.0, 0.5)
      ((A, B), (VA,))
      0
      (CO, NI)
      HCP_A3
      -0.1925*T - 810
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -810.000000
    
    
      complex
      (0.5, 0.5, 3.0)
      ((A,), (B,), (VA,))
      0
      (CO, NI)
      BCC_B2
      -0.832*T + 1932.0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      1932.000000
    
    
      ((B,), (A,), (VA,))
      0
      (CO, NI)
      BCC_B2
      -0.832*T + 1932.0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      1932.000000
    
    
      (0.75, 0.25, 1.0)
      ((B,), (A,), (VA,))
      0
      (CO, NI)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((A,), (B,), (VA,))
      0
      (CO, NI)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((A, B), (A,), (VA,))
      0
      (CO, NI)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((A, B), (B,), (VA,))
      0
      (CO, NI)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((A, B), (A,), (VA,))
      1
      (CO, NI)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((A, B), (B,), (VA,))
      1
      (CO, NI)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((*,), (A, B), (VA,))
      0
      (CO, NI)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      1
      (CO, NI)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((A, B), (*,), (VA,))
      0
      (CO, NI)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
      ...
    
    
      solid
      (1.0, 0.5)
      ((A,), (VA,))
      0
      (AL, CR)
      HCP_A3
      -2.46201666666667e-7*T**3 + 0.000315725*T**2 -...
      0.0
      -12.818000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -5068.714000
    
    
      complex
      (0.5, 0.5, 3.0)
      ((A,), (VA,), (VA,))
      0
      (AL, CR)
      BCC_B2
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((VA,), (A,), (VA,))
      0
      (AL, CR)
      BCC_B2
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      liquid
      (1.0,)
      ((A, B),)
      0
      (AL, CR)
      LIQUID
      -14500
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -14500.000000
    
    
      1
      (AL, CR)
      LIQUID
      -5500
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -5500.000000
    
    
      solid
      (1.0, 1.0)
      ((A, B), (VA,))
      0
      (AL, CR)
      FCC_A1
      3*T - 22950
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -22950.000000
    
    
      (1.0, 3.0)
      ((A, B), (VA,))
      0
      (AL, CR)
      BCC_A2
      5*T - 27450
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -27450.000000
    
    
      complex
      (0.5, 0.5, 3.0)
      ((A,), (B,), (VA,))
      0
      (AL, CR)
      BCC_B2
      -1000
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -1000.000000
    
    
      ((B,), (A,), (VA,))
      0
      (AL, CR)
      BCC_B2
      -1000
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -1000.000000
    
    
      (0.75, 0.25, 1.0)
      ((B,), (A,), (VA,))
      0
      (AL, CR)
      L12_FCC
      -1245
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -1245.000000
    
    
      ((A,), (B,), (VA,))
      0
      (AL, CR)
      L12_FCC
      -1245
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -1245.000000
    
    
      ((A, B), (A,), (VA,))
      0
      (AL, CR)
      L12_FCC
      -2490.00000000000
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -2490.000000
    
    
      ((A, B), (B,), (VA,))
      0
      (AL, CR)
      L12_FCC
      -2490.00000000000
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -2490.000000
    
    
      ((A, B), (A,), (VA,))
      1
      (AL, CR)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((A, B), (B,), (VA,))
      1
      (AL, CR)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((*,), (A, B), (VA,))
      0
      (AL, CR)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      1
      (AL, CR)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      ((A, B), (*,), (VA,))
      0
      (AL, CR)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      1
      (AL, CR)
      L12_FCC
      0
      0.0
      0.000000
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.000000
    
    
      stoichiometric
      (10.0, 1.0, 2.0)
      ((A,), (A,), (B,))
      0
      (AL, CR)
      AL11CR2
      -9.62500345833333e-6*T**3 + 0.023521515*T**2 -...
      0.0
      -155.848251
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -144305.234000
    
    
      (13.0, 2.0)
      ((A,), (B,))
      0
      (AL, CR)
      AL13CR2
      -1.12854762083333e-5*T**3 + 0.027683345*T**2 -...
      0.0
      -179.523206
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -151390.426000
    
