In [1]:
import numpy as np
from aiida import load_profile
from aiida.orm import QueryBuilder, StructureData, Group, WorkChainNode, BandsData, Dict, load_node
from aiida.plugins import CalculationFactory, DataFactory

load_profile('3dd')
Out[1]:
<aiida.manage.configuration.profile.Profile at 0x7fccee576760>
In [2]:
import numpy.f2py as f2py

fid = open("QE subs/efermig.f90")
source = fid.read()
fid.close()

compilation_out = f2py.compile(source, modulename = "efermig", verbose=False, source_fn="temp.f90")

if compilation_out == 0 :
    import efermig
    print(efermig.efermig_sub.__doc__)
else :
    print("COMPILATION ERROR!")

efermig,nelec_ef = efermig_sub(et,nelec,wk,degauss,ngauss,is,isk,[nbnd,nks])

Wrapper for ``efermig_sub``.

Parameters
----------
et : input rank-2 array('d') with bounds (nbnd,nks)
nelec : input float
wk : input rank-1 array('d') with bounds (nks)
degauss : input float
ngauss : input int
is : input int
isk : input rank-1 array('i') with bounds (nks)

Other Parameters
----------------
nbnd : input int, optional
    Default: shape(et,0)
nks : input int, optional
    Default: shape(et,1)

Returns
-------
efermig : float
nelec_ef : float
In [3]:
import matplotlib.pyplot as plt
import os
import glob

rytoev = np.float(13.605691930242388) #From QE

def Read_Two_Column_File(file_name):
    with open(file_name, 'r') as data:
        x = []
        y = []
        for line in data:
            p = line.split()
            if p[0] != "#" :
                x.append(float(p[0])*rytoev)
                y.append(float(p[1]))

    return x, y

def check_if_string_in_file(file_name, string_to_search):
    """ Check if any line in the file contains given string """
    # Open the file in read only mode
    with open(file_name, 'r') as read_obj:
        # Read all lines in the file one by one
        for line in read_obj:
            # For each line, check if line contains the string
            if string_to_search in line:
                return True
    return False

<ipython-input-3-5efaa74b25e3>:5: DeprecationWarning: `np.float` is a deprecated alias for the builtin `float`. To silence this warning, use `float` by itself. Doing this will not modify any behavior and is safe. If you specifically wanted the numpy scalar type, use `np.float64` here.
Deprecated in NumPy 1.20; for more details and guidance: https://numpy.org/devdocs/release/1.20.0-notes.html#deprecations
  rytoev = np.float(13.605691930242388) #From QE
In [4]:
group_label = 'aiida_3dd_final_scf'

query = QueryBuilder()

PwCalculation = CalculationFactory('quantumespresso.pw')

query.append(Group        , tag='group', filters={'label': group_label})
print("Number of Groups '" + group_label + "':", query.count())

query.append(PwCalculation, with_group='group', tag='pwcalculation', filters={'attributes.exit_status': 0}, project='*' )
print("Number of successiful PwCalculations:", query.count())

query.append(StructureData, with_outgoing='pwcalculation', tag='structures', project='*' )
print("Number of Structures:", query.count())

query.append(BandsData    , with_incoming='pwcalculation', tag='bands', project='*' )
print("Number of Bands:", query.count())

query.append(Dict         , with_incoming='pwcalculation', tag='output_parameters', project='*', edge_filters={'label': 'output_parameters'} )
print("Number of Output Parameters:", query.count())

query.append(Dict         , with_outgoing='pwcalculation', tag='input_parameters', project='*', edge_filters={'label': 'parameters'} )
print("Number of Input Parameters:", query.count())


limit = 1000
query.limit(limit)

Number of Groups 'aiida_3dd_final_scf': 1
Number of successiful PwCalculations: 24842
Number of Structures: 24842
Number of Bands: 24842
Number of Output Parameters: 24842
Number of Input Parameters: 24842
Out[4]:
<aiida.orm.querybuilder.QueryBuilder at 0x7f18c4d40310>
In [4]:
def query_by_uuid(uuid):

    # uuid = '03fdf8a9-7ee4-4c85-9bf0-d91fca82a07f' # large efermi diff = -3.87166 
    # uuid = '00f863fb-355c-4100-87f2-3c2dd1786e44' # efermi diff = 1.75443, but olf efermi derivative = 4.0191e-07
    # uuid = '0064e053-14e2-4113-94a2-d83cad1b2f47' # small efermi diff = -0.26632

    group_label = 'aiida_3dd_final_scf'

    query = QueryBuilder()

    PwCalculation = CalculationFactory('quantumespresso.pw')

    query.append(Group        , tag='group', filters={'label': group_label})
    query.append(PwCalculation, with_group='group', tag='pwcalculation', filters={'uuid': uuid}, project='*' )
    query.append(StructureData, with_outgoing='pwcalculation', tag='structures', project='*' )
    query.append(BandsData    , with_incoming='pwcalculation', tag='bands', project='*' )
    query.append(Dict         , with_incoming='pwcalculation', tag='output_parameters', project='*', edge_filters={'label': 'output_parameters'} )
    query.append(Dict         , with_outgoing='pwcalculation', tag='input_parameters', project='*', edge_filters={'label': 'parameters'} )

    limit = 1
    query.limit(limit)
    
    return query
In [5]:
import re
from aiida_quantumespresso_epfl.common.utils import get_bandgap
import json

def compute_new_efermi(query, file_name) :
    
    toprint = True

#     file_name = "fermi_energy_3dd.dat"

    json_file = file_name[0:-4]+'.json'

    output_file = open(file_name, "w") 

#     line1 = "                                                                     |---------shapes---------|"
#     line2 = "  idx formula              efermi  nks nbnd nelec degau smaer Ngauss  bands   kpoints  weights   ef_diff(eV) nspin  derv-old-ef  derv-new-ef  dir_gap"
#
#     output_file.write( line1 + '\n' + line2 + '\n' )
#     if toprint: print( line1 + '\n' + line2 )
    
    counter = 0
    line2 = "  idx formula              efermi  nks nbnd nelec degau smaer nspin ef_diff(eV) ind_gap derv-old-ef  derv-new-ef  nelec"

    output_file.write( line2 + '\n' )
    if toprint: print( line2 )

    collected_data = {}

    for struc_idx, entry in enumerate( query.iterall() ) :

        node_pwcalculation, node_structure, node_bands, node_output_parameter, node_input_parameter = entry
    #     print('\n', node_pwcalculation)

        ind_bandgap, dir_bandgap = get_bandgap(node_bands, node_output_parameter)

        pwuuid       = node_pwcalculation.uuid 
        formula      = node_structure.get_formula()
        fermi_energy = node_output_parameter.attributes['fermi_energy'       ] 
        nks          = node_output_parameter.attributes['number_of_k_points' ] 
        nbnd         = node_output_parameter.attributes['number_of_bands'    ] 
        nelec        = node_output_parameter.attributes['number_of_electrons'] 
        nspin        = node_output_parameter.attributes['number_of_spin_components']
        degauss      = node_input_parameter.attributes['SYSTEM']['degauss' ]
        smearing     = node_input_parameter.attributes['SYSTEM']['smearing']

        weights = np.array( node_bands.get_array("weights")  , dtype=np.float64)
        kpoints = np.array( node_bands.get_kpoints()         , dtype=np.float64)
        bands   = np.array( node_bands.get_bands()           , dtype=np.float64)/rytoev

        if nspin == 1 :
            isk_array = np.ones(nks, dtype=int)
            is_ = 0 
        elif nspin == 2 :
            nks_half = nks
            nks *= 2

            isk_array = np.ones(nks, dtype=int)
            isk_array[nks_half : nks] = 2 * np.ones(nks_half, dtype=int)

            weights = np.array( 2*list(weights) )

            shape = bands.shape

            bands = bands.reshape([2*shape[1], shape[2]])

            is_ = 0
        else :
            print("Unexpected number of spin. Stopping.")
            exit()

        bands   = np.transpose( np.array(bands, dtype=np.float64) )

        if   smearing == "cold" :
            Ngauss = -1
        elif smearing == "gauss" :
            Ngauss =  0
        elif smearing == "methfessel":
            Ngauss =  1

        new_efermi, nelec_ef = efermig.efermig_sub( bands, nelec,  weights, degauss, Ngauss,                      is_, isk_array, nbnd, nks)
        derv_old_efermi = rytoev*efermig.sumkg1(    bands,         weights, degauss, Ngauss, fermi_energy/rytoev, is_, isk_array, nbnd, nks)
        derv_new_efermi = rytoev*efermig.sumkg1(    bands,         weights, degauss, Ngauss,   new_efermi/rytoev, is_, isk_array, nbnd, nks)

        new_efermi *= rytoev
        
        efermi_diff = fermi_energy - new_efermi
        
#         line = '{:5} {:17} {:9.6f}{:5}{:5}{:6.1f}{:6.2f}  {:7}{:2}    {:9} {:9}{:6}   {:8.5f}    {:2}   {:12.4e} {:12.4e} {:9.5f}  '.format(
#              struc_idx, formula, fermi_energy, nks, nbnd, nelec, degauss, smearing, Ngauss,
#              str(bands.shape), str(kpoints.shape), str(weights.shape), efermi_diff, nspin, derv_old_efermi, derv_new_efermi, dir_bandgap)
        
        if not ind_bandgap :
            ind_bandgap_aux = 0.
        else :
            ind_bandgap_aux = ind_bandgap
        
        counter += 1
        line = '{:5} {:17} {:9.6f}{:5}{:5}{:6.1f}{:6.2f}  {:7}{:2}   {:8.5f} {:9.5f} {:12.4e} {:12.4e} {:16.10f}'.format(
             counter, formula, fermi_energy, nks, nbnd, nelec, degauss, smearing, nspin,
             efermi_diff, ind_bandgap_aux, derv_old_efermi, derv_new_efermi, nelec_ef)
        
        output_file.write( line ) 
        if toprint: print( line, end='\n' ) 

        if abs(efermi_diff) > 0.0001 :

            pattern = 'Final Fermi energy from'

            with open("66990.dat", "r") as file:
                for line in file:
                    if re.search(pattern, line):
                        output_file.write( str(node_pwcalculation) + line )
        else :
            output_file.write('\n')
            
            
        # Determining the Fermi energy determination method
        if check_if_string_in_file('./66990.dat', 'Final Fermi energy from Newton' ) :
            
            if check_if_string_in_file('./66990.dat', "Newton's minimization method" ) :
                ef_method = "Newton's minimization"
            elif check_if_string_in_file('./66990.dat', "Newton's root finding method" ) :
                ef_method = "Newton's root-finding"
                
        else : #If Final Fermi energy is from bisection
            if check_if_string_in_file('./66990.dat', 'Final Fermi energy from Bisection using Ngauss smearing' ) :
                ef_method = "Second bisecion"
            else :
                ef_method = "First bisecion"

        collected_data[struc_idx] = {
            'pwuuid'          : pwuuid,
            'formula'         : formula,
            'old_efermi'      : fermi_energy,
            'new_efermi'      : new_efermi,
            'efermi_diff'     : efermi_diff,
            'nks'             : nks,
            'nbnd'            : nbnd,
            'nelec'           : nelec,
            'degauss'         : degauss,
            'smearing'        : smearing,
            'Ngauss'          : Ngauss,
            'nspin'           : nspin,
            'derv_old_efermi' : derv_old_efermi,
            'derv_new_efermi' : derv_new_efermi,
            'dir_bandgap'     : dir_bandgap,
            'ind_bandgap'     : ind_bandgap,
            'ef_method'       : ef_method,
            'nelec_ef'        : nelec_ef
        }

    output_file.close()
#     print('Compute_new_efermi is done.')

    #Writing into the output file in json format
    with open( json_file, 'w' ) as file :
        result_string = json.dumps(collected_data, indent=2)

        file.write(result_string)
        if toprint : print("Output written into file: ", json_file)
        
    return
In [6]:
import json
def load_json(json_file) :

    #Testing if inputed file exists
    if os.path.isfile(json_file) :
        #Try to read and load the input data
        try: 
            with open( json_file, 'r') as file :
                # storing data from inputed file
                collected_data = json.load(file)

        #Handling errors
        except ValueError as e:
            exit("An exception occurred. Probably the json file is invalid. Existing.")
        except :
            exit("Something went wrong at reading the json file. Existing.")

        

    else : #If inputed file does NOT exist, terminate.
        exit( "Inputted file: '" + json_file + "' does NOT exist.")
        
    return collected_data
In [7]:
# smearing='cold'
def plot_new_efermi() :
    toprint = False
    
    fid = open("66990.dat")
    if toprint : print(fid.read())

    plt.plot([-20,20],[0,0],color='gray', linestyle=':', linewidth=1)
    
    file = glob.glob('./num_electrons_gauss.dat' )
    x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
    plt.plot(x,y,label="N(\u03B5) - nelec   smearing = gauss")

    file = glob.glob('./num_electrons.dat' )
    x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
    plt.plot(x,y,label='N(\u03B5) - nelec   smearing = '+smearing)

    plt.scatter(fermi_energy,0, marker='x', color='blue', s=100, label='old efermi', zorder=10)
    
    from_Newton = check_if_string_in_file('./66990.dat', 'Final Fermi energy from Newton' )
    
    if from_Newton : #If Final Fermi energy is from Newtow's method
        
        Newtons_minimization = check_if_string_in_file('./66990.dat', "Newton's minimization method" )
        
        if Newtons_minimization :

            file = glob.glob('./minimum_newton_minimization.dat' )
            x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            colors = [-i for i in range(len(x))]
            plt.scatter(x,y, marker='o', c=colors, s=50, cmap='gnuplot')
            plt.scatter(x[-1],y[-1], marker='o', color='black', s=50, label="new efermi - Newton's minimization")
            
            file = glob.glob('./num_electrons.dat' )
            x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            plt.plot(x,np.array(y)**2,label='[N(\u03B5) - nelec]^2 smearing = '+smearing)
        
        else : #If Final Fermi energy is from root-finding method

            file = glob.glob('./minimum_newton_root.dat' )
            x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            colors = [-i for i in range(len(x))]
            plt.scatter(x,y, marker='o', c=colors, s=50, cmap='gnuplot')
            plt.scatter(x[-1],y[-1], marker='o', color='black', s=50, label="new efermi - Newton's root-finding")
    
    else : #If Final Fermi energy is from bisection
        if check_if_string_in_file('./66990.dat', "Final Fermi energy from Bisection using Ngauss smearing:" ) : 
    
            file = glob.glob('./minimum_bisection.dat' )
            x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            colors = [-i for i in range(len(x))]
            plt.scatter(x[-1],y[-1], marker='o', color='black', s=50, label="new efermi - 2nd Bisection")

        else:
            
            file = glob.glob('./minimum_bisection.dat' )
            x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            colors = [-i for i in range(len(x))]
            plt.scatter(x,y, marker='o', c=colors, s=50, cmap='gnuplot')
            plt.scatter(x[-1],y[-1], marker='o', color='black', s=50, label="new efermi - 1st Bisection")


#     plt.xlim(new_efermi-dir_bandgap, new_efermi+dir_bandgap)
#     plt.ylim(-0.5,0.5)
    
    extra = max(ind_bandgap, 1.)
    plt.xlim(new_efermi-extra, new_efermi+extra)
    plt.ylim(-0.5,0.5)

#     plt.xlim(-60,-10)
#     plt.ylim(-280,-220)
    
    plt.xlabel("Chemical potential (eV)")
    plt.ylabel("Number of electrons")

    plt.legend()
    plt.show()
In [28]:
file_name = "fermi_energy_3dd_" + str(limit) + "struct.dat"
compute_new_efermi(query, file_name)

  idx formula              efermi  nks nbnd nelec degau smaer nspin ef_diff(eV) ind_gap derv-old-ef  derv-new-ef  nelec
    1 N4W2              17.350000  132   28  48.0  0.01  cold    1   -0.67484   1.35243   1.2062e+01   1.7114e-06    48.0000000000
    2 Bi2Ga2             7.190700   64   34  56.0  0.01  cold    1    0.00002   0.00000   4.9388e+01   3.5712e+00    56.0000000000
    3 Pd                19.022900  641   14  18.0  0.01  cold    1   -0.00001   0.00000   3.0382e+02   1.5897e-81    18.0000000000
    4 As2O8Sm2           8.541400  484   57  90.0  0.01  cold    2    0.00004   0.00000   4.6825e+03  -3.9440e-05    90.0000000000
    5 Li5N2Na            2.411000  266   18  34.0  0.01  cold    1   -0.33291   0.38713   1.9820e+02   4.9002e+02    34.0010432869
    6 Al4O16Rb4Si4       6.654800   45   84 160.0  0.01  cold    1    0.00004   4.36191   4.4742e-18   3.0867e+03   160.0000000000
    7 Cs2Ga14            8.178000   65  107 200.0  0.01  cold    1    0.00001   0.00000   4.4328e+02   4.7222e+02   200.0000000000
    8 As2Ti2            11.334100   96   22  34.0  0.01  cold    1   -0.00004   0.00000   6.9798e+02   5.0243e+02    34.0000000000
    9 Al3CoGe2Ho3       12.491600   96   70 117.0  0.01  cold    2    0.00003   0.00000   2.4879e+03   8.9683e-56   117.0000000000
   10 C12H12Ag6K6N12O6   3.219300   17  170 324.0  0.01  cold    1    0.00000   3.20016   2.2436e-34   2.9044e+02   324.0000000000
   11 Li6Sn6             7.678000  244   57 102.0  0.01  cold    1   -0.00001   0.00000   5.5576e+02   5.4487e+02   102.0000000000
   12 Cu6Sc4Se10Tl2      8.994200   72  128 244.0  0.01  cold    1   -0.53036   0.79967   7.6387e+01   3.0836e-64   244.0000033033
   13 Rh3S2Tl2          13.100200   85   49  89.0  0.01  cold    1   -0.00002   0.00000   9.0586e+02  -1.0775e+00    89.0000000000
   14 Ir4La4Si4         13.250400   24   65 120.0  0.01  cold    1   -0.00003   0.00000   9.0021e+02  -4.3667e-81   120.0000000000
   15 P8S28Zr4           3.163300   46  134 256.0  0.01  cold    1   -0.90581   1.66846   1.3627e+03   2.8461e+03   256.0000000000
   16 B6Ni20Ta3         18.312700   20  221 417.0  0.01  cold    1    0.00002   0.00000   3.7376e+03  -6.5408e-80   417.0000000000
   17 Co2Na4Se4          5.319500  342   54  94.0  0.01  cold    2   -0.00001   0.00000   1.9651e+03   5.2625e+02    94.0000000000
   18 Br24W12            5.200300   27  176 336.0  0.01  cold    1   -0.00003   2.47576  -4.8239e-10   7.8802e+03   336.0000000000
   19 K4Li4O16S4         4.054000   45   88 168.0  0.01  cold    1   -0.00004   5.36919  -8.8567e-62   8.7815e+03   168.0000000000
   20 Al4Au4Sr2         11.437500   63   62 108.0  0.01  cold    1   -0.00003   0.00000   6.6195e+02   1.3943e-63   108.0000000000
   21 GdTe              11.214700  144   22  24.0  0.01  cold    2    0.00004   0.00000   5.2356e+02  -2.8752e-36    24.0000000000
   22 F16In4Li4          3.660200   75   92 176.0  0.01  cold    1    0.00001   4.01031  -3.5923e-60   4.1735e+03   176.0000000000
   23 C8B4N4            11.886400  112   34  64.0  0.01  cold    1    0.00003   0.00000   5.9389e+02   3.5441e+02    63.9999999999
   24 Al8Mg4             6.247300  288   22  32.0  0.01  cold    1   -0.00000   0.00000   8.6598e+02   6.2855e+02    32.0000000000
   25 O36Si18            0.115100   27  151 288.0  0.01  cold    1    0.00001   5.67151  -4.7686e-46  -4.2405e-39   288.0000000000
   26 Bi2Ge2Te5          6.869900   50   45  88.0  0.01  cold    1   -0.49386   0.67555   2.1023e+02   1.5861e+02    88.0000102991
   27 Si6Ti3            12.241200   64   36  60.0  0.01  cold    1   -0.00003   0.00000   8.0674e+02   1.8211e+02    60.0000000000
   28 Se8Ta4             8.279100   48   56 100.0  0.01  cold    1   -0.00002   0.00000   2.1534e+03  -9.0264e-81   100.0000000000
   29 Ba2Se6V2           8.097800   64   50  82.0  0.01  cold    2   -0.00002   0.00000   1.6359e+03  -4.7295e-81    82.0000000000
   30 Nb6NiSi6          16.886900  116   66 120.0  0.01  cold    1    0.00000   0.00000   1.0779e+03  -5.9043e-81   120.0000000000
   31 Bi6In8Pb2          9.735200   40  118 222.0  0.01  cold    1    0.00003   0.00000   1.0420e+03   1.4108e-02   222.0000000000
   32 Ni2Sb2            14.718100  105   38  66.0  0.01  cold    1    0.00001   0.00000   4.8093e+02   1.6029e-22    66.0000000000
   33 Mo3Ni             20.181300   56   36  60.0  0.01  cold    1   -0.00003   0.00000   5.3571e+02  -2.8747e-81    60.0000000000
   34 Al4OSi6Sr10        6.641000  171   77 142.0  0.01  cold    1   -0.00001   0.00000   1.0825e+03  -2.8125e+02   142.0000000000
   35 Bi2Cu2O2Se2       11.087500   63   47  92.0  0.01  cold    1   -0.26632   0.30302   2.5230e+02   8.8323e+01    92.0083476548
   36 Au24Mg8           16.334100   63  253 472.0  0.01  cold    1    0.00000   0.00000   1.6983e+03  -7.4317e-80   472.0000000000
   37 In5Sr              8.627600   50   44  75.0  0.01  cold    1    0.00000   0.00000   5.3377e+02   3.6098e+02    75.0000000000
   38 AsO3Rb8            4.592600   40   52  95.0  0.01  cold    2    0.00004   0.00000   2.8298e+03  -6.5874e-81    95.0000000000
   39 AuMn3N            17.091300  112   45  69.0  0.01  cold    2   -0.00001   0.00000   4.2569e+02   4.5833e+02    69.0000000000
   40 C4H12F4O8          0.674200   64   56 104.0  0.01  cold    1   -0.00004   5.53054  -1.1108e-80  -1.0336e-80   104.0000000000
   41 Lu4Re8            20.743200   42  118 220.0  0.01  cold    1   -0.00001   0.00000   1.6892e+03  -2.1131e-81   220.0000000000
   42 CDy3Ga            12.297800   70   52  77.0  0.01  cold    2   -0.00003   0.00000   4.1924e+03   9.7017e-43    77.0000000000
   43 Ge4Mg2Sm4         10.049800  120   84 124.0  0.01  cold    2    0.00004   0.00000   8.5769e+03   2.7478e+02   124.0000000000
   44 Al8Lu8            12.153500   75  121 224.0  0.01  cold    1    0.00005   0.00000   2.2481e+03  -9.1887e-82   224.0000000000
   45 KP2Rh2            11.029400  349   32  53.0  0.01  cold    1    0.00001   0.00000   3.0887e+02  -1.0755e-09    53.0000000000
   46 C8Cu4K4N8          3.600900   80   96 184.0  0.01  cold    1    0.00005   2.56994  -6.9459e-07  -2.4758e+02   184.0000000001
   47 LaTl              11.403400   56   17  24.0  0.01  cold    1   -0.00001   0.00000   3.3323e+02  -8.0869e-02    24.0000000000
   48 Ga9K3              7.165600  102   76 144.0  0.01  cold    1    0.00003   0.28924   1.5129e+02   8.3037e+02   144.0000000000
   49 B4La12N8O12       10.959600   63  134 256.0  0.01  cold    1   -0.65412   1.21624   3.8887e+02  -3.9251e-57   256.0000000029
   50 O12Te4Tl8          6.364300   55  105 200.0  0.01  cold    1    0.00005   2.23729   3.3334e-28   5.2130e+03   200.0000000000
   51 As2Ni2Rh2         15.864900  112   46  80.0  0.01  cold    1    0.00000   0.00000   8.7658e+02   3.3308e-27    80.0000000000
   52 Ni9Ti9            15.893300   69  147 270.0  0.01  cold    1    0.00003   0.00000   4.0247e+03  -4.4789e-80   270.0000000000
   53 Ca18Si24           7.423500   16  144 276.0  0.01  cold    1   -0.00002   0.38602   1.3827e+03   5.0900e+02   276.0000000000
   54 Cu2S4SnZn          7.973400  126   52  96.0  0.01  cold    1   -0.27308   0.00000   9.3026e+01   2.6281e+01    96.0052232897
   55 B2Ge4Nb10         16.823100  102  105 192.0  0.01  cold    1    0.00000   0.00000   8.7554e+02  -9.2877e-81   192.0000000000
   56 Au2K2Se4           5.605400   70   44  80.0  0.01  cold    1   -0.56592   0.89892   1.3835e+02   1.6908e+03    80.0000005866
   57 Ca4I2N2            6.929300   84   34  64.0  0.01  cold    2   -0.64867   2.30878   1.0439e+03  -5.2797e-81    64.0000000064
   58 Pb4Sr8             7.598000   45   72 136.0  0.01  cold    1    0.18971   0.03047   4.9863e+01  -6.4316e-04   135.9999574153
   59 AgH4MoNS4          4.096600  105   37  66.0  0.01  cold    1   -0.62288   1.25322   2.8806e+02   2.0058e+03    66.0000000004
   60 Ca2Cl2F2           6.715000   84   28  48.0  0.01  cold    1   -0.00003   5.66784  -6.8122e-81   2.3558e+00    48.0000000000
   61 F6Rb2Ti            4.880300   88   40  72.0  0.01  cold    1    0.00003   4.89582   2.9727e-27   4.7823e+03    72.0000000000
   62 Bi2PbTe4           6.685400  146   38  68.0  0.01  cold    1   -0.44110   0.57215   6.2671e+01  -4.4624e-04    68.0000447432

   63 Cu2P2Zr           13.362900  126   35  60.0  0.01  cold    1   -0.00003   0.00000   9.7606e+01   1.2746e+02    60.0000000000
   64 Se4Si2             0.902100  171   20  32.0  0.01  cold    1    0.00003   1.86911  -3.2412e-14  -1.5436e+01    32.0000000000
   65 Ga16La4           10.395200   72  135 252.0  0.01  cold    1   -0.00001   0.00000   1.4362e+03   4.0609e+02   252.0000000000
   66 H8O20Si8           3.229500   60   84 160.0  0.01  cold    1    0.00002   5.63704  -7.9687e-74   3.0463e+03   160.0000000000
   67 Hf4O8Si8           8.745400   59   70 128.0  0.01  cold    1   -0.00002   0.00000   1.4927e+03   1.3234e+03   128.0000000000
   68 AuSc              15.382500   84   20  30.0  0.01  cold    1    0.00001   0.00000   2.5312e+02  -3.2280e-81    30.0000000000
   69 Al4Gd4O12         12.889600  200   96 156.0  0.01  cold    2    0.00000   3.34528  -1.0272e-49   8.6591e-81   156.0000000000
   70 RuSr2              8.501100   94   23  36.0  0.01  cold    2    0.00005   0.00000   7.0891e+02  -3.7498e-81    36.0000000000
   71 As2H4K2O8          3.334300  118   44  80.0  0.01  cold    2    0.00002   4.03587  -8.1764e-81   1.4555e+03    80.0000000000
   72 Ce8InPd24         17.931700   10  297 541.0  0.01  cold    1    0.00005   0.00000   1.0469e+04  -3.1400e-09   541.0000000000
   73 Cu4Si4Y3          12.300900  280   67 125.0  0.01  cold    1   -0.00002   0.00000   4.4921e+02   5.9224e-35   125.0000000000
   74 Pd2Sn8            11.848000   84   78 148.0  0.01  cold    1   -0.00001   0.00000   6.2932e+02   7.2626e-01   148.0000000000
   75 Cr2Nb6S12         12.203000   36   95 178.0  0.01  cold    1   -0.00002   0.00000   2.4147e+03  -1.7893e-56   178.0000000000
   76 Br4H8Na4O20        0.735100   78  100 192.0  0.01  cold    1    0.00002   3.07077  -9.9111e-14  -5.0388e+02   192.0000000000
   77 Fe3Pd             17.845300  168   42  66.0  0.01  cold    2   -0.00003   0.00000   8.8309e+02  -6.2843e-81    66.0000000000
   78 Cr4Ta2            19.079600   56   47  82.0  0.01  cold    1    0.00000   0.00000   1.0761e+03  -7.5339e-81    82.0000000000
   79 As2Cs4Na2O8        7.150900   72   60 112.0  0.01  cold    1    1.75443   3.49901   4.0191e-07   3.1039e+03   112.0000000000
   80 B4La2Rh5          17.473000  171   67 119.0  0.01  cold    1    0.00004   0.00000   7.7944e+02   1.4320e+03   119.0000000000
   81 Br16K4Tl4          1.585400   36  105 200.0  0.01  cold    1    0.00004   1.76034  -6.4978e-11   1.2660e+04   200.0000000000
   82 GdOs2Si2          16.403000  576   38  58.0  0.01  cold    2    0.00003   0.00000   5.7507e+02  -1.5204e-82    58.0000000000
   83 SeSr               6.466100   72   12  16.0  0.01  cold    1    0.00001   2.24770  -9.6766e-16  -2.7074e-82    16.0000000000
   84 STb               13.604600  168   18  25.0  0.01  cold    2    0.00001   0.00000   1.0365e+03  -3.2661e-11    25.0000000000
   85 Al2CePd5          16.987700  288   63 108.0  0.01  cold    1   -0.00004   0.00000   1.3129e+03  -3.9810e-60   108.0000000000
   86 Be2Li2Sb2          8.353700   76   26  44.0  0.01  cold    1   -0.53665   0.89509   1.4611e+01  -2.9606e-48    44.0000000620
   87 KNb4O6            13.009800   84   56  97.0  0.01  cold    1    0.00003   0.00000   7.2241e+02  -5.0731e-31    97.0000000000
   88 As6K2O24Sn4        3.007100   32  130 248.0  0.01  cold    1   -0.83164   1.68393   1.2534e+03   4.4383e+03   248.0000000000
   89 O8Tc4             13.408000  205   60 108.0  0.01  cold    1   -0.00003   0.00000   1.2624e+03  -6.4264e-81   108.0000000000
   90 Cl4MgRb2           1.415900  163   28  48.0  0.01  cold    1   -2.35749   4.72313   8.8314e+02   9.1211e+02    48.0000000000
   91 Ge6N8             10.620800   35   66 124.0  0.01  cold    1    0.00005   1.61128  -1.0466e-07   5.5730e+02   124.0000000000
   92 Ag2P2S6            4.617300  150   46  84.0  0.01  cold    1   -0.61083   1.30531   4.0026e+02   6.6218e+01    84.0000000042
   93 CoFe              18.113400  240   24  33.0  0.01  cold    2   -0.00001   0.00000   2.4178e+02  -1.8035e-81    33.0000000000
   94 Cu2InLu           15.140600   72   43  76.0  0.01  cold    1    0.00004   0.00000   2.4367e+02   1.9446e+03    76.0000000000
   95 Ba3O14P2TeZn3      6.346800   44   99 190.0  0.01  cold    1   -1.42289   2.54170   1.2563e+03   2.5920e+03   190.0000000000
   96 Ga6Lu6Ni12        16.604400   28  239 444.0  0.01  cold    1   -0.00004   0.00000   2.5131e+03   3.1764e-09   444.0000000000
   97 CdSe2Zn            5.201300   84   26  44.0  0.01  cold    1   -0.45602   0.68259   3.9590e+01   6.9801e+00    44.0000077310
   98 Br2Ni              4.130900  576   21  32.0  0.01  cold    2   -0.46274   0.68656   7.9564e+01   4.6232e+02    32.0000195960
   99 B16W4Y4           15.006900   84   76 148.0  0.01  cold    1   -0.16772   0.21047   4.1807e+02   4.5725e-23   148.0000000000
  100 Ca6Li4Mg2N12Si4    9.200200   95   80 152.0  0.01  cold    1    0.00002   2.69254   4.1064e-34   8.8783e-21   152.0000000000
  101 CuMnSb            11.757000  144   31  49.0  0.01  cold    2   -0.00003   0.00000   4.0575e+02   1.2031e+02    49.0000000000
  102 Cr2Sb4Ti10        14.371500  204  111 208.0  0.01  cold    2   -0.00003   0.00000   2.7104e+03  -2.5272e-80   208.0000000000
  103 BiSe               9.071100   72   17  21.0  0.01  cold    1    0.00002   0.41298   2.7732e+02  -5.3149e-07    21.0000000000
  104 In12Na4S20         6.066000   36  163 312.0  0.01  cold    1   -0.62714   1.17757   2.4027e+03   1.1086e+02   312.0000000047
  105 Al3Zr             10.758000   56   16  21.0  0.01  cold    1    0.00001   0.00000   4.1422e+02   4.5108e+01    21.0000000000
  106 Mo6S8Sn           11.368000   60   78 146.0  0.01  cold    1   -0.00001   0.00000   1.9762e+03  -1.2802e-78   146.0000000000
  107 I6Pb3              4.124100   32   46  84.0  0.01  cold    1    0.00004   2.42689   1.6107e-14   1.4862e+03    84.0000000000
  108 K2O12Os4           9.744400  226   83 154.0  0.01  cold    1    0.00005   0.00000   1.2452e+03   3.5091e-07   154.0000000000
  109 Ag2As2Sr2         10.104500   48   39  68.0  0.01  cold    1   -0.00004   0.00000   1.8992e+01  -7.7921e-26    68.0000000000
  110 Ge                10.445200  297   12  14.0  0.01  cold    1   -0.00004   0.00000   7.6131e+01   5.0544e+01    14.0000000000
  111 Cl2Ni              3.892300  688   21  32.0  0.01  cold    2   -0.68735   1.02213   2.2996e+02   7.8373e+02    32.0000000084
  112 Al10Ta20          15.618000   30  151 290.0  0.01  cold    1   -0.00001   0.00000   2.9195e+03  -2.9863e-80   290.0000000000
  113 Ge4Na8S12          4.092000   58  105 200.0  0.01  cold    1    0.00005   2.41895  -4.4184e-29   1.7162e+03   200.0000000000
  114 La4Sn10           11.518000  125   99 184.0  0.01  cold    1    0.00004   0.00000   1.1799e+03   5.1301e-14   184.0000000000
  115 In4O7Rb2           7.580900   62   60 112.0  0.01  cold    1    0.25573   1.47722   4.9121e-08   3.2655e-23   112.0000000001
  116 CoMnSb            14.687500  168   31  47.0  0.01  cold    2   -0.00002   0.00000   3.3450e+02  -4.5477e-81    47.0000000000
  117 Ca2Cl2O2           2.773300  126   28  46.0  0.01  cold    2   -0.42667   0.70206   5.2358e+02   8.1007e+02    46.0000344117
  118 O18P6Sc2           4.631600  114   84 160.0  0.01  cold    1   -0.00002   5.05268  -2.0414e-80   3.0518e+03   160.0000000000
  119 C6N8              14.318600   56   36  64.0  0.01  cold    1   -0.57673   0.89258   2.0782e+02   3.4420e+02    64.0000002860
  120 H3Lu              15.747400  120   20  28.0  0.01  cold    1    0.00003   0.00000   7.4264e+01   2.5878e-81    28.0000000000
  121 Ca4Pd4Sn4         11.784900   96   90 168.0  0.01  cold    1    0.00004   0.00000   8.2835e+02  -1.9635e-80   168.0000000000
  122 N6P2Zn4           12.590500  125   64 120.0  0.01  cold    1    1.02103   2.49561   6.2793e-08   8.8454e+01   120.0000000000
  123 Bi2F12Mg          -1.659300   40   62 116.0  0.01  cold    1   -1.36456   2.14958   1.4230e+03   1.6409e-06   116.0000000000
  124 In2Mo2S4          10.787600   60   46  78.0  0.01  cold    1   -0.00000   0.00000   5.9427e+02   2.8918e-64    78.0000000000
  125 Al4Ba8Mg12         5.882400   20   66 116.0  0.01  cold    1    0.00002   0.00000   3.5900e+03   1.3317e+03   116.0000000000