    
      (4.0, 1.0)
      ((A,), (B,))
      0
      (AL, CR)
      AL4CR
      -3.56714716666667e-6*T**3 + 0.008639385*T**2 -...
      0.0
      -60.167910
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -67065.598000
    
    
      (8.0, 5.0)
      ((A,), (B,))
      0
      (AL, CR)
      AL8CR5_H
      -7.87289933333333e-6*T**3 + 0.018225945*T**2 -...
      0.0
      -158.789819
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -140835.338000
    
    
      0
      (AL, CR)
      AL8CR5_L
      -7.87289933333333e-6*T**3 + 0.018225945*T**2 -...
      0.0
      -158.789819
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -181726.838000
    
    
      (9.0, 4.0)
      ((A,), (B,))
      0
      (AL, CR)
      AL9CR4_H
      -8.45693404166667e-6*T**3 + 0.019991135*T**2 -...
      0.0
      -157.809297
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -130714.470000
    
    
      0
      (AL, CR)
      AL9CR4_L
      -8.45693404166667e-6*T**3 + 0.019991135*T**2 -...
      0.0
      -157.809297
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -178872.970000
    
    
      (1.0, 2.0)
      ((A,), (B,))
      0
      (AL, CR)
      ALCR2
      -1.32263970833333e-6*T**3 + 0.002712365*T**2 -...
      0.0
      -37.473477
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -34741.774000
    
    
      complex
      (8.0, 18.0, 4.0)
      ((A,), (A,), (B,))
      0
      (AL, CR)
      SIGMA_SGTE
      -1.50988250416667e-5*T**3 + 0.036638455*T**2 -...
      0.0
      -252.509116
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      31918.762000
    
    
      ((A,), (B,), (B,))
      0
      (AL, CR)
      SIGMA_SGTE
      -1.20583276666667e-5*T**3 + 0.02359327*T**2 - ...
      0.0
      -376.695819
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      -166917.476000
    
    
      (3.0, 2.0, 1.0)
      ((A,), (A,), (VA,))
      0
      (AL, CR)
      AL3NI2
      -4.151181875e-6*T**3 + 0.010404575*T**2 - 59.1...
      0.0
      -59.187387
      0.0
      0.0
      0.0
      0.0
      0.0
      ...
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      0.0
      21125.770000
    
  

218 rows × 66 columns



In [4]:

    
for system_name, system_df in df.groupby('system'):
    system_df = system_df.drop_duplicates(subset='phase_name')
    print('-')
    print('-'.join(system_name))
    print(system_df['phase_type'].value_counts().to_string())









    



-
AL-CO
stoichiometric    4
solid             3
complex           3
liquid            1
-
AL-CR
stoichiometric    8
complex           4
solid             3
liquid            1
-
AL-NI
solid             3
complex           3
stoichiometric    2
liquid            1
-
CO-CR
complex    3
solid      3
liquid     1
-
CO-NI
solid      3
complex    2
liquid     1
-
CR-NI
complex    3
solid      3
liquid     1



In [54]:

    
import numpy as np

def frac_nonzero(x):
    return np.count_nonzero(x)/np.size(x)
def fnz_var(x):
    fnz = frac_nonzero(x)
    return fnz*(1-fnz)

mdc = (multi_df.drop(columns=['system', 'phase_name', 'parameter_value'])
                .groupby(level=[0,1,2,3])
                .agg([frac_nonzero, fnz_var])
    )
#display(mdc)
mdl = (multi_df.drop(columns=['system', 'phase_name', 'parameter_value'])
                .groupby(level=[0,1,2,3])
                .apply(np.size, axis=0)
    )
display(mdl)