  126 Mn2Rb4Te4          4.142400  190   54  90.0  0.01  cold    2   -0.59248   1.01007   3.1805e+02   6.1478e+02    90.0000000247
  127 N2Os2             19.238900  180   27  42.0  0.01  cold    1   -0.00004   0.00000   5.3831e+02   5.3192e-05    42.0000000000
  128 Ga10Ta4           14.564600  301   96 182.0  0.01  cold    1   -0.00002   0.00000   8.1501e+02  -2.1133e-07   182.0000000000
  129 CrSi2             15.038900  641   17  22.0  0.01  cold    1   -0.00001   0.00000   3.7755e+01   1.6994e+01    22.0000000000
  130 O12Pb4Ru4         13.071100  100  105 192.0  0.01  cold    1   -0.00005   0.00000   3.6360e+03  -5.8129e-81   192.0000000000
  131 Be12Nb             9.763700  163   36  61.0  0.01  cold    1   -0.00002   0.00000   4.3754e+02   2.2602e+02    61.0000000000
  132 Ca2H12N6Rb2        4.115800  100   44  80.0  0.01  cold    1    0.00002   1.94712   2.0372e-12   2.3148e+03    80.0000000000
  133 Cs8H16Mg4          3.326400   36   52  96.0  0.01  cold    1    0.00004   3.85005  -4.6036e-65   2.9558e-07    96.0000000000
  134 Cu2GeHgS4          8.235500  126   53  96.0  0.01  cold    1   -0.30810   0.02781   9.4345e+01   1.5563e-04    96.0034247599
  135 F6N2Pt            -4.081200  100   42  68.0  0.01  cold    2   -0.00001   0.00000   1.7583e+03   1.8588e+03    68.0000000000
  136 Lu4O8P8            8.406900   40   97 188.0  0.01  cold    1    0.00001   0.00000   1.2686e+03  -1.2749e+01   188.0000000000
  137 OsTi              20.200400  120   19  28.0  0.01  cold    1    0.00001   0.00000   8.3255e+01  -5.9111e-82    28.0000000000
  138 NV                18.639000  195   17  18.0  0.01  cold    1    0.00005   0.00000   2.6863e+02   4.0877e+01    18.0000000000
  139 Ni2P2Zr8          14.924200   50   78 142.0  0.01  cold    1    0.00005   0.00000   2.1783e+03   2.3146e-56   142.0000000000
  140 BBe2F2H4NO3        4.449300  294   30  52.0  0.01  cold    1    0.00003   5.82191  -9.6501e-81   2.2077e+03    52.0000000000
  141 B6Ca2Ni21         16.234000   20  222 416.0  0.01  cold    1   -0.00003   0.00000   4.1556e+03  -7.1834e-80   416.0000000000
  142 Cd2Cl12K8          4.185000   19   94 180.0  0.01  cold    1   -0.00004   3.98031   6.1226e-42   7.0104e+03   180.0000000000
  143 S4W2              10.470900   90   30  52.0  0.01  cold    1   -0.54994   1.26415   1.3791e+01  -4.0245e-81    52.0000000064
  144 As2H2O8Pb2         5.543300  148   48  88.0  0.01  cold    1    0.00001   2.95605  -3.1116e-17   1.1929e+03    88.0000000000
  145 Hf2Sb2Si2         12.885400   84   36  62.0  0.01  cold    1    0.00000   0.00000   3.3885e+02   6.1428e+01    62.0000000000
  146 As8K4Zn10          7.575700   48  144 276.0  0.01  cold    1   -0.00003   0.31746   1.1481e+02   3.5638e+04   276.0000000000
  147 C2In2Sc4          10.311400   54   46  78.0  0.01  cold    1   -0.00001   0.00000   7.3835e+02   3.0821e+02    78.0000000000
  148 Ge9Li4O20          5.077300   88  135 258.0  0.01  cold    1   -1.69133   2.94040   1.3009e+03   2.6202e+03   258.0000000000
  149 F2K2O12Te6         4.137300   40   74 140.0  0.01  cold    1   -1.22527   2.71529   3.6412e+02   2.0597e+03   140.0000000000
  150 C3Al4              8.694000  344   16  24.0  0.01  cold    1    0.00000   1.35739  -9.2615e-09   9.9596e+01    24.0000000000
  151 B6K6O12            5.622600   44   76 144.0  0.01  cold    1   -0.00000   4.15415   1.6737e-76   2.3119e+03   144.0000000000
  152 Co4P8Zr18         15.016500   84  169 324.0  0.01  cold    2    0.00003   0.00000   6.0450e+03  -2.7691e-80   324.0000000000
  153 BaFeH8Mg2          5.282100  188   23  38.0  0.01  cold    2   -0.64509   1.46977   6.0479e+02   6.5554e+02    38.0000000006
  154 In2S2              8.051200  288   23  38.0  0.01  cold    1   -0.00003   0.03622   1.3549e+01   1.5223e-08    38.0000000000
  155 N8O16Pd2Rb4        3.124700   76  109 208.0  0.01  cold    1   -0.75909   2.10730   1.6613e+03   3.2602e+02   208.0000000000
  156 BeBiLi             7.608600   72   15  22.0  0.01  cold    1   -0.32463   0.50167   1.0796e+01   6.8622e-72    22.0000885046
  157 Li12Mo2N8          5.582600   50   56 104.0  0.01  cold    1   -1.31725   2.69583   2.6414e+02   1.5146e-35   104.0000000000
  158 I4O2Ta2            5.421100  242   37  66.0  0.01  cold    1   -0.50708   0.86106   3.0391e+02   8.5882e+02    66.0000010890
  159 CuMnO2            10.629600 1242   30  46.0  0.01  cold    2   -0.00002   0.03886   1.1995e+01   1.0989e-52    46.0000000000
  160 As12Pt8Sr2        11.301300   60  110 208.0  0.01  cold    1    0.00004   0.19508   2.3385e+02   1.1801e+03   208.0000000000
  161 B24Lu8Rh4         17.513300   63  181 340.0  0.01  cold    1    0.00003   0.00000   2.0154e+03   9.7309e-81   340.0000000000
  162 O16W6Zn4          12.799700   36  136 260.0  0.01  cold    1   -0.00001   1.80989  -4.2433e-07  -3.7051e-80   260.0000000000
  163 K4Na8              1.780000   24   61 108.0  0.01  cold    1   -0.00005   0.00000   1.3511e+03   7.9080e+02   108.0000000000
  164 As4Cd4Na4          6.274800   96   57 104.0  0.01  cold    1   -0.27457   0.00728   7.2118e+01   6.8776e-20   104.0086404332
  165 C2Li8O8            5.928000  125   44  80.0  0.01  cold    1   -0.00001   5.75646  -1.1206e-66   1.1440e-02    80.0000000000
  166 F6InK3             1.325400   29   45  82.0  0.01  cold    1   -0.00001   5.19862  -1.3122e-07   7.4558e+03    82.0000000000
  167 CoFeGeV           18.507300  168   37  60.0  0.01  cold    2   -0.00001   0.00000   3.5210e+02  -4.5764e-81    60.0000000000
  168 Ir2Yb8            11.457300   20  117 222.0  0.01  cold    1   -0.00002   0.00000   3.2205e+04  -1.2399e-81   222.0000000000
  169 Sb4Sr2             9.420200  138   46  80.0  0.01  cold    1   -0.00003   0.00000   1.6532e+02   4.1491e+02    80.0000000000
  170 SYb               13.543500  208   20  30.0  0.01  cold    2    0.00000   0.00000   1.1422e+03  -6.4551e-05    29.9999999999
  171 B8Nb4Ni4          17.748100  128   80 148.0  0.01  cold    1    0.00003   0.00000   7.0539e+02  -1.3563e-80   148.0000000000
  172 Eu2Ga4Se8          7.616900  126   79 134.0  0.01  cold    2   -0.00001   0.00000   3.9984e+03   1.7737e+03   134.0000000000
  173 O16Zr4             9.315200   96   76 144.0  0.01  cold    1   -0.00004   0.00000   6.6484e+02   4.7243e+02   144.0000000000
  174 Cu8F8NaS8Sr7       8.882800   30  176 335.0  0.01  cold    1   -0.00001   0.00000   1.5698e+03  -5.1282e-80   335.0000000000
  175 I2In2              4.405800  155   24  40.0  0.01  cold    1   -0.67969   1.36530   2.1714e+01   5.3879e+02    40.0000000004
  176 AlGeLi             6.519000   84   15  20.0  0.01  cold    1   -0.00002   0.08723   1.5527e+01   1.0852e+00    20.0000000000
  177 Rh9Si2Sn3Y3       17.301000   35  128 236.0  0.01  cold    1   -0.00005   0.00000   7.0818e+02  -1.5386e-80   236.0000000000
  178 Ca2O12Sr4W2        9.886300  140   84 160.0  0.01  cold    1   -0.00004   3.13631   5.9578e-50  -1.0409e-80   160.0000000000
  179 Cs6H10Pt2          5.130400   40   52  96.0  0.01  cold    1   -0.00003   2.21800  -4.5132e-07  -1.7949e-05    96.0000000000
  180 Cu4Gd4            13.467800  240   96 148.0  0.01  cold    2    0.00004   0.00000   1.4179e+03  -1.4169e-80   148.0000000000
  181 CuO3Sr2           10.064900  621   33  57.0  0.01  cold    1   -0.00005   0.00000   2.1783e+02  -5.5033e-81    57.0000000000
  182 PtSnZr            14.276700   72   25  42.0  0.01  cold    1   -0.56958   0.96823   3.1277e+01  -1.7637e-81    42.0000000134
  183 Nb12Si16Y8        13.387200   30  157 308.0  0.01  cold    1    0.00004   0.00000   2.7392e+03  -1.9706e-80   308.0000000000
  184 Ag2Co2O4           9.288500  162   56  96.0  0.01  cold    2    0.00004   0.00000   1.5082e+03   3.8826e-58    96.0000000000
  185 Se                 7.233100  120    8   6.0  0.01  cold    1    0.00002   0.00000   9.6282e+01   3.4851e+01     6.0000000000
  186 Mo6S8Sb           11.698400   60   78 147.0  0.01  cold    1   -0.00001   0.00000   1.5575e+03   6.5753e-42   147.0000000000
  187 Ge36               1.436300   16  267 504.0  0.01  cold    2    0.00000   0.00000   2.0695e+03   2.0293e+03   504.0000000001
  188 I8Pb4              4.155600   32   60 112.0  0.01  cold    1    0.00001   2.41993   7.0979e-16   1.8779e+03   112.0000000000

  189 H8O16Sr4Te4        3.666100   80   88 168.0  0.01  cold    1   -2.68936   3.55782   1.9691e+03   2.6571e+03   168.0000000000
  190 Cu2Sn4Sr2         10.138500  186   62 114.0  0.01  cold    1    0.00003   0.00000   6.8123e+02   1.2245e+02   114.0000000000
  191 C2Fe2N4            9.414600  180   38  60.0  0.01  cold    2    0.00001   0.00000   7.6516e+02   5.6668e+02    60.0000000000
  192 Ca2Cu2F8           4.845400  252   62 114.0  0.01  cold    2   -0.57011   0.94548   3.2112e+02   2.7526e+03   114.0000001294
  193 Cl6Ni2Tl2          4.935100   80   58 104.0  0.01  cold    2   -0.53348   0.85646   4.6776e+02   1.3152e+03   104.0000016237
  194 PY                11.330100   84   14  16.0  0.01  cold    1    0.00003   0.00000   1.9379e+02   7.4094e+01    16.0000000000
  195 PtS2               6.697000  144   18  28.0  0.01  cold    1   -0.73324   1.46641   1.7047e+02   2.2365e+02    28.0000000000
  196 Ba2Fe2O6          10.893900  232   50  88.0  0.01  cold    2   -0.00004   0.00000   3.1871e+02   3.0832e+03    88.0000000000
  197 Pd2Ti             17.996200  550   29  48.0  0.01  cold    1    0.00003   0.00000   4.0171e+02  -3.6509e-81    48.0000000000
  198 In4Pd2Sr2         11.082900  124   60 108.0  0.01  cold    1    0.00001   0.00000   6.8549e+02  -7.8247e-81   108.0000000000
  199 C4Mo12Ni12        19.545800   20  215 400.0  0.01  cold    1    0.00003   0.00000   6.8346e+03  -4.2155e-80   400.0000000000
  200 PdSe6Ta2           7.895800  231   45  80.0  0.01  cold    1   -0.00002   0.00000   1.8964e+02   6.9156e-34    80.0000000000
  201 Al6Ca4O16W         4.394600   20   88 168.0  0.01  cold    1   -0.00001   3.99409  -3.7228e-23   1.0359e+03   168.0000000000
  202 AlF6K2Na           5.504400   35   40  72.0  0.01  cold    1    0.00004   6.81898  -1.0409e-80   4.3892e+02    72.0000000000
  203 B6Ge4Ni16         17.079300   64  193 362.0  0.01  cold    1    0.00005   0.00000   1.2055e+03  -5.3854e-80   362.0000000000
  204 AuLuNi4           18.462300   56   63 116.0  0.01  cold    1    0.00000   0.00000   1.1534e+03  -1.2630e-80   116.0000000000
  205 Ga4Lu4Ni4         15.419100   96  121 224.0  0.01  cold    1    0.00000   0.00000   1.3425e+03   3.8540e+04   224.0000000000
  206 Ge2Ni2Pt4         19.259000  171   70 128.0  0.01  cold    1   -0.00004   0.00000   4.9012e+02  -6.9885e-81   128.0000000000
  207 Ag5Cl5Hg4P8        7.834300   54  131 250.0  0.01  cold    1   -0.60245   1.07297   5.6248e+02   1.1027e+03   250.0000000129
  208 Al4H16K4           1.518300   60   36  64.0  0.01  cold    1   -0.00004   5.08101  -7.1412e-81  -3.4049e-10    64.0000000000
  209 Cu2InY            13.094100   56   36  62.0  0.01  cold    1    0.00001   0.00000   2.6303e+02  -6.6155e-78    62.0000000000
  210 K4Na4Te4           4.007500   45   52  96.0  0.01  cold    1    0.00000   1.94594   1.0391e-14   7.8690e-15    96.0000000000
  211 Si16Ti20          12.603100   48  163 304.0  0.01  cold    1    0.00001   0.00000   3.6785e+03   3.0579e-23   304.0000000000
  212 As4Gd4S4          10.518700  356   76 116.0  0.01  cold    2   -0.20918   0.00000   1.0852e+02   4.2495e+02   116.0058711725
  213 CoCuO2            11.975800  580   28  48.0  0.01  cold    1   -0.37789   0.54907   1.0795e+02  -7.5994e-81    48.0002508094
  214 I2Se16Ta4          6.079700   40   86 162.0  0.01  cold    1    0.00001   0.00000   4.3194e+02   1.4508e+03   162.0000000000
  215 Hg4Pt             13.105100   47   54  96.0  0.01  cold    1   -0.00004   0.00000   1.1024e+02  -1.9171e-80    96.0000000000
  216 C4H4Cu4O20S4       1.568400   55  126 240.0  0.01  cold    1   -2.15125   3.45722   2.6857e+03   9.4761e-01   240.0000000000
  217 Ca12O4Si4          8.377300   48   86 160.0  0.01  cold    1    0.00004   0.18278   2.2457e+01   2.6627e-07   160.0000000000
  218 C4CdN4Se4Zn        1.861800  105   50  92.0  0.01  cold    1   -0.00003   3.13712  -1.4509e-13   1.9887e+03    92.0000000000
  219 AlAu2Zr           16.589200   56   32  53.0  0.01  cold    1   -0.00002   0.00000   3.0129e+02  -5.6809e-81    53.0000000000
  220 PbPd3             17.733700   56   40  68.0  0.01  cold    1    0.00001   0.00000   2.5340e+02  -5.3225e+02    68.0000000000
  221 FeGa5Sc           12.082700  168   52  92.0  0.01  cold    2    0.00004   0.00000   6.5207e+02   5.5049e-04    92.0000000000
  222 Sb                11.485600  145   13  15.0  0.01  cold    1    0.00004   0.00000   1.3696e+02   6.5628e+01    15.0000000000
  223 B4K2O12Ta2         5.434500   72   68 128.0  0.01  cold    1    0.00005   3.62628  -1.3083e-56   1.4067e+03   128.0000000000
  224 Pt2Sb2            15.365100   95   36  62.0  0.01  cold    1   -0.00005   0.00000   3.6774e+02  -3.2288e-81    62.0000000000
  225 F20Na8Sn6          4.080900   63  155 296.0  0.01  cold    1    0.00000   3.59810   9.4588e-49  -1.0749e+01   296.0000000000
  226 C8H24As6BiN2RbS12  3.877900   23  100 192.0  0.01  cold    1   -0.00003   1.86296   8.9817e-10   1.1946e+03   192.0000000000
  227 Co2Ni2Sn2         16.887400  190   52  98.0  0.01  cold    2   -0.00005   0.00000   1.1206e+03  -1.2500e-80    98.0000000000
  228 B2Mn              16.961300  528   17  21.0  0.01  cold    2    0.00002   0.00000   1.6682e+02   1.7480e-10    21.0000000000
  229 K2Mo6Te6           9.281200   30   75 138.0  0.01  cold    1    0.00001   0.00000   6.2284e+02  -1.4608e-80   138.0000000000
  230 B12H12K2           2.348700   24   37  66.0  0.01  cold    1   -0.00005   5.58891  -6.2141e-81  -3.9404e-11    66.0000000000
  231 Al10Br4La8         8.172700   42   79 146.0  0.01  cold    1   -0.00003   0.00000   1.9946e+03   1.4949e-01   146.0000000000
  232 O8P8Tm4            7.287300   40   98 180.0  0.01  cold    1    0.00003   0.00000   2.5529e+04   3.9225e+02   180.0000000000
  233 Al8Cu4Pr          11.220100  204   63 113.0  0.01  cold    2    0.00001   0.00000   3.0540e+03   1.5199e+02   113.0000000000
  234 B26Ni2Y8          12.818400   40  104 202.0  0.01  cold    1    0.00001   0.00000   1.5354e+03   1.1539e+03   202.0000000000
  235 InSm3             11.572900   70   49  61.0  0.01  cold    2   -0.00003   0.00000   2.4611e+03   4.8283e-81    61.0000000000
  236 K2N6Sn             2.776400  170   41  62.0  0.01  cold    2    0.00003   0.00000   8.1809e+02   9.4002e+02    62.0000000000
  237 Al2Ni4            14.818700  161   46  78.0  0.01  cold    1    0.00002   0.00000   6.1025e+02  -1.2497e-80    78.0000000000
  238 C16Ba8             8.445000   60   76 144.0  0.01  cold    1   -2.27296   2.86585   1.0152e+03   2.5339e+02   144.0000000000
  239 Bi2Rb2             6.281400  224   30  48.0  0.01  cold    2    0.00002   0.00000   5.5563e+02  -3.7464e-81    48.0000000000
  240 HNi               16.399800  256   14  19.0  0.01  cold    1   -0.00004   0.00000   1.2486e+02  -9.6919e-82    19.0000000000
  241 As2LaRu2          14.783700  288   32  53.0  0.01  cold    1    0.00001   0.00000   4.7394e+02   1.4063e-17    53.0000000000
  242 F4Pd2              7.365600  210   38  64.0  0.01  cold    2    0.00002   0.00000   8.6346e+02   7.1961e+02    64.0000000000
  243 H6IrSr2            9.468300   47   25  41.0  0.01  cold    1   -0.00001   2.85336   2.2775e+02   2.8392e+02    40.9999999999
  244 As4Lu4Pt4         15.889000   38   97 184.0  0.01  cold    1    0.00002   0.00000   2.9709e+02  -7.6711e-82   184.0000000000
  245 Rh4S8             13.574900   45   64 116.0  0.01  cold    1    0.00001   0.00000   1.4898e+03   1.7284e+02   116.0000000000
  246 HV2               16.117400  866   15  27.0  0.01  cold    1   -0.00003   0.00000   4.3628e+02  -3.0672e-81    27.0000000000
  247 Br12Cs4Sr4         2.823400   36   84 160.0  0.01  cold    1   -0.00001   4.52125  -6.8302e-37   1.6539e+03   160.0000000000
  248 Cu2LiP2Y          11.932100  126   36  62.0  0.01  cold    1    0.00004   0.00000   8.2257e+01   6.7848e+02    62.0000000000
  249 Al6Pd10           16.577600   90  107 198.0  0.01  cold    1    0.00001   0.00000   1.1566e+03  -2.0128e-80   198.0000000000
  250 AgAuZn2           16.942500   72   44  78.0  0.01  cold    1   -0.00005   0.00000   2.5686e+02  -1.5299e-80    77.9999999999
  251 C8K2N6             0.543500  138   44  80.0  0.01  cold    1   -2.33215   3.56867   6.0228e+02   1.6020e+03    80.0000000000
  252 B2H12Li6           2.474900  125   22  36.0  0.01  cold    1   -0.52185   0.83808   6.9420e+01   5.3385e+02    36.0000004729

  253 As2Cl10           -1.327300   64   44  80.0  0.01  cold    1   -0.62263   1.26093   1.5639e+03   2.9960e+02    80.0000000043
  254 AsBr3Ca3           5.205800   35   32  56.0  0.01  cold    1   -0.87796   1.66402   2.8616e+01   2.3860e+02    56.0000000000
  255 B4Cd6O12           6.629600   60   82 156.0  0.01  cold    1   -0.73464   1.43934   2.4373e+02   9.8457e+03   156.0000000005
  256 F6Na2Si            6.872100  116   36  64.0  0.01  cold    1   -0.00002   6.65039   1.0947e-19   1.6008e+03    64.0000000000
  257 K2La2O10Ti3        8.760600  349   72 136.0  0.01  cold    1   -0.63641   2.10637   5.7873e+02  -7.6620e-81   136.0000000003
  258 CaGaGeH            8.579000  143   23  38.0  0.01  cold    1   -0.29269   0.54790   4.6533e+00  -2.5350e+00    38.0001394325
  259 CCs4O4             3.081000  150   36  64.0  0.01  cold    2   -0.46671   0.68191   1.1571e+03   1.4126e-09    64.0000466674
  260 Ag2K6Se16Sn6       4.598300   30  142 272.0  0.01  cold    1   -0.60926   1.11763   1.0751e+03   8.3423e+02   272.0000000046
  261 Co2Ge2Mg2         10.626100   84   40  66.0  0.01  cold    1   -0.00003   0.00000   6.4385e+02   1.7853e+02    66.0000000000
  262 Gd4Rh4Sb4         15.958800  192  121 200.0  0.01  cold    2   -0.00004   0.00000   1.5356e+03  -4.5988e-81   200.0000000000
  263 Cu2K2S6Zr2         7.695700  129   62 116.0  0.01  cold    1   -0.34230   0.62472   3.3736e+01   7.4843e-35   116.0001096863
  264 Cl9Nb2S4Tl5        5.939700   95   93 178.0  0.01  cold    1   -0.00001   1.61733  -2.0389e-08   1.4563e+03   178.0000000000
  265 CoLaO6Sr2          8.992700   70   47  84.0  0.01  cold    2    0.00001   0.00000   1.0600e+03  -5.2501e-81    84.0000000000
  266 C4B4Dy2           13.480300  210   44  68.0  0.01  cold    2    0.00003   0.00000   2.6228e+03   2.4200e+02    68.0000000000
  267 LuPo              14.190000   72   28  41.0  0.01  cold    1    0.00001   0.32202   3.0120e+02  -6.1828e-18    41.0000000000
  268 Ag2Te             10.662500   56   27  44.0  0.01  cold    1    0.00001   0.00000   9.0310e+01  -1.1722e-20    44.0000000000
  269 Ca4Mg4Sn4          7.336000   60   58 104.0  0.01  cold    1    0.00004   0.00000   2.5592e+02   2.9491e+02   104.0000000000
  270 Na4O8W2            4.682200   29   60 112.0  0.01  cold    1   -0.00003   5.08290  -2.8182e-08   1.2038e+03   112.0000000000
  271 La10P2Pb6         10.525200   20  107 204.0  0.01  cold    1   -0.00005   0.00000   1.1318e+03   4.1303e-08   204.0000000000
  272 Ag3Al2La          12.899500   72   43  74.0  0.01  cold    1    0.00001   0.00000   7.0404e+02  -9.5246e-81    74.0000000000
  273 Ag2O14Se4Ta2       6.099400   64   90 172.0  0.01  cold    1   -1.27874   2.28113   1.1357e+03   1.9617e+03   172.0000000000
  274 Bi4Cs4Ge4S16       5.308500   44  130 248.0  0.01  cold    1   -0.00003   1.96893  -5.6988e-12   1.3807e+03   248.0000000000
  275 Cu2K2O4            4.173200  155   44  80.0  0.01  cold    1   -0.55241   0.92706   4.2854e+02   1.4567e+03    80.0000002326
  276 Cu2F6K2            5.443500   90   54  98.0  0.01  cold    1    0.00001   0.00000   5.6388e+02   2.1446e+03    98.0000000000
  277 Bi8O12             9.885300   44  100 192.0  0.01  cold    1   -0.00003   1.61597  -3.0092e-07   1.0062e+03   192.0000000000
  278 Cl4H8Mg2O16        3.322600   90   72 136.0  0.01  cold    1   -0.00000   5.48684  -1.4864e-80   1.9192e+03   136.0000000000
  279 Fe2H6             14.247100   84   26  38.0  0.01  cold    1   -0.00001   0.00000   5.6043e+02   3.8220e+01    38.0000000000
  280 Ge2Hg4O8           6.999700  125   82 156.0  0.01  cold    1   -0.79613   1.28706   4.6199e+02   1.0801e+03   156.0000000000
  281 MgO6Sr2W          11.222800  186   40  72.0  0.01  cold    1    1.28553   3.02798   3.3915e-07  -3.0343e-81    72.0000000000
  282 C2AuRb             4.703100  105   22  36.0  0.01  cold    1    0.00000   2.24069  -2.8200e-20   9.2228e+02    36.0000000000
  283 Fe2Gd8            11.879500   40  121 176.0  0.01  cold    2    0.00000   0.00000   2.5962e+03  -2.7645e-81   176.0000000000
  284 Li2MgTl            5.904700   56   16  21.0  0.01  cold    1    0.00004   0.00000   2.2292e+02  -1.7499e-11    21.0000000000
  285 CuLuS2            11.298800  126   32  56.0  0.01  cold    1    0.00003   1.39476  -3.9242e-08  -4.7189e-81    56.0000000000
  286 C4Li4N4           -1.681600   84   28  48.0  0.01  cold    1   -0.00003   5.69772  -1.1033e-22  -6.6024e-81    48.0000000000
  287 I2O2Sm2            6.380800  126   41  58.0  0.01  cold    2   -0.00002   0.00000   3.1217e+03   7.8433e-66    58.0000000000
  288 Ca12Cd8            7.115200   48  116 216.0  0.01  cold    2   -0.00001   0.00000   2.7848e+03   2.3756e-10   215.9999999999
  289 O14Rb12Ti4         5.863900   63  126 240.0  0.01  cold    1   -0.00003   3.22930  -8.8835e-41   1.6255e-27   240.0000000000
  290 CoFeGaV           17.914900  168   36  59.0  0.01  cold    2    0.00002   0.00000   5.7261e+02  -4.2110e-81    59.0000000000
  291 Hf5Pb             14.242700  108   44  74.0  0.01  cold    1   -0.00003   0.00000   1.2020e+03  -6.3507e-81    74.0000000000
  292 F6Na2Zn2           5.950300  256   54 100.0  0.01  cold    1   -0.00003   4.11889   5.8793e-52   1.4478e+03   100.0000000000
  293 C2H2La2            9.673900  277   21  32.0  0.01  cold    1    0.00000   0.00000   2.8298e+02  -1.3143e-82    32.0000000000
  294 Pd2Sn2            14.319100   95   38  64.0  0.01  cold    1   -0.00005   0.00000   2.9236e+02  -4.5310e-81    64.0000000000
  295 Pd6Rb4Se8          6.678000   95  100 192.0  0.01  cold    1   -0.55999   0.92264   8.9728e+02   7.5175e-12   192.0000008602
  296 CLi4O4             3.003900  306   21  40.0  0.01  cold    1    0.00001   4.57809  -1.8774e-07   1.4309e+02    40.0000000000
  297 Bi4Ca4Li4          7.796100   60   60 112.0  0.01  cold    1   -0.34110   0.54826   7.5847e+00  -1.5049e-80   112.0001462552
  298 Br4Cu4Te8          4.513900   70   80 152.0  0.01  cold    1   -0.48044   0.72309   1.3823e+03   2.1766e+03   152.0000255651
  299 Ir4V4             20.747200  144   64 112.0  0.01  cold    1    0.00004   0.00000   1.1249e+03  -3.2048e-81   112.0000000000
  300 F4Tl4              5.727200  100   41  80.0  0.01  cold    1    0.00000   3.25375   1.4607e-34   3.0026e+02    80.0000000000
  301 Na4S12Sn4Zn2       3.383800   64  107 204.0  0.01  cold    1   -0.99192   1.69415   1.5565e+03   1.7993e+03   204.0000000000
  302 B4Cl4H16Sr4        3.233300   72   52  96.0  0.01  cold    1   -0.00004   5.83343  -1.0807e-80   1.3939e+03    96.0000000000
  303 Nb4P4V4           17.697800  112   67 124.0  0.01  cold    1   -0.00003   0.00000   1.5528e+03  -7.3191e-81   124.0000000000
  304 In8Rh4Sc10        12.698800   56  152 282.0  0.01  cold    1    0.00004   0.00000   2.2465e+03  -2.3735e-80   282.0000000000
  305 AlF6KRb2           2.790700   35   40  72.0  0.01  cold    1   -0.00003   6.42894  -1.4679e-27   6.2731e+02    72.0000000000
  306 Ge16Li4Lu16       13.287800   32  337 636.0  0.01  cold    1   -0.00004   0.00000   2.5680e+03   2.0855e-75   636.0000000000
  307 Bi16Hf8           13.202800   36  178 336.0  0.01  cold    1    0.00001   0.00000   1.2714e+03   9.7461e+02   336.0000000000
  308 Br6IrO2            2.868300   58   42  69.0  0.01  cold    2   -0.00001   0.00000   3.1798e+03   1.7437e+03    69.0000000000
  309 Ir2Zr4            16.322900  102   45  78.0  0.01  cold    1   -0.00002   0.00000   1.3798e+03  -3.5817e-81    78.0000000000
  310 AsTe               7.314800   84   12  11.0  0.01  cold    1   -0.00004   0.00000   2.0679e+02  -8.7762e-02    11.0000000000
  311 CoO6Pb2W          12.414800   94   53  95.0  0.01  cold    2    0.00002   0.00000   1.0909e+03  -5.0660e-81    95.0000000000
  312 Hg4O14Sb4          9.876800   20  118 224.0  0.01  cold    1   -0.00003   0.00000   1.2990e+03   3.2701e+02   224.0000000000
  313 O8Si2Zr2          12.502200  301   44  80.0  0.01  cold    1   -0.00001   4.19174   1.0118e-58   1.0361e-73    80.0000000000
  314 C8Au4N8Zn2         1.293100   40   98 188.0  0.01  cold    1    0.00000   3.61200  -8.2070e-12   8.8172e+00   188.0000000000
  315 Al8Re4Y           12.861100  102   54  95.0  0.01  cold    1   -0.00001   0.00000   8.7066e+02   1.3261e-70    95.0000000000