    





phase_type      site_ratios        constituent_array      parameter_order
complex         (0.5, 0.5, 3.0)    ((A,), (B,), (VA,))    0                   6
                                   ((A,), (VA,), (VA,))   0                  12
                                   ((B,), (A,), (VA,))    0                   6
                                   ((VA,), (A,), (VA,))   0                  12
                (0.75, 0.25, 1.0)  ((*,), (A, B), (VA,))  0                   6
                                                          1                   6
                                   ((A,), (B,), (VA,))    0                   6
                                   ((A, B), (*,), (VA,))  0                   6
                                                          1                   6
                                   ((A, B), (A,), (VA,))  0                   6
                                                          1                   6
                                   ((A, B), (B,), (VA,))  0                   6
                                                          1                   6
                                   ((B,), (A,), (VA,))    0                   6
                (3.0, 2.0, 1.0)    ((A,), (*,), (B, VA))  0                   1
                                   ((A,), (A,), (B,))     0                   1
                                   ((A,), (A,), (VA,))    0                   3
                                   ((A,), (A, B), (*,))   0                   1
                                   ((A,), (B,), (B,))     0                   1
                                   ((A,), (B,), (VA,))    0                   1
                (8.0, 18.0, 4.0)   ((A,), (A,), (B,))     0                   2
                                   ((A,), (B,), (B,))     0                   2
                                   ((B,), (A,), (A,))     0                   1
                                   ((B,), (B,), (A,))     0                   1
liquid          (1.0,)             ((A,),)                0                   9
                                   ((A, B),)              0                   6
                                                          1                   5
                                                          2                   2
                                                          3                   2
                                                          4                   1
solid           (1.0, 0.5)         ((A,), (VA,))          0                  12
                                   ((A, B), (VA,))        0                   2
                (1.0, 1.0)         ((A,), (VA,))          0                   9
                                   ((A, B), (VA,))        0                   6
                                                          1                   2
                                                          2                   2
                                                          3                   1
                (1.0, 3.0)         ((A,), (VA,))          0                   9
                                   ((A, B), (VA,))        0                   6
                                                          1                   2
                                   ((A, VA), (VA,))       0                  12
                                   ((VA,), (VA,))         0                   6
stoichiometric  (0.375, 0.625)     ((A,), (B,))           0                   1
                (0.75, 0.25)       ((A,), (B,))           0                   1
                (1.0, 2.0)         ((A,), (B,))           0                   1
                (3.0, 1.0)         ((A,), (B,))           0                   1
                (4.0, 1.0)         ((A,), (B,))           0                   1
                (5.0, 2.0)         ((A,), (B,))           0                   1
                (8.0, 5.0)         ((A,), (B,))           0                   2
                (9.0, 2.0)         ((A,), (B,))           0                   1
                (9.0, 4.0)         ((A,), (B,))           0                   2
                (10.0, 1.0, 2.0)   ((A,), (A,), (B,))     0                   1
                (13.0, 2.0)        ((A,), (B,))           0                   1
                (13.0, 4.0)        ((A,), (B,))           0                   1
dtype: int64



In [50]:

    
df.drop_duplicates(subset=['phase_name', 'system'])['phase_type'].value_counts()









    Out[50]:





complex           18
solid             18
stoichiometric    14
liquid             6
Name: phase_type, dtype: int64



In [ ]:

				system	phase_name	parameter_value	Tlog(1.0e-5P)	T*log(T)	log(T)	T**(-30)	T**(-29)	T**(-28)	T**(-27)	...	T**21	T**22	T**23	T**24	T**25	T**26	T**27	T**28	T**29	1
phase_type	site_ratios	constituent_array	parameter_order
solid	(1.0, 3.0)	((VA,), (VA,))	0	(CO, NI)	BCC_A2	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
liquid	(1.0,)	((A,),)	0	(CO, NI)	LIQUID	-7.3267e-22T7 - 5.78266666666667e-8T**3 - ...	0.0	-21.862033	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	4849.556000
solid	(1.0, 1.0)	((A,), (VA,))	0	(CO, NI)	FCC_A1	-2.89133333333333e-8T3 - 0.0004424565T**2 ...	0.0	-10.931017	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-2600.775833
	(1.0, 3.0)	((A,), (VA,))	0	(CO, NI)	BCC_A2	-2.89133333333333e-8T3 - 0.0004424565T**2 ...	0.0	-10.931017	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-1345.570833
	(1.0, 3.0)	((A, VA), (VA,))	0	(CO, NI)	BCC_A2	-35.045*T + 96765	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	96765.000000
	(1.0, 0.5)	((A,), (VA,))	0	(CO, NI)	HCP_A3	-2.89133333333333e-8T3 - 0.0004424565T**2 ...	0.0	-10.931017	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-2814.570833
complex	(0.5, 0.5, 3.0)	((A,), (VA,), (VA,))	0	(CO, NI)	BCC_B2	-0.2875*T + 25867.5	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	25867.500000
complex	(0.5, 0.5, 3.0)	((VA,), (A,), (VA,))	0	(CO, NI)	BCC_B2	-0.2875*T + 25867.5	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	25867.500000
liquid	(1.0,)	((A,),)	0	(CO, NI)	LIQUID	-1.27439333333333e-21T*7 - 0.000537855555555...	0.0	-21.610667	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-1380.564556
solid	(1.0, 1.0)	((A,), (VA,))	0	(CO, NI)	FCC_A1	-0.000806783333333333T2 - 10.866T*log(T) +...	0.0	-10.866000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-5503.302333
	(1.0, 3.0)	((A,), (VA,))	0	(CO, NI)	BCC_A2	-0.000806783333333333T2 - 10.866T*log(T) +...	0.0	-10.866000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-1145.760333
	(1.0, 3.0)	((A, VA), (VA,))	0	(CO, NI)	BCC_A2	-0.22789*T + 24593.23	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	24593.230000
	(1.0, 0.5)	((A,), (VA,))	0	(CO, NI)	HCP_A3	-0.000806783333333333T2 - 10.866T*log(T) +...	0.0	-10.866000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-4980.302333
complex	(0.5, 0.5, 3.0)	((VA,), (A,), (VA,))	0	(CO, NI)	BCC_B2	-6.7374925*T + 28302.71	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	28302.710000
complex	(0.5, 0.5, 3.0)	((A,), (VA,), (VA,))	0	(CO, NI)	BCC_B2	-6.7374925*T + 28302.71	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	28302.710000
liquid	(1.0,)	((A, B),)	0	(CO, NI)	LIQUID	1331/2	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	665.500000
solid	(1.0, 1.0)	((A, B), (VA,))	0	(CO, NI)	FCC_A1	0.63145*T - 400	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-400.000000
	(1.0, 3.0)	((A, B), (VA,))	0	(CO, NI)	BCC_A2	1000	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	1000.000000
	(1.0, 0.5)	((A, B), (VA,))	0	(CO, NI)	HCP_A3	-0.1925*T - 810	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-810.000000
complex	(0.5, 0.5, 3.0)	((A,), (B,), (VA,))	0	(CO, NI)	BCC_B2	-0.832*T + 1932.0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	1932.000000
	(0.5, 0.5, 3.0)	((B,), (A,), (VA,))	0	(CO, NI)	BCC_B2	-0.832*T + 1932.0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	1932.000000
	(0.75, 0.25, 1.0)	((B,), (A,), (VA,))	0	(CO, NI)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((A,), (B,), (VA,))	0	(CO, NI)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((A, B), (A,), (VA,))	0	(CO, NI)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((A, B), (B,), (VA,))	0	(CO, NI)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((A, B), (A,), (VA,))	1	(CO, NI)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((A, B), (B,), (VA,))	1	(CO, NI)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((*,), (A, B), (VA,))	0	(CO, NI)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((*,), (A, B), (VA,))	1	(CO, NI)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((A, B), (*,), (VA,))	0	(CO, NI)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...	...