  316 B4Ga2Ir10Mg4      16.688100   48  105 196.0  0.01  cold    1    0.00002   0.00000   8.9264e+02   1.0336e-17   196.0000000000
  317 As6O24SrZr4        4.301900   40  121 232.0  0.01  cold    1    0.00003   3.97555  -4.2474e-61   8.2070e+03   232.0000000000
  318 Ca3Hg33           12.261500   10  365 690.0  0.01  cold    1    0.00004   0.00000   2.5525e+03  -1.6386e-79   690.0000000000
  319 Co4Ge4Lu4         16.497000   96  119 224.0  0.01  cold    1    0.00001   0.00000   1.1497e+03  -1.0218e-80   224.0000000000
  320 As2LiO7Sc          6.204100  165   37  66.0  0.01  cold    1   -0.00003   3.33200   1.9711e-13   7.8683e+02    66.0000000000
  321 N2Tc2             21.761100  185   28  40.0  0.01  cold    1   -0.00001   0.00000   3.7754e+02   3.1777e-81    40.0000000000
  322 Pt2Ta2Te10         7.800900   86   64 118.0  0.01  cold    1   -0.00004   0.00000   6.3508e+02   3.8596e-35   118.0000000000
  323 Cr2N2Nb2          19.390400  144   38  64.0  0.01  cold    1   -0.00003   0.00000   3.8224e+02   9.7340e-24    64.0000000000
  324 La4Ni10Zn4        15.226000  116  156 304.0  0.01  cold    1   -0.00004   0.00000   1.6359e+03  -1.4768e-30   304.0000000000
  325 C2Os4             24.173900  111   44  72.0  0.01  cold    1    0.00005   0.00000   7.2398e+02  -1.0116e-82    72.0000000000
  326 As6Ir7Mg4         14.298100   29   77 143.0  0.01  cold    1    0.00005   0.00000   1.2227e+03   9.0327e+02   143.0000000001
  327 BiCo2Cr           18.542400  144   39  63.0  0.01  cold    2    0.00002   0.00000   2.2322e+03  -4.4828e-81    63.0000000000
  328 I16In8             1.986700   27  113 216.0  0.01  cold    1   -0.99250   1.74189   1.8736e+03   1.8211e+03   216.0000000000
  329 Cr4In2Pd4         15.210100  160   92 154.0  0.01  cold    2    0.00003   0.00000   2.0927e+03  -1.1599e+03   154.0000000000
  330 Br6K2Se            1.911300   20   37  66.0  0.01  cold    1   -0.66889   1.69043   4.3612e+02   1.5443e+03    66.0000000001
  331 Bi2I2O4Sr2         6.246700  105   48  88.0  0.01  cold    1   -1.64845   2.88922   3.4490e+02   2.4337e-50    88.0000000000
  332 Na2P4S12Y2         4.465300   92   70 132.0  0.01  cold    1   -1.92128   2.51406   6.5952e+02   2.1111e+03   132.0000000000
  333 Cs8H20Mg6          4.373000   63   56 104.0  0.01  cold    1    0.00002   3.32181  -9.3080e-49   9.3006e+01   104.0000000000
  334 CuMo6Se8          10.599900   60   81 151.0  0.01  cold    1   -0.00003   0.00000   1.8810e+03  -1.5551e-80   151.0000000000
  335 Mg4Rh4Y16         10.162100   32  135 252.0  0.01  cold    2   -0.00002   0.00000   4.2873e+03  -3.1548e-80   252.0000000000
  336 CrNaO2            10.057600  978   23  35.0  0.01  cold    2   -0.80799   1.45003   2.0473e+02  -3.1749e-81    35.0000000000
  337 Cl4                0.664400  172   18  28.0  0.01  cold    1    0.00001   2.32824   5.5763e-18  -4.5058e-14    28.0000000000
  338 LaNiO3            13.221900  112   29  47.0  0.01  cold    2   -0.00001   0.00000   3.3723e+02  -7.5363e-64    47.0000000000
  339 Ni2Zr8            12.508100   29   74 132.0  0.01  cold    1    0.00003   0.00000   2.8358e+03  -1.7789e-80   132.0000000000
  340 AlSb               6.503500   72   13  18.0  0.01  cold    1   -0.00003   1.24177  -6.5306e-07   2.8958e+01    18.0000000001
  341 C2Pb2Zr4          14.630400   54   49  84.0  0.01  cold    1    0.00003   0.00000   5.8188e+02  -1.7049e-81    84.0000000000
  342 O8W2Zn2            7.214600  230   62 116.0  0.01  cold    1   -0.00003   4.41754  -4.6907e-43   5.1447e+02   116.0000000000
  343 B8Ca4Rh8          13.605900   95  107 200.0  0.01  cold    1    0.00001   0.00000   8.6431e+02   4.3191e-64   200.0000000000
  344 K12O14Ti4          5.559800   63  126 240.0  0.01  cold    1   -0.00002   3.47736  -4.8459e-53   2.3902e-07   240.0000000000
  345 AgPPd5            17.556000   84   62 114.0  0.01  cold    1    0.00004   0.00000   5.0502e+02  -1.1041e-80   114.0000000000
  346 O19Rb8Ta6          4.851900   36  138 264.0  0.01  cold    1   -0.58425   3.49480   2.9603e+03   6.4333e+03   264.0000000040
  347 N3Nb4             19.259300  244   39  67.0  0.01  cold    1    0.00005   0.00000   5.3562e+02   8.5914e-20    67.0000000000
  348 As2MnO6            8.465400  204   37  61.0  0.01  cold    2   -0.32042   0.24873   1.2347e+02   8.5706e+02    61.0017905241
  349 Be4F16Li4Na4       3.718400   60   92 176.0  0.01  cold    1   -0.00003   7.37570  -3.7252e-80  -2.8939e-17   176.0000000000
  350 Se2Sn              4.784600  126   17  26.0  0.01  cold    1   -0.40109   0.69002   9.6371e+01   2.5086e+01    26.0000334014
  351 Ge2S2Zr2          13.440500  112   37  64.0  0.01  cold    1    0.00002   0.00000   2.5089e+02   1.4584e+01    64.0000000000
  352 Al2CoHf6          13.341500   56   56  95.0  0.01  cold    1   -0.00003   0.00000   1.9265e+03  -1.1349e-80    95.0000000000
  353 O6Rh4             14.457900  116   54 104.0  0.01  cold    1   -0.34932   0.53376   1.1221e+02  -8.2830e-81   104.0004824787
  354 O2Ti              13.721400  834   17  24.0  0.01  cold    1    0.00002   0.00000   1.8015e+02   4.4476e-82    24.0000000000
  355 LuPb3             12.807900   35   39  67.0  0.01  cold    1   -0.00004   0.00000   4.4114e+02   1.1765e-04    67.0000000000
  356 S12Sn4Sr4          7.416400   48   88 168.0  0.01  cold    1   -0.45934   0.74578   2.6600e+02   5.8569e+02   168.0000220009
  357 GdLiSe2            6.889000  378   24  33.0  0.01  cold    2   -0.60120   1.16532   7.2711e+00  -5.3425e-82    33.0000000013
  358 O6Rb4Sn4           6.243500   24   68 128.0  0.01  cold    1   -0.88032   1.59702   1.6888e+01   6.3615e+02   128.0000000000
  359 I6PdRb2            3.314800   20   44  78.0  0.01  cold    1    0.00004   0.00220   5.2317e+02   1.7762e+02    78.0000000000
  360 Mo                20.300200  220   12  14.0  0.01  cold    1    0.00004   0.00000   2.1892e+02   2.0909e-81    14.0000000000
  361 Ba2O14Si4Zn4       8.111700   64  105 200.0  0.01  cold    1    0.00004   3.36875   1.8282e-12   4.4477e+03   200.0000000000
  362 Pd3Tb             18.359700  112   44  73.0  0.01  cold    2   -0.00004   0.00000   1.1394e+03  -2.0804e-81    73.0000000000
  363 Ca2Co4Ga6         11.841500   80   89 166.0  0.01  cold    1    0.00002   0.00000   1.3704e+03   7.8958e-15   166.0000000000
  364 Mo3Si6            16.398900   64   38  66.0  0.01  cold    1   -0.00004   0.18984   3.0232e+01   3.3454e-42    66.0000000000
  365 Cu4Sr4             7.431200   38   64 116.0  0.01  cold    1    0.00001   0.00000   7.7195e+02   1.8254e-28   116.0000000000
  366 O3Xe               2.613300  116   22  36.0  0.01  cold    1   -0.00003   2.17994   3.1330e-24   1.0520e+03    36.0000000000
  367 C7B               11.634100  315   20  31.0  0.01  cold    1    0.00003   0.00000   1.7787e+02   2.8078e+02    31.0000000000
  368 CeCs2F6Na          7.780300   58   46  81.0  0.01  cold    2    0.00004   0.00000   2.9078e+03   2.1620e+03    81.0000000000
  369 Be4Cl16Na8         1.624800   48  105 200.0  0.01  cold    1    0.00002   5.44692  -3.0992e-45   4.2750e+03   200.0000000000
  370 Cs4F8O8P4          4.591100   48   84 160.0  0.01  cold    1   -0.00003   5.16881   4.4156e-50   3.8984e+03   160.0000000000
  371 F8S12Sn4Sr8        6.836000   32  138 264.0  0.01  cold    1    0.00005   2.05389  -1.0242e-11   1.0313e+03   264.0000000000
  372 F10H16N2          -1.065400  144   52  96.0  0.01  cold    1    0.00001   7.32163  -9.4697e-81  -1.0603e-80    96.0000000000
  373 SeTb              12.534900  168   18  25.0  0.01  cold    2    0.00004   0.00000   1.0473e+03   1.4337e-81    25.0000000000
  374 Cl4Na4O16          1.557900   80   84 160.0  0.01  cold    1   -3.87166   5.11470   1.6170e+03   1.4504e-04   160.0000000000
  375 Cl4N12O8S12        0.273400   60  109 208.0  0.01  cold    1   -0.58401   2.27507   1.8988e+03   3.5660e+03   208.0000000040
  376 N2Zr2             14.779500  126   23  34.0  0.01  cold    1    0.00000   0.00000   3.2618e+02  -8.6386e-03    34.0000000000
  377 Mg3Sb2             6.239200   84   23  36.0  0.01  cold    1    0.00002   0.12345   1.9300e+01   9.0645e-22    36.0000000000
  378 B6Li2S12Sr2        3.707400   68   62 116.0  0.01  cold    1   -0.00001   2.89959  -7.2407e-07   3.0430e+03   116.0000000001

  379 Ge4Mg4O12          7.059900  128   72 136.0  0.01  cold    1    0.00004   2.53277  -1.6182e-25   3.9932e+02   136.0000000000
  380 Au3Fe             18.745900  112   44  73.0  0.01  cold    2    0.00005   0.00000   1.2386e+03  -7.8526e-81    73.0000000000
  381 BiCoPt            15.453500  144   30  48.0  0.01  cold    2    0.00003   0.00000   8.3928e+02   3.5977e-78    48.0000000000
  382 Ge3I6              2.788300   38   46  84.0  0.01  cold    1   -1.24683   2.02384   6.2716e+02   2.3816e+03    84.0000000000
  383 Fe2Gd2O2P2        13.565600  168   58  90.0  0.01  cold    2   -0.00002   0.00000   7.0502e+02   3.9348e-03    90.0000000000
  384 O8Sn4              8.753000  290   56 104.0  0.01  cold    1   -0.44114   0.64721   5.2036e+01   4.4773e+00   104.0000141476
  385 Cu2HgSnTe4         6.547600  102   53  96.0  0.01  cold    1   -0.00000   0.00000   1.5105e+02  -2.6799e-02    96.0000000000
  386 Si6W10            19.721700  102   89 164.0  0.01  cold    1    0.00005   0.00000   1.4814e+03  -9.7056e-81   164.0000000000
  387 Bi2Mn2Rb2          7.478800   90   48  78.0  0.01  cold    2   -0.00002   0.00000   7.9620e+02  -1.0908e-80    78.0000000000
  388 Hf4Mn4Si4         14.985900  224   72 124.0  0.01  cold    2   -0.00005   0.00000   1.4286e+03  -1.2388e-80   124.0000000000
  389 B3O15P3Sr3         8.556900   44   76 144.0  0.01  cold    1   -0.00003   5.37084  -1.8774e-80   1.9955e+03   144.0000000000
  390 Ca8Cd8K4Sb12       7.976400   30  206 392.0  0.01  cold    1    0.00003   0.06408   1.4465e+02  -1.7695e+02   392.0000000000
  391 Br6Cs3La           0.704000   16   44  80.0  0.01  cold    1   -2.28648   4.19401   1.7357e+03   6.1496e+03    80.0000000000
  392 Na8O28W8           3.813400   32  184 352.0  0.01  cold    1   -2.53771   3.86477   3.4221e+03   4.3274e+03   352.0000000000
  393 C2AgRb             4.601200  105   22  36.0  0.01  cold    1   -0.00000   2.68546   1.0486e-20   1.5298e+03    36.0000000000
  394 F4N4O12Xe4         2.161900   69  100 192.0  0.01  cold    1   -0.00004   2.56867   5.9567e-35   5.4165e+03   192.0000000000
  395 O8Pb2Rb8           5.512300  123   78 148.0  0.01  cold    1    0.42875   1.59976   5.3804e-08  -6.5924e-63   148.0000000041
  396 Ag4In4Se12Si2      5.761400   60  109 208.0  0.01  cold    1   -0.41848   0.47180   5.2372e+02   2.9580e+03   208.0006486187
  397 Br2Ca3Si           7.430900  244   30  48.0  0.01  cold    1   -0.00004   0.00000   2.1359e+02   1.0601e+03    48.0000000000
  398 Al3CuGe2Tb3       12.325900   96   71 113.0  0.01  cold    2    0.00002   0.00000   5.3997e+03   4.5490e-42   113.0000000000
  399 F24Mo4            -2.755700   45  117 224.0  0.01  cold    1   -2.38674   4.11956   1.0230e+04   1.1577e-44   224.0000000000
  400 B4Ca8H4N8          7.282400   63   72 136.0  0.01  cold    1   -0.00004   3.02644  -9.5591e-48   3.6366e-11   136.0000000000
  401 Ge2Zn4Zr2         13.648100  288   72 132.0  0.01  cold    1    0.00001   0.00000   5.3240e+02   3.2683e-55   132.0000000000
  402 Ba8Pd2             5.808200   16   62 116.0  0.01  cold    1    0.00002   0.00000   1.5946e+03  -1.6018e-80   116.0000000000
  403 N8Rh4             16.386800  230   60 108.0  0.01  cold    1   -0.00001   0.00000   1.0031e+03  -4.5963e-81   108.0000000000
  404 Ag4As4K4S8         5.791900   70   94 180.0  0.01  cold    1   -0.78246   1.68558   8.4641e+02   3.2350e+01   180.0000000000
  405 Ga8O12             9.171700  100   92 176.0  0.01  cold    1   -1.15786   2.17014   1.8291e+03   3.4273e-77   176.0000000000
  406 CGaNi3            16.019600   84   40  71.0  0.01  cold    1    0.00003   0.00000   4.7287e+02  -6.6877e+02    71.0000000000
  407 Nb4P4Ru4          19.563300  112   74 136.0  0.01  cold    1   -0.00003   0.00000   6.1350e+02  -4.4434e-81   136.0000000000
  408 Na16Pb16           6.133700   30  193 368.0  0.01  cold    1    0.00004   0.00000   3.6440e+02  -1.7345e-35   368.0000000001
  409 Ba2Cu2LaO8Ta      10.955200   63   67 130.0  0.01  cold    1    0.00003   0.00000   3.2794e+02  -1.0690e-12   130.0000000000
  410 In5RhTm           12.448600  120   59 105.0  0.01  cold    2    0.00003   0.00000   2.4850e+03  -1.0053e-81   105.0000000000
  411 AlIr2Mn           18.674400  144   32  48.0  0.01  cold    2   -0.00004   0.00000   5.4926e+02   5.8239e-82    48.0000000000
  412 Be4K4O16P4         5.372400   45   88 168.0  0.01  cold    1    0.00004   5.25967  -1.1717e-54   3.2437e+03   168.0000000000
  413 C2O8Rb8            5.572300   72   68 128.0  0.01  cold    1   -0.61229   1.20176   3.0059e+03   9.4337e+03   128.0000000038
  414 Ru8Sn12           15.798000   30  157 296.0  0.01  cold    1   -0.00004   0.00000   1.3803e+02  -1.6422e-80   296.0000000000
  415 Na30Pb8            3.717000   20  202 382.0  0.01  cold    2    0.00001   0.00000   4.0658e+03   2.3447e-34   382.0000000000
  416 Li8O10W2           7.973600  244   60 112.0  0.01  cold    1   -0.00003   3.50563   1.1808e-67   2.6134e-10   112.0000000000
  417 KSe                1.665200  112   12  15.0  0.01  cold    2   -0.00003   0.00000   9.5695e+02   1.6785e+02    15.0000000000
  418 C4La4N8O2          9.956300  150   60 112.0  0.01  cold    1   -0.00005   3.31368   2.5314e-43   4.3314e-55   112.0000000000
  419 Ga2Li4             5.060200  216   24  38.0  0.01  cold    1    0.00004   0.00000   2.4022e+02   1.8764e+02    38.0000000000
  420 AsNiY             12.301100  114   22  34.0  0.01  cold    1   -0.00002   0.00000   2.9057e+02   2.1306e+02    34.0000000000
  421 B2Tc6             21.844700  292   55  96.0  0.01  cold    1    0.00005   0.00000   1.1638e+03  -1.3290e-81    96.0000000000
  422 BiNiPr            13.258500  112   31  46.0  0.01  cold    2   -0.00002   0.00000   2.1917e+03   6.3954e-20    46.0000000001
  423 Al2Sb2             8.880100  155   21  36.0  0.01  cold    1    0.00002   0.00000   2.5621e+02  -4.0085e+00    36.0000000000
  424 Na2                1.581700   84   14  18.0  0.01  cold    1    0.00003   0.00000   1.6986e+02   1.4045e+02    18.0000000000
  425 AsF6NS2            0.368600  150   36  64.0  0.01  cold    1   -0.00004   2.59774  -1.6155e-22  -5.2315e-09    64.0000000000
  426 BiCs2F6Na          4.675900   29   46  84.0  0.01  cold    1   -0.00004   5.04030  -1.1504e-33  -1.1167e+02    84.0000000000
  427 Fe2O2P2Pr2        13.594800  168   50  80.0  0.01  cold    2    0.00003   0.00000   3.6065e+03   7.4783e-06    80.0000000000
  428 FeSi              18.107600  165   15  20.0  0.01  cold    1    0.00004   0.00000   5.7466e+01   1.7644e-82    20.0000000000
  429 O14P2Sr3TeZn3      7.006200   44   99 190.0  0.01  cold    1   -0.00003   2.55465  -2.2933e-15   8.3224e+03   190.0000000000
  430 V                 16.727700  256   11  13.0  0.01  cold    1   -0.00004   0.00000   3.3365e+02   3.5640e-82    13.0000000000
  431 Cl6Mn2Na2          4.228000  180   54  90.0  0.01  cold    2    0.00002   2.32470  -2.6766e-10   1.9618e+03    90.0000000000
  432 Mn2Sb2            13.018400  190   36  60.0  0.01  cold    2    0.00002   0.00000   4.0792e+02   2.0860e-01    60.0000000000
  433 AlRu              16.079500  120   14  19.0  0.01  cold    1    0.00002   0.00000   3.8139e+02   5.5740e-82    19.0000000000
  434 Bi2Na8             4.241200  115   56 102.0  0.01  cold    1   -0.00004   0.00000   7.8766e+02   7.5425e-12   102.0000000000
  435 Fe2S12Ti6         10.287400   43   96 176.0  0.01  cold    1    0.00002   0.00000   3.1835e+03  -1.8244e-80   176.0000000000
  436 BiCs2F6Rb          6.069500   29   46  84.0  0.01  cold    1   -0.00004   4.78553   1.2690e-67   2.5444e+03    84.0000000000
  437 F2H12N2Na2O8P2     2.125300  117   60 112.0  0.01  cold    1    0.00002   4.84042  -2.4299e-45   1.8713e+03   112.0000000000
  438 B16H16N8Zn2       -1.006000   60   86 144.0  0.01  cold    2   -0.00003   0.00000   3.7451e+03   8.0476e+02   144.0000000000
  439 Cs2H2O8S2          1.879900  130   44  80.0  0.01  cold    1   -0.61148   5.55363   1.6448e+03   8.7803e+02    80.0000000042
  440 Cu2GeSe3           7.263900  343   40  70.0  0.01  cold    1    0.00001   0.00000   1.9288e+02   1.8303e-21    70.0000000000
  441 Cr4Ga12Hf6        14.315300  120  151 284.0  0.01  cold    2    0.00001   0.00000   1.5365e+03  -1.3147e-15   284.0000000000

  442 Eu2Se4             9.512800  204   41  58.0  0.01  cold    2    0.00002   0.00000   2.2369e+03   2.7582e-81    58.0000000000
  443 GaTi              13.559300  216   18  25.0  0.01  cold    1    0.00003   0.00000   2.7192e+02  -1.1904e-61    25.0000000000
  444 C4H8Ag4N4S8        5.153000   59   88 168.0  0.01  cold    1   -1.08642   1.91586   7.0921e+02   2.0734e+03   168.0000000000
  445 Rh2Si6Y6          11.911300  138   68 124.0  0.01  cold    1    0.00002   0.00000   1.5479e+03   1.0493e-32   124.0000000000
  446 Cl6N2Nb           -0.711000   40   40  65.0  0.01  cold    2    0.00003   0.00000   2.3319e+03  -1.8352e-03    65.0000000000
  447 C4O12Sr4           6.820100   60   68 128.0  0.01  cold    1   -0.00000   4.48225  -2.9964e-44   7.8373e+02   128.0000000000
  448 F12Pb4             3.601100   45   74 140.0  0.01  cold    1   -0.00002   1.85569  -1.3773e-08   2.3893e+03   140.0000000000
  449 Rb4                1.812900   50   24  36.0  0.01  cold    1    0.00004   0.00000   6.3703e+02   1.7450e+02    36.0000000000
  450 Cu2F8Sr2           4.533300  252   62 114.0  0.01  cold    2   -0.58226   1.00293   5.3148e+02   3.2392e+03   114.0000000294
  451 Co6W2             20.924800  168   71 130.0  0.01  cold    2    0.00004   0.00000   7.3289e+02  -1.5284e-80   130.0000000000
  452 Bi4Cs4S8           4.668500   60   76 144.0  0.01  cold    1   -0.91303   1.50271   1.2356e+03   3.7238e-11   144.0000000000
  453 Cl18Cs6Ti4         4.680300   32  128 228.0  0.01  cold    2    0.00002   0.00000   5.4297e+03   7.7957e+03   228.0000000000
  454 Te2                6.785900  288   12  12.0  0.01  cold    1    0.00001   0.00000   2.7387e+02   2.0238e-05    12.0000000000
  455 Mo12N4Pt8         21.787500   20  168 316.0  0.01  cold    1    0.00004   0.00000   8.1661e+02  -5.2451e-81   316.0000000000
  456 Ir6La9            14.207500   40  101 189.0  0.01  cold    1    0.00004   0.00000   1.9576e+03  -7.5396e-81   189.0000000000
  457 As2BaRh2          12.641000  288   32  54.0  0.01  cold    1   -0.00000   0.00000   6.9591e+02   4.3782e+02    54.0000000000
  458 N4Re2             18.675200  621   30  50.0  0.01  cold    1    0.00004   0.00000   2.5222e+02   2.9071e+00    50.0000000000
  459 Cu26La2           14.676900   20  275 516.0  0.01  cold    1   -0.00004   0.00000   1.8076e+03  -1.1460e-79   516.0000000000
  460 C4Cu8O20           5.805400   93  147 288.0  0.01  cold    1   -0.00004   0.00542   1.3502e+03   4.3162e+03   287.9999999999
  461 NdSb               9.816700  144   21  29.0  0.01  cold    2    0.00005   0.00000   1.4107e+02   8.1745e-01    29.0000000000
  462 C4O8              -2.556900   80   36  64.0  0.01  cold    1    0.00000   6.54571  -1.9401e-32  -7.0529e-81    64.0000000000
  463 Ba8Ga8S20          5.441500   34  159 304.0  0.01  cold    1   -2.14857   2.75968   1.3791e+03  -2.4827e+00   304.0000000000
  464 B2Ga2O6           10.460600  146   38  68.0  0.01  cold    1    0.00004   3.84116   1.9899e-13   5.0511e+02    68.0000000000
  465 Ba5Ga5Sn           8.868400   30   71 129.0  0.01  cold    1    0.00001   0.00000   5.9897e+02   4.4740e+02   129.0000000000
  466 Ga2Se2             4.422100  231   23  38.0  0.01  cold    1   -0.43590   0.68097   8.5163e+01   2.7610e+02    38.0000113787
  467 Au2Mg2O4          10.613900  200   38  66.0  0.01  cold    1   -0.00005   0.00000   2.1843e+02   9.0207e-29    66.0000000000
  468 O24Rb4Se2W6        6.550500   27  144 276.0  0.01  cold    1   -0.00004   2.73032   1.3453e-29   3.4985e+03   276.0000000000
  469 I2S2Sm2            4.827300  292   40  58.0  0.01  cold    2    0.00002   0.00000   3.0982e+03   1.4793e-23    58.0000000000
  470 GdPd2Si2          15.080000  576   40  62.0  0.01  cold    2    0.00002   0.00000   5.0902e+02  -1.6085e-81    62.0000000000
  471 Ba2Cu3O6SY         9.752000  108   71 130.0  0.01  cold    1    0.00000   0.00000   1.1526e+03  -8.2747e-49   130.0000000000
  472 Pt4Sn4Sr4         12.301200   80   86 160.0  0.01  cold    1   -0.00003   0.00000   7.5110e+02  -1.1019e-80   160.0000000000
  473 AlF6K3             2.254900   35   40  72.0  0.01  cold    1    0.00001   6.29952  -6.2728e-21   4.1512e+02    72.0000000000
  474 Br4Hg6Se6Zn2       5.903900   44  114 224.0  0.01  cold    1    0.00003   0.00000   1.2094e+03  -2.3009e+01   224.0000000000
  475 B6Na6S12           2.818300   44   76 144.0  0.01  cold    1   -1.94397   2.57102   1.6473e+02   1.0150e+03   144.0000000000
  476 GaNi2Ta           17.677300   84   36  62.0  0.01  cold    1    0.00001   0.00000   4.0931e+02   2.2733e-66    62.0000000000
  477 H4O10S2Zn2         3.591000  160   62 116.0  0.01  cold    1   -2.62040   4.32900   9.0734e+02   1.6780e+03   116.0000000000
  478 Mg2O2              2.648000  135   12  16.0  0.01  cold    1   -2.33338   3.42394   7.1893e+01   6.7669e+02    16.0000000000
  479 As4Lu2Ni8         16.055800   70  115 214.0  0.01  cold    1    0.00002   0.00000   1.6436e+03   2.3950e-57   214.0000000000
  480 Ag2La2Sn2         12.453200   56   49  88.0  0.01  cold    1    0.00005   0.00000   8.1568e+01  -8.5543e-81    88.0000000000
  481 Lu8S16Zn4          7.926100   48  197 376.0  0.01  cold    1   -1.20049   2.29871   1.8358e+02   2.4193e-32   376.0000000000
  482 CRb                4.665600   84   12  13.0  0.01  cold    1   -0.00003   0.00000   4.8111e+02   4.3340e-82    13.0000000000
  483 AlCsMo2O8          3.356400   50   48  88.0  0.01  cold    1   -0.00002   3.87568  -1.1395e-08   1.2766e+03    88.0000000000
  484 B2I6               0.172700   36   28  48.0  0.01  cold    1   -1.22228   2.67889   1.0554e+03   2.1512e+03    48.0000000000
  485 Al2CdSe4           4.958400  186   25  42.0  0.01  cold    1   -0.00002   1.99313   1.4673e-14   4.2704e+02    42.0000000000
  486 C4H16Cl2N2O2Si2    1.888400  123   42  76.0  0.01  cold    1   -0.00002   5.11328  -7.5361e-81  -9.2184e-43    76.0000000000
  487 Cu22Si8Y6         13.819800   21  274 516.0  0.01  cold    1    0.00001   0.00000   2.2649e+03  -1.0411e-79   516.0000000000
  488 DyO2Rb            10.819900  576   27  41.0  0.01  cold    2    0.00004   0.00000   1.2141e+03  -1.2522e-31    41.0000000000
  489 Ir4Si4Zr4         16.990200   96   68 124.0  0.01  cold    1    0.00001   0.00000   1.4230e+03  -3.2803e-81   124.0000000001
  490 Cs4Li2O8V2         4.238400   84   62 116.0  0.01  cold    1   -2.35035   3.93956   2.0153e+03   1.3397e-25   116.0000000000
  491 Bi8Ir4            13.660700  100   96 180.0  0.01  cold    1   -0.00004   0.00000   2.6005e+02   2.7613e+02   180.0000000000
  492 ISbSr2             5.983200  146   25  42.0  0.01  cold    1   -0.62328   1.26373   2.3648e+02   6.6065e-43    42.0000000062
  493 Ba4Ge4Ni4          9.879400   72   90 168.0  0.01  cold    1   -0.00001   0.00000   1.5540e+03   2.6844e+02   168.0000000000
  494 LiMgPtSn          11.379600   72   22  35.0  0.01  cold    1    0.00000   0.00000   2.7149e+02   3.4071e-08    35.0000000000
  495 Sn6Zr10           13.908200   35  109 204.0  0.01  cold    1   -0.00002   0.00000   1.4905e+03  -1.3125e-80   204.0000000000
  496 Ba2F2Mn2P2        10.572000  126   42  74.0  0.01  cold    2    0.00000   0.00000   9.2200e+02  -6.9633e-01    74.0000000000
  497 C2                -5.938700   42   12   8.0  0.01  cold    2   -0.00003   0.00005   6.0849e+03   6.0384e+02     8.0000000000
  498 C12Li              7.418400   76   33  51.0  0.01  cold    1    0.00001   0.05215   3.5750e+02   9.4109e+02    51.0000000000
  499 BBe2               7.269500  145   10  11.0  0.01  cold    1   -0.00001   0.00000   1.4705e+02   5.7192e+01    11.0000000000
  500 As2CaO6            7.693800  102   32  56.0  0.01  cold    1   -0.00002   2.98900   7.6995e-12   4.1363e+02    56.0000000000
  501 PbS2               5.810000  147   17  26.0  0.01  cold    1   -0.30070   0.17813   9.8574e+01  -1.3075e+00    26.0047286765
  502 Ca2O6Si2          12.719700  280   36  64.0  0.01  cold    1    0.00004   3.76278   4.1836e-64   1.3844e+02    64.0000000000
  503 Hf4S12Sn4          6.503600   42   92 176.0  0.01  cold    1   -0.63089   1.23260   2.0954e+02   9.8982e+02   176.0000000049
  504 In2La4            10.956900   48   42  70.0  0.01  cold    1    0.00003   0.00000   1.6937e+03  -1.0367e-81    70.0000000000