solid	(1.0, 0.5)	((A,), (VA,))	0	(AL, CR)	HCP_A3	-2.46201666666667e-7T3 + 0.000315725T**2 -...	0.0	-12.818000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-5068.714000
complex	(0.5, 0.5, 3.0)	((A,), (VA,), (VA,))	0	(AL, CR)	BCC_B2	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
complex	(0.5, 0.5, 3.0)	((VA,), (A,), (VA,))	0	(AL, CR)	BCC_B2	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
liquid	(1.0,)	((A, B),)	0	(AL, CR)	LIQUID	-14500	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-14500.000000
liquid	(1.0,)	((A, B),)	1	(AL, CR)	LIQUID	-5500	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-5500.000000
solid	(1.0, 1.0)	((A, B), (VA,))	0	(AL, CR)	FCC_A1	3*T - 22950	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-22950.000000
solid	(1.0, 3.0)	((A, B), (VA,))	0	(AL, CR)	BCC_A2	5*T - 27450	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-27450.000000
complex	(0.5, 0.5, 3.0)	((A,), (B,), (VA,))	0	(AL, CR)	BCC_B2	-1000	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-1000.000000
	(0.5, 0.5, 3.0)	((B,), (A,), (VA,))	0	(AL, CR)	BCC_B2	-1000	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-1000.000000
	(0.75, 0.25, 1.0)	((B,), (A,), (VA,))	0	(AL, CR)	L12_FCC	-1245	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-1245.000000
		((A,), (B,), (VA,))	0	(AL, CR)	L12_FCC	-1245	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-1245.000000
		((A, B), (A,), (VA,))	0	(AL, CR)	L12_FCC	-2490.00000000000	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-2490.000000
		((A, B), (B,), (VA,))	0	(AL, CR)	L12_FCC	-2490.00000000000	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-2490.000000
		((A, B), (A,), (VA,))	1	(AL, CR)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((A, B), (B,), (VA,))	1	(AL, CR)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((*,), (A, B), (VA,))	0	(AL, CR)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((*,), (A, B), (VA,))	1	(AL, CR)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((A, B), (*,), (VA,))	0	(AL, CR)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
		((A, B), (*,), (VA,))	1	(AL, CR)	L12_FCC	0	0.0	0.000000	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.000000
stoichiometric	(10.0, 1.0, 2.0)	((A,), (A,), (B,))	0	(AL, CR)	AL11CR2	-9.62500345833333e-6T3 + 0.023521515T**2 -...	0.0	-155.848251	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-144305.234000
	(13.0, 2.0)	((A,), (B,))	0	(AL, CR)	AL13CR2	-1.12854762083333e-5T3 + 0.027683345T**2 -...	0.0	-179.523206	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-151390.426000
	(4.0, 1.0)	((A,), (B,))	0	(AL, CR)	AL4CR	-3.56714716666667e-6T3 + 0.008639385T**2 -...	0.0	-60.167910	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-67065.598000
	(8.0, 5.0)	((A,), (B,))	0	(AL, CR)	AL8CR5_H	-7.87289933333333e-6T3 + 0.018225945T**2 -...	0.0	-158.789819	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-140835.338000
	(8.0, 5.0)	((A,), (B,))	0	(AL, CR)	AL8CR5_L	-7.87289933333333e-6T3 + 0.018225945T**2 -...	0.0	-158.789819	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-181726.838000
	(9.0, 4.0)	((A,), (B,))	0	(AL, CR)	AL9CR4_H	-8.45693404166667e-6T3 + 0.019991135T**2 -...	0.0	-157.809297	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-130714.470000
	(9.0, 4.0)	((A,), (B,))	0	(AL, CR)	AL9CR4_L	-8.45693404166667e-6T3 + 0.019991135T**2 -...	0.0	-157.809297	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-178872.970000
	(1.0, 2.0)	((A,), (B,))	0	(AL, CR)	ALCR2	-1.32263970833333e-6T3 + 0.002712365T**2 -...	0.0	-37.473477	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-34741.774000
complex	(8.0, 18.0, 4.0)	((A,), (A,), (B,))	0	(AL, CR)	SIGMA_SGTE	-1.50988250416667e-5T3 + 0.036638455T**2 -...	0.0	-252.509116	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	31918.762000
	(8.0, 18.0, 4.0)	((A,), (B,), (B,))	0	(AL, CR)	SIGMA_SGTE	-1.20583276666667e-5T3 + 0.02359327T**2 - ...	0.0	-376.695819	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	-166917.476000
	(3.0, 2.0, 1.0)	((A,), (A,), (VA,))	0	(AL, CR)	AL3NI2	-4.151181875e-6T3 + 0.010404575T**2 - 59.1...	0.0	-59.187387	0.0	0.0	0.0	0.0	0.0	...	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0	21125.770000