  505 Co2ScSi2          13.631700  349   32  53.0  0.01  cold    1    0.00000   0.00000   4.5652e+02   2.8154e-44    53.0000000000
  506 As4Fe4            14.412900  280   48  84.0  0.01  cold    2   -0.00003   0.00000   9.1991e+02   2.9726e+02    84.0000000000
  507 F24N12P12          3.035700   36  151 288.0  0.01  cold    1    0.00003   5.79065   1.6969e-80  -8.2701e-26   288.0000000000
  508 CAg               14.795300  145   17  23.0  0.01  cold    1    0.00002   0.00000   2.3477e+02   3.5228e-35    23.0000000000
  509 Cs4P28             4.428200   27   92 176.0  0.01  cold    1   -0.70596   1.33372   3.9800e+02   2.6153e+03   176.0000000002
  510 Hf10Sn6           14.472700   35  105 204.0  0.01  cold    1    0.00004   0.00000   1.3654e+03  -1.9031e-80   204.0000000000
  511 C8Hg8N8Rb2         0.719200   20  131 250.0  0.01  cold    2    0.00004   0.00000   1.0210e+04   1.5553e+02   250.0000000000
  512 Au4Mn             18.771300  602   54  91.0  0.01  cold    2    0.00002   0.00000   2.9918e+02  -1.0020e-80    91.0000000000
  513 Co8Ge14Sc8        14.145800   75  223 420.0  0.01  cold    1    0.00000   0.00000   3.4654e+03   1.1844e-08   420.0000000000
  514 B5Cu3Pt9          18.882600   56  116 216.0  0.01  cold    1    0.00004   0.00000   6.0074e+02  -1.3401e-80   216.0000000000
  515 CaCu3O12Sn4       10.442400   70  103 195.0  0.01  cold    2   -0.40414   0.50791   9.7458e+02   6.3784e-10   195.0003363752
  516 Au2N2Sr4           9.584600  215   49  88.0  0.01  cold    1    0.00002   0.00000   1.3030e+02  -7.2497e-61    87.9999999999
  517 H4K5NS17Sn5Zn4     3.312400   30  160 306.0  0.01  cold    1   -0.93622   1.43462   1.9108e+03   3.0867e+03   306.0000000000
  518 Cu4Na4O4           5.552400  102   72 136.0  0.01  cold    1   -0.68177   1.25353   1.0118e+03   3.8230e+03   136.0000000002
  519 As4Co4S4           8.938500  160   60 112.0  0.01  cold    2    0.00002   0.00000   1.3886e+03  -5.4506e-59   112.0000000000
  520 Ba8O2P4            7.245200   64   60 112.0  0.01  cold    1   -0.63045   1.05726   5.7862e+02  -1.9766e-12   112.0000000063
  521 C2Hf4S2           15.514000   81   40  68.0  0.01  cold    1    0.00000   0.00000   2.1401e+02   8.3628e+02    68.0000000000
  522 Ca2H4O10Si2Zn2     6.111500  185   70 132.0  0.01  cold    1   -0.00003   3.66496  -5.5315e-35   3.9848e+03   132.0000000000
  523 Ag2Sn2Sr          11.106700  196   43  76.0  0.01  cold    1   -0.00003   0.00000   3.0447e+02   9.9540e-32    76.0000000000
  524 Cr2La2O6          13.617000  232   50  86.0  0.01  cold    2   -0.55610   0.72499   2.9061e+02  -2.1228e-81    86.0000057208
  525 Cl4O4Sr2           3.189500  280   44  72.0  0.01  cold    2   -0.34857   0.45859   5.7439e+02   8.5732e+02    72.0027034979
  526 AlP                5.930400  104    8   8.0  0.01  cold    1    0.35540   1.63131   4.3942e-07   1.3272e+02     8.0000000000
  527 B2Bi2O6            9.126000  180   40  72.0  0.01  cold    1   -0.00005   2.71343   2.1765e-22   5.4026e+02    72.0000000000
  528 Rh2Sb4Ti10        14.959900   75  116 214.0  0.01  cold    1    0.00001   0.00000   4.1510e+03  -2.3647e-80   214.0000000000
  529 B4LaO12Sc3         8.003300   65   68 128.0  0.01  cold    1   -0.00004   4.20492  -1.0553e-35   2.4310e+03   128.0000000000
  530 La4O12Y4          11.466600   60   84 160.0  0.01  cold    1   -0.00002   4.40351  -2.3597e-80  -3.8894e-81   160.0000000000
  531 OZn               12.508300  165   18  26.0  0.01  cold    1   -0.31506   0.00000   1.3271e+02  -3.2242e-81    26.0051166045
  532 P3Ru3Sc3          16.251300   70   54  96.0  0.01  cold    1    0.00005   0.00000   5.4980e+02  -5.9766e-81    96.0000000000
  533 O16Si8             2.941900   40   68 128.0  0.01  cold    1   -0.00004   5.23125  -4.6525e-59   3.5181e+03   128.0000000000
  534 B4Li4O12Zn4        5.778700  190   92 176.0  0.01  cold    1    0.00003   3.46683  -1.8551e-18   5.8236e+03   176.0000000000
  535 GeO5Pb3            8.598100  170   47  86.0  0.01  cold    1   -0.00004   1.80553  -1.5694e-12   1.2796e+03    86.0000000000
  536 AsNd               9.172800  168   16  19.0  0.01  cold    2   -0.00000   0.00000   7.6659e+01  -1.5370e+01    19.0000000000
  537 PbS                7.783700  133   14  20.0  0.01  cold    1   -0.00000   0.00000   3.5351e+01   1.3616e+02    20.0000000000
  538 As2Mn2Sr           9.720000  200   30  50.0  0.01  cold    2    0.00004   0.00000   8.3317e+02  -1.8123e-43    50.0000000000
  539 Ca8Cl8O12Si4       5.281600   36  117 224.0  0.01  cold    1   -0.00002   5.10108  -9.4858e-14   4.5800e+03   224.0000000000
  540 CrNb3             17.594000   56   33  53.0  0.01  cold    1   -0.00003   0.00000   1.3931e+03  -2.3585e-81    53.0000000000
  541 C2H6N6Yb2          9.348400  144   51  92.0  0.01  cold    2    0.00003   0.00000   3.2745e+03   4.9163e+01    92.0000000000
  542 CGeI3N             0.538400   88   23  44.0  0.01  cold    2   -0.57567   1.17516   1.9390e+02   1.6706e+03    44.0000000043
  543 La4Ni3O8          13.789100  349   76 146.0  0.01  cold    1    0.00004   0.00000   6.0295e+02  -1.1690e-80   146.0000000000
  544 Cd2Cu4Lu4         14.404200   70  109 200.0  0.01  cold    1   -0.00001   0.00000   1.6529e+03  -1.4832e-80   200.0000000000
  545 Ir4La12           12.478300   96  105 192.0  0.01  cold    2   -0.00003   0.00000   3.8964e+03  -8.8190e-81   192.0000000000
  546 Al2B6Ni21         16.710600   20  214 402.0  0.01  cold    1   -0.00001   0.00000   3.0931e+03  -6.9299e-80   402.0000000000
  547 Na2Sn10            7.847000   30   85 158.0  0.01  cold    1    0.00002   0.00000   6.1630e+02   1.2241e+03   158.0000000000
  548 BiHo              12.838800  112   25  36.0  0.01  cold    2   -0.00005   0.00000   1.8462e+03   2.0432e-02    36.0000000000
  549 Cs2O4Y2            8.330700   72   36  64.0  0.01  cold    1   -0.66633   2.90630   7.3422e+02   7.8785e+02    64.0000000051
  550 In4Li4S12Si2       4.488400   60   76 144.0  0.01  cold    1    0.00003   2.12241  -5.1030e-09   1.5387e+03   144.0000000000
  551 Na8Se12Sn4         3.108400   58  105 200.0  0.01  cold    1   -0.75563   1.30958   1.3445e+03   2.4572e+03   200.0000000002
  552 Ba2LaO6Sb         10.259600  125   45  82.0  0.01  cold    1    0.00001   3.81246  -4.2334e-43   1.5057e-18    82.0000000000
  553 Se6                2.642300  125   22  36.0  0.01  cold    1   -0.60765   1.53364   3.6422e+02   4.0443e+02    36.0000000026
  554 Bi8Rh4            13.536400  100  100 188.0  0.01  cold    1   -0.00002   0.00000   5.7773e+02   2.8948e+02   188.0000000000
  555 Rh4Si6Y6          13.116300  108   86 158.0  0.01  cold    1    0.00001   0.00000   1.4452e+03  -1.2986e-80   158.0000000000
  556 As2BaO8Zr          6.202200  140   44  80.0  0.01  cold    1    0.00004   3.40242   1.4567e-28  -7.8795e+01    80.0000000000
  557 Lu8O20Si4         12.800500   72  176 336.0  0.01  cold    1   -0.00003   4.39007   1.5651e-53   1.0137e-81   336.0000000000
  558 C8B4N8Rb4          2.991900  156   66 120.0  0.01  cold    2   -0.00000   0.18316   4.9099e+02  -1.5417e-29   120.0000000000
  559 C4Eu8I12Li4N8      8.497800   20  180 288.0  0.01  cold    2   -0.42803   0.58170   1.0552e+04  -1.5817e+02   288.0017944020
  560 Al2F2Na2O8P2       6.938300  160   52  96.0  0.01  cold    1    0.00002   5.37540  -1.3122e-80   2.0314e+03    96.0000000000
  561 Al4O6              9.342800  488   28  48.0  0.01  cold    1   -0.00000   4.43099   4.4465e-68   1.0287e+03    48.0000000000
  562 Co2FeIn           16.521000  168   40  63.0  0.01  cold    2    0.00004   0.00000   3.7359e+02   6.3560e-27    63.0000000000
  563 C8Lu8Re4          16.956800   60  155 292.0  0.01  cold    1   -0.00004   0.00000   1.2438e+03   3.5455e-81   292.0000000000
  564 As4Ba8Ga4Se20      6.403700   27  142 272.0  0.01  cold    1    0.00002   1.88746   1.8540e-10  -2.7958e+01   272.0000000000
  565 As4Fe4Nb4         17.460500  112   74 136.0  0.01  cold    1    0.00002   0.00000   6.5105e+02  -1.1191e-80   136.0000000000
  566 Pb6Sb2Zr10        14.534700   28  124 234.0  0.01  cold    1    0.00001   0.00000   1.4770e+03  -1.1705e-80   234.0000000000
  567 Na2O2Pt            8.125800  621   27  46.0  0.01  cold    1   -0.69075   1.43799   2.4785e+02   4.9722e-18    46.0000000000
  568 O14Pb4Sn4          9.253600   20  105 196.0  0.01  cold    1    0.00002   0.00000   1.3540e+03   2.6034e-15   196.0000000000

  569 GdS                9.169900  144   20  24.0  0.01  cold    2   -0.00002   0.00000   6.8956e+02   7.1943e-82    24.0000000000
  570 Cl18Ta6Tl4         6.625500   55  134 256.0  0.01  cold    1   -0.00001   1.39337   5.4697e-09   9.4512e+03   256.0000000000
  571 Fe2Se4            11.107300  175   32  56.0  0.01  cold    1   -0.30801   0.35581   3.0824e+02  -1.0844e-76    56.0034071659
  572 Ca4Ga2Pt4         12.006200  140   70 130.0  0.01  cold    1   -0.00004   0.00000   6.9256e+02  -1.0852e-80   130.0000000000
  573 Cs8Ge16Na8         5.186500   42  193 368.0  0.01  cold    1   -0.58876   0.92344   9.6771e+02  -2.7957e-28   368.0000003054
  574 Sb16Sn12Sr4        8.528900   36  237 448.0  0.01  cold    1   -0.00004   0.00000   2.9608e+02   5.8430e+02   448.0000000000
  575 Cl2O2Sm2           9.397900  168   41  58.0  0.01  cold    2    0.00000   0.00000   2.5189e+03   2.6826e-81    58.0000000000
  576 CLuRu3            20.275800   56   44  77.0  0.01  cold    1    0.00005   0.00000   6.3589e+02   9.9996e-82    77.0000000000
  577 CoO3Sm            14.100600  168   35  51.0  0.01  cold    2   -0.00003   0.00000   2.8861e+03   6.7265e-82    51.0000000000
  578 Cs2Cu2O2           6.196100  125   38  68.0  0.01  cold    1   -0.59450   1.16764   8.3601e+01   1.7312e-03    68.0000000041
  579 F3HgK              3.966000  186   29  50.0  0.01  cold    1   -0.37758   0.54325   7.0230e+01   4.8146e+02    50.0001359708
  580 Cd4I2P6            6.517600   88   50  92.0  0.01  cold    1   -0.62264   1.08696   1.8546e+02   9.8463e+00    92.0000000049
  581 Mg2Se8Tm4          6.026600   40   80 144.0  0.01  cold    2    0.00001   0.00000   7.3864e+03   3.2894e-43   144.0000000000
  582 AgPt3             20.360500   56   39  67.0  0.01  cold    1   -0.00002   0.00000   7.5857e+02  -7.0399e-82    67.0000000000
  583 Ge6NiY2           11.727700  216   67 124.0  0.01  cold    1    0.00004   0.00000   3.8200e+02   3.3038e+02   124.0000000000
  584 Ga5La3O14Ti        9.044900   47  101 194.0  0.01  cold    1   -0.00004   3.19883  -8.0796e-33   6.3850e-38   194.0000000000
  585 GaO6Sr2Ta         12.086800  186   45  82.0  0.01  cold    1    0.00003   4.12822   2.1867e-72  -2.2587e-81    82.0000000000
  586 Cu4Mg4P4          10.230000   96   57 104.0  0.01  cold    1    0.00005   0.00000   4.9544e+01  -3.8626e-26   104.0000000000
  587 Lu3Rh9Si2Sn3      18.678400   35  150 278.0  0.01  cold    1   -0.00005   0.00000   7.7674e+02  -7.2687e-81   278.0000000000
  588 Al2Gd4Ge4         12.338600  280   87 134.0  0.01  cold    2   -0.00005   0.00000   9.8919e+02   4.6738e-13   134.0000000000
  589 BiLuPd            15.165900   56   34  58.0  0.01  cold    1    0.00000   0.00000   4.0243e+01  -1.6357e-81    58.0000000000
  590 Si2Ti2Y2          10.931300  168   34  54.0  0.01  cold    2   -0.00001   0.00000   1.3159e+03   5.3135e-59    54.0000000000
  591 Be2Li2P2           6.810800  112   18  24.0  0.01  cold    1    0.00003   0.00000   3.1174e+02   7.1141e+00    24.0000000000
  592 C4H12O12Pd2S4      2.626200   96   84 160.0  0.01  cold    1   -0.00004   1.59310   2.5399e-10   1.9445e+03   160.0000000000
  593 H2Se               5.930900  240    9   8.0  0.01  cold    2   -0.00001   0.00000   1.1012e+02   8.6461e+01     8.0000000000
  594 Br20La4Rb8         3.964600   18  134 256.0  0.01  cold    1    0.00002   3.60117  -3.0273e-58   5.5526e+03   256.0000000000
  595 Br16Ga8            2.966300   36  113 216.0  0.01  cold    1   -0.00001   3.08276   4.1047e-17   4.5035e+03   216.0000000000
  596 Br20In12Sn4        3.880000   18  184 352.0  0.01  cold    1   -1.74772   2.34324   9.1783e+02   1.2552e+03   352.0000000000
  597 BiNa8O3            3.693800   40   57 105.0  0.01  cold    2    0.00004   0.00000   1.3200e+03   1.7065e-27   105.0000000000
  598 Ba6Ge10            9.048800   48  107 200.0  0.01  cold    1   -0.00001   0.00000   1.3271e+03   9.2246e+02   200.0000000000
  599 B4Cd2F2K2O12Zn4    5.025000   36  115 220.0  0.01  cold    1   -1.34721   2.72091   8.5906e+02   7.5128e+03   220.0000000000
  600 Br12La12Ni4        8.599800   36  148 288.0  0.01  cold    2   -0.00005   0.00000   3.4580e+03  -3.1207e-80   287.9999999999
  601 B8La2Ru8          16.965100   66   92 174.0  0.01  cold    1    0.00004   0.00000   2.7566e+03   6.5620e+03   174.0000000000
  602 Ag3Sb             15.413400  175   41  72.0  0.01  cold    1   -0.00002   0.00000   2.2641e+02  -8.8132e-81    72.0000000000
  603 B4Fe2Mo4          17.200600  180   59 100.0  0.01  cold    2   -0.00001   0.00000   1.2375e+03  -6.2263e-81   100.0000000000
  604 H4O8P2Rb2          2.794500   59   44  80.0  0.01  cold    1   -0.00003   5.40017  -3.0251e-17   1.4967e+03    80.0000000000
  605 Si4Zr2            12.863900  301   26  40.0  0.01  cold    1   -0.00001   0.00000   4.2763e+02   1.1617e+02    40.0000000000
  606 C4CoLiO4           2.035100   35   34  60.0  0.01  cold    1    0.00004   3.96497  -2.4344e-47   6.4429e+01    60.0000000000
  607 Li4Mg4O16P4        6.169000   75   72 136.0  0.01  cold    1   -0.00002   5.43515  -1.5703e-80   6.4192e+02   136.0000000000
  608 Cd2               10.540000  150   18  24.0  0.01  cold    1    0.00001   0.00000   7.8983e+01   9.8870e+01    24.0000000000
  609 AlN               10.929300  195    8   8.0  0.01  cold    1   -0.57157   4.42471   1.1460e+01   2.1653e-81     8.0000000016
  610 In4Li8O8           6.691900  126   66 124.0  0.01  cold    1   -0.31745   0.48128   2.8532e+02   1.6672e+03   124.0024035011
  611 Na2O3Ti            8.111500  865   28  48.0  0.01  cold    1    0.00003   1.34103  -1.4721e-08  -5.5915e-81    48.0000000000
  612 Br2Eu2H2           9.753500  168   33  50.0  0.01  cold    2    0.00003   0.27685   3.2968e+03   1.3428e-81    49.9999999999
  613 C8H28Al2F8N2O2    -0.543200  128   76 144.0  0.01  cold    1   -0.00002   6.53518  -5.7143e-19  -9.8422e-48   144.0000000000
  614 B8Ca4O16           5.817500   72   84 160.0  0.01  cold    1   -0.00004   5.22755  -4.9472e-53   3.2237e+03   160.0000000000
  615 Hf10Sb6Zn2        15.640400   35  133 250.0  0.01  cold    1   -0.00001   0.00000   1.5517e+03  -3.1556e-80   250.0000000000
  616 Ni4Sc2Si6         12.396900  349   66 118.0  0.01  cold    1   -0.00000   0.00000   1.2167e+03   1.5013e+02   118.0000000000
  617 Ag4Cs4O4           0.964500   56   72 136.0  0.01  cold    2   -0.51824   0.96743   8.4717e+02   1.2591e+03   136.0000002531
  618 Cr3Nb             18.838400   84   32  55.0  0.01  cold    1   -0.00002   0.00000   4.8970e+02  -4.4095e-81    55.0000000000
  619 Ca4N4O8Ta4        10.915800  100   84 160.0  0.01  cold    1   -0.82623   1.68381   1.0620e+02  -1.1571e-80   160.0000000000
  620 HfO3Pb            10.596700  186   26  44.0  0.01  cold    1   -0.00004   2.72285  -1.4363e-24   6.2047e-53    44.0000000000
  621 C2H10N2O4         -0.054300  140   30  52.0  0.01  cold    1   -0.00001   5.17300  -1.7058e-17  -1.1057e-19    52.0000000000
  622 CuTi              14.620700  576   21  31.0  0.01  cold    2    0.00001   0.00000   8.2954e+02  -4.3716e-81    31.0000000000
  623 Ge4Mn4Ni4         16.025200  224  107 188.0  0.01  cold    2    0.00001   0.00000   4.9147e+02  -2.3536e-80   188.0000000000
  624 Pt6Si2            19.449500  306   57 104.0  0.01  cold    1   -0.00001   0.00000   2.1828e+02  -1.0192e-81   104.0000000000
  625 Hg4N2              4.450800   29   50  90.0  0.01  cold    1   -0.00000   0.00000   1.3374e+02   3.2347e+02    90.0000000001
  626 O24W4Y8           10.906400   70  151 288.0  0.01  cold    1    0.00002   3.30239  -1.5838e-59  -1.7236e-80   288.0000000000
  627 Au2Ga2Hf2         16.021200   76   49  88.0  0.01  cold    1   -0.00003   0.00000   3.1079e+02   7.0793e+03    88.0000000000
  628 B6Ca8K2O18         7.548700   63  117 224.0  0.01  cold    1    0.00002   4.66129  -1.3185e-15   1.0392e+02   224.0000000000
  629 F40Na8Sn16         4.686400   12  302 576.0  0.01  cold    1   -0.00001   3.85552  -2.4268e-78   3.0261e+04   576.0000000000
  630 Al6Gd2             9.576200  120   39  54.0  0.01  cold    2   -0.00001   0.00000   6.9870e+02   3.0326e+02    54.0000000000
  631 B4Cu2Ir10Mg4      16.901100   48  113 208.0  0.01  cold    1    0.00005   0.00000   1.6208e+03  -1.1731e-80   208.0000000000
  632 Ga4O8Zn2           9.917400   35   74 140.0  0.01  cold    1   -0.00004   2.34094   3.1391e-12   4.7758e-62   140.0000000000

  633 AgCs2F6K           3.155500   58   49  88.0  0.01  cold    2   -0.44838   0.80948   7.1954e+02   2.0787e+03    88.0000114267
  634 InPr              11.245400  112   17  26.0  0.01  cold    2   -0.00003   0.00000   2.6884e+03   3.8641e-82    26.0000000000
  635 Lu2Sb2Sc2         13.397100  168   58 102.0  0.01  cold    2    0.00002   0.00000   1.0786e+03   3.5398e-75   102.0000000000
  636 B2La2O6            7.467600  195   36  64.0  0.01  cold    1   -2.68599   4.11299   5.3591e+01   1.8471e-14    64.0000000000
  637 MnPdTe            12.158400  144   27  39.0  0.01  cold    2    0.00003   0.00000   1.1017e+02  -8.1628e-11    39.0000000000
  638 Nb6O16Sr           7.942800   54   96 184.0  0.01  cold    1   -0.88993   1.79775   3.0179e+02   3.0717e-61   184.0000000000
  639 BSb               10.426500  104   13  18.0  0.01  cold    1   -0.44712   0.77176   7.7219e+00   1.3256e+02    18.0000009093
  640 F8N8S8             1.521500   30   76 144.0  0.01  cold    1    0.00004   3.49563  -6.3297e-12  -3.2670e+02   144.0000000000
  641 CoFeGaTi          17.178000   84   34  58.0  0.01  cold    1   -0.00002   0.00000   6.8789e+01   6.0043e-57    58.0000000000
  642 Cd2O12Sr4W2       10.000200  140   86 164.0  0.01  cold    1   -0.00002   3.10200  -7.2780e-47   1.1513e-39   164.0000000000
  643 Ni2Se14Ta4         7.803000  140   92 172.0  0.01  cold    1    0.00004   0.01978   4.3181e+02   2.9385e-27   172.0000000000
  644 Cl2Mg              4.857000  288   12  16.0  0.01  cold    1    0.00002   5.67511   2.0077e-12  -3.6930e-03    16.0000000000
  645 Br2H2Yb2           9.520800  168   33  64.0  0.01  cold    2   -0.41509   0.58313   3.5296e+03   6.6876e-31    64.0005440317
  646 B8O28Pb16          7.316800   26  218 416.0  0.01  cold    1    0.00004   2.54176  -1.0204e-31   4.5022e+02   415.9999999999
  647 Ge12Rh3           12.552400   50  115 219.0  0.01  cold    1    0.00001   0.00000   9.3915e+02   4.6724e+02   219.0000000000
  648 C4H12Cl10Se2Ta2   -0.161800   78   72 136.0  0.01  cold    2   -1.59937   2.36139   1.5360e+03  -5.6975e+01   136.0000000000
  649 AlPd2Sc           15.203700   72   30  50.0  0.01  cold    1   -0.00002   0.00000   4.0327e+02  -4.7319e-81    50.0000000000
  650 F6NiRh             4.775300  452   44  77.0  0.01  cold    2   -0.00000   0.00000   9.0769e+02   7.3127e+02    77.0000000000
  651 CsXe3              2.965000   20   37  63.0  0.01  cold    1    0.00005   5.36239   4.7240e+02  -2.0256e-80    63.0000000000
  652 Ga4La2Pd4         13.803800   63   82 146.0  0.01  cold    1   -0.00001   0.00000   1.1958e+03  -3.0655e-49   146.0000000000
  653 Al2Gd2Ge2         11.614900  576   47  70.0  0.01  cold    2    0.00003   0.00000   2.9921e+02   9.7719e+01    70.0000000001
  654 C4H4               6.538200  148   14  20.0  0.01  cold    1    0.00001   4.98482  -2.5850e-24   2.8726e+02    20.0000000000
  655 La2Si4            10.905900  428   26  38.0  0.01  cold    1    0.00004   0.00000   5.8269e+02   3.5390e+02    38.0000000000
  656 Co2Ge2Sr          12.347600  288   41  72.0  0.01  cold    1    0.00003   0.00000   3.5212e+02   2.6028e-13    72.0000000000
  657 F6TiTl2            5.476900   88   44  80.0  0.01  cold    1   -0.00001   4.08219   5.8690e-42   2.4988e+03    80.0000000000
  658 O8Si8Zr4           8.567500   59   67 128.0  0.01  cold    1   -0.00004   0.00000   1.7267e+03   1.1788e+03   128.0000000000
  659 AuKO2              7.815000  280   24  40.0  0.01  cold    1   -0.64218   1.11193   1.3088e+02   1.5527e-02    40.0000000056
  660 Al9BaFe2           8.450600   48   40  69.0  0.01  cold    1    0.00004   0.00000   1.3322e+03   2.3695e+02    69.0000000000
  661 CsF6Re             3.300800  180   39  66.0  0.01  cold    2   -0.00002   0.00000   2.7912e+03  -3.0312e-04    66.0000000000
  662 GeIKO6             4.044400  160   37  66.0  0.01  cold    2    0.00001   1.90263  -5.7798e-13   4.0124e+02    66.0000000000
  663 Cs4Li4O8Ti2        6.471400  162   64 120.0  0.01  cold    1    0.00005   3.98877  -1.3485e-47  -1.1863e-65   120.0000000000
  664 CdLiN              7.898200  104   15  20.0  0.01  cold    1   -0.19718   0.00000   2.0911e+01   1.2058e+02    20.0037733627
  665 N4                 2.121000  616   14  20.0  0.01  cold    2   -0.00002   0.00000   2.0447e+02   3.8463e+02    20.0000000000
  666 F6Ti2              5.341300  232   40  66.0  0.01  cold    2    0.00005   0.00000   8.3267e+02  -1.3058e+00    66.0000000000
  667 Li8O10Te2          5.524300  244   52  96.0  0.01  cold    1    0.00001   2.12844  -3.0911e-17   7.3812e+02    96.0000000000
  668 B16Ni4Y4          13.326100   59   89 164.0  0.01  cold    1   -0.00005   0.00000   1.2497e+03   1.8328e+03   164.0000000000
  669 F6KMoRb2           7.036500   58   47  83.0  0.01  cold    2   -0.00001   1.82109   4.6046e-12   8.7000e+02    83.0000000000
  670 N4O4Ta4            9.884600  205   49  96.0  0.01  cold    1   -0.61855   1.25443   8.4587e+01  -9.6143e-81    96.0000000005
  671 GeMg2              5.355100   72   10  18.0  0.01  cold    1   -0.16274   0.34814   1.8911e+01   2.7851e+00    18.0027367390
  672 Na8O20Si8          4.417100   45  117 224.0  0.01  cold    1   -0.00003   4.40767  -7.9102e-28   3.0252e+03   224.0000000000
  673 I12La6NaRu         5.461400   46   93 175.0  0.01  cold    2   -0.00004   0.35965   7.7571e+02   2.7923e-07   175.0000000000
  674 Cd8S12Si2          5.534100   60   92 176.0  0.01  cold    1   -0.00000   1.41679  -3.6717e-07   7.6765e+01   176.0000000000
  675 Cu8O8S4            8.156800  171  119 224.0  0.01  cold    1   -0.00001   0.00000   2.4041e+03   1.4469e+03   224.0000000000
  676 Cs8O16W4           4.015300   36  117 224.0  0.01  cold    1   -0.00001   4.61900  -5.5233e-09   3.2433e+03   224.0000000000
  677 Hf18O6W8          16.986700   21  188 364.0  0.01  cold    1   -0.00004   0.00000   4.4891e+03  -3.6472e-80   364.0000000000
  678 Ge2Li4Se8Zn2       3.513200  112   68 128.0  0.01  cold    1   -1.33073   1.80929   3.2198e+02   2.1782e+03   128.0000000000
  679 BiDyPd            13.544300  112   33  53.0  0.01  cold    2    0.00004   0.00000   2.4017e+03   3.6383e-52    53.0000000000
  680 Ge24Os16          16.743400   45  310 592.0  0.01  cold    1   -0.59995   0.74452   2.5767e+03  -4.4236e-80   592.0000071712
  681 B8Li12O24Y4        4.298300   64  130 248.0  0.01  cold    1   -3.52140   5.16695   1.1668e+03   5.9061e+03   248.0000000000
  682 N4Pt2             12.988900  120   31  52.0  0.01  cold    1   -0.00001   0.00000   6.3169e+02   2.9441e+02    52.0000000000
  683 Ge4Se16Tl16        5.423700   32  189 360.0  0.01  cold    1   -0.70003   1.09780   1.1667e+03   4.4868e+03   360.0000000068
  684 O8Ru4             14.657400   45   61 112.0  0.01  cold    1   -0.00005   0.00000   1.0272e+03  -5.4608e-81   111.9999999999
  685 Mo2O12Te2Zn2       5.642800   75   80 152.0  0.01  cold    1   -2.27151   2.97604   1.1073e+03   2.3000e+03   152.0000000000
  686 Al2Na2Se4          3.991700   75   28  48.0  0.01  cold    1   -1.38156   2.15750   1.2270e+02   3.3729e+02    48.0000000000
  687 Cd6Fe2Y20         10.351700   21  174 324.0  0.01  cold    1    0.00005   0.00000   6.1843e+03   2.8107e-21   324.0000000000
  688 Mn4Ni4Si4         15.756000  280   82 148.0  0.01  cold    2    0.00001   0.00000   7.9571e+02  -2.2014e-80   148.0000000000
  689 CaPtSi3           11.359800  244   24  38.0  0.01  cold    1    0.00000   0.00000   2.9269e+02   2.2587e+02    38.0000000000
  690 CZr               10.880400  120   12  16.0  0.01  cold    1   -0.27580   0.51779   6.3117e+01   1.7224e-01    16.0010577022
  691 Cu2Te6Ti2Tl2       7.846300   96   68 124.0  0.01  cold    1   -0.00001   0.03001   2.9174e+02   1.0722e-03   124.0000000000
  692 Cl12Cs2Sb2         1.503600   60   70 132.0  0.01  cold    1    0.00002   1.89020  -1.0384e-08   8.5715e+03   132.0000000000
  693 Cr2O12Te2Y2        8.923900  116   74 134.0  0.01  cold    2   -0.35491   0.49309   8.8005e+02   3.0174e-22   134.0013831602
  694 Fe4Ho2            17.510600  112   62 106.0  0.01  cold    2   -0.00004   0.00000   4.4302e+03  -5.1669e-81   106.0000000000
  695 Cs2F6FeTl          4.652900   58   51  89.0  0.01  cold    2   -0.54268   0.99172   6.7092e+01   2.3208e+03    89.0000000788

  696 Ge4La3Ni4         12.889200  512   88 161.0  0.01  cold    1    0.00003   0.00000   1.7841e+03  -1.9886e-80   161.0000000000
  697 B4Ga2Rh10Sc4      18.195700   48  136 252.0  0.01  cold    1   -0.00005   0.00000   9.9826e+02  -1.6437e-80   252.0000000000
  698 K2O16W4Y2          9.294600  116  100 192.0  0.01  cold    1   -0.00003   3.55744   1.6516e-54   5.5752e-50   192.0000000000
  699 Cu2HfP2           13.591600  126   35  60.0  0.01  cold    1    0.00004   0.00000   9.0062e+01   1.3252e+02    60.0000000000
  700 Al12Ni4            9.875700   80   60 108.0  0.01  cold    1   -0.00002   0.00000   9.1978e+02   2.9882e+02   108.0000000000
  701 P4V4Zr4           15.973500  112   68 120.0  0.01  cold    1    0.00005   0.00000   1.1917e+03  -7.0416e-81   120.0000000000
  702 Al2S4Zn            6.704600  288   30  50.0  0.01  cold    1    0.00005   0.08368   5.8600e+01   2.0657e+03    50.0000000000
  703 EuIn              10.782800  252   24  30.0  0.01  cold    2    0.00001   0.00000   1.2006e+03   2.2294e-81    30.0000000000
  704 CdF6Ti             0.595000  250   35  66.0  0.01  cold    2    0.00003   4.79837  -3.7320e-34  -5.4236e-09    66.0000000000
  705 B2Ba6O14P2         8.405800   24   84 160.0  0.01  cold    1    0.00001   3.40466  -1.9528e-60   9.8004e-07   160.0000000000
  706 Cs6H10Pd2          5.529200   40   54 100.0  0.01  cold    1    0.00003   2.30740   5.8713e-27  -9.5968e-01   100.0000000000
  707 AuO2Tl             9.377600  288   27  44.0  0.01  cold    1   -0.00002   0.00000   3.4803e+02  -3.6288e-23    44.0000000000
  708 B8Ca8O20           6.064300   56  117 224.0  0.01  cold    1    0.00005   4.74380  -8.7879e-25   7.6547e+03   224.0000000000
  709 Br6H12O6Zn3        3.421800   64   79 150.0  0.01  cold    1   -0.00003   3.59459   5.9227e-11   6.9956e+03   150.0000000000
  710 I12Sn2Tl8          3.996000   36  113 216.0  0.01  cold    1   -1.15845   2.21495   1.0173e+03  -1.7625e-01   216.0000000000
  711 S20Zn20            7.572300   21  273 520.0  0.01  cold    1    0.00004   2.01667   4.5029e-21   3.6713e+04   519.9999999999
  712 Bi2Br2O4Sr2        7.058700  105   48  88.0  0.01  cold    1   -0.00000   3.18144  -2.4033e-08   3.9347e-59    88.0000000000
  713 Mo2               20.267900  185   20  28.0  0.01  cold    1    0.00001   0.00000   3.9747e+02   1.1960e-81    28.0000000000
  714 CrTe2Tl            7.915300  200   27  39.0  0.01  cold    2   -0.00003   0.00000   1.5721e+02   3.5877e+00    39.0000000000
  715 Al3FeGe2Lu3       13.458700   60   70 128.0  0.01  cold    1   -0.00002   0.00000   3.9214e+02  -3.2254e-81   128.0000000000
  716 Ca2                5.066400   84   16  20.0  0.01  cold    1   -0.00003   0.00000   4.0753e+02   5.2911e-11    20.0000000000
  717 Al4Ca4O14Si2       6.610500   50   76 144.0  0.01  cold    1   -0.00003   4.30316  -1.7768e-38   8.2411e+02   144.0000000000
  718 As4Pd12           17.153500  144  126 236.0  0.01  cold    1   -0.00001   0.00000   1.1284e+03  -2.2587e-80   236.0000000000
  719 N3Nb3             14.551600   56   32  54.0  0.01  cold    1    0.00004   0.00000   9.4967e+02   8.7770e+02    54.0000000000
  720 Lu4O8P4           12.761700  102   86 168.0  0.01  cold    1    0.00003   0.00000   4.1636e+02   1.3172e-09   168.0000000000
  721 Co4Lu2            18.515300  112   68 118.0  0.01  cold    2    0.00002   0.00000   1.4655e+03  -5.7111e-81   118.0000000000
  722 Ba4                5.620200   59   26  40.0  0.01  cold    1   -0.00004   0.00000   6.2346e+02  -3.1775e-81    40.0000000000
  723 Cl9Cs5Nb2S4        5.006800   64   83 158.0  0.01  cold    1   -0.00002   1.74672  -1.7074e-10   5.0221e+03   158.0000000000
  724 BiNa               7.405300  140   17  24.0  0.01  cold    1   -0.00001   0.00000   1.1042e+02  -2.4707e-76    24.0000000000
  725 Eu2GdO6Ta         13.394100   70   65 101.0  0.01  cold    2   -0.00002   0.21622   3.3805e+03   3.3111e-81   100.9999999999
  726 FeLa2LiO6         10.423000  344   44  77.0  0.01  cold    2   -0.50415   0.66749   4.0233e+02  -2.9251e-81    77.0000150598
  727 As4Ni8Zr2         15.746000   70  100 188.0  0.01  cold    1    0.00003   0.00000   2.5063e+03   4.5531e-28   188.0000000000
  728 O2SYb2            11.883000  252   38  66.0  0.01  cold    2   -0.00004   0.00000   1.5671e+03   5.0877e+02    66.0000000000
  729 C2Lu              14.749400  405   22  33.0  0.01  cold    1    0.00001   0.00000   1.1455e+02  -1.2096e-39    33.0000000000
  730 Al3Li              6.338100   56   12  12.0  0.01  cold    1   -0.00002   0.00000   3.0408e+02   2.2514e+02    12.0000000000
  731 LuNbO6Sr2         10.673600   35   51  94.0  0.01  cold    1    0.00003   3.01341  -6.2329e-20  -2.0958e-81    94.0000000000
  732 C4Ag4K4O12         6.651300  171  105 200.0  0.01  cold    1    0.00001   2.25005  -2.3291e-17  -2.6967e-02   200.0000000000
  733 MoZr3             15.626300   56   32  50.0  0.01  cold    1   -0.00005   0.00000   1.2856e+03  -1.9093e-81    50.0000000000
  734 OSnYb3            15.020800   70   52  92.0  0.01  cold    2   -0.00005   0.00000   3.4403e+03   4.6454e-81    92.0000000001
  735 HfMo2O8            3.241600  160   48  88.0  0.01  cold    1   -0.00004   3.24219  -1.8174e-09   1.3586e+03    88.0000000000
  736 HfPd3             20.178200   56   39  66.0  0.01  cold    1    0.00004   0.00000   9.9746e+01  -4.4000e-81    66.0000000000
  737 Te6Tl10            7.089500   52   89 166.0  0.01  cold    1    0.00001   0.00000   1.2017e+03   1.1768e+03   166.0000000000
  738 C4K2O12Y2          4.447300  100   68 128.0  0.01  cold    1   -3.20916   4.22837   4.3908e+02   3.3354e-25   128.0000000000
  739 Os6Sn14           14.428400   20  154 292.0  0.01  cold    1   -0.00001   0.00000   2.4964e+03  -1.9298e-80   292.0000000000
  740 C6N8               4.839000   64   36  64.0  0.01  cold    1   -0.84849   1.47399   2.4416e+02   6.6925e+02    64.0000000000
  741 Al4Br16In4         2.817400   44   92 176.0  0.01  cold    1    0.00001   3.66164   8.3126e-52   2.2513e+03   176.0000000000
  742 Cr2Eu2O12Te2       9.713600  100   85 146.0  0.01  cold    2   -0.00003   0.00000   1.8370e+03  -4.3810e-65   146.0000000000
  743 P2V2              14.426000  120   23  36.0  0.01  cold    1    0.00004   0.00000   4.3542e+02   2.2064e+01    36.0000000000
  744 NiSbSc            13.272400   72   26  44.0  0.01  cold    1   -0.12946   0.27033   1.4600e+01   1.9826e-31    44.0026613439
  745 Hg3Zr             16.170600   56   42  72.0  0.01  cold    1   -0.00001   0.00000   8.5978e+02  -1.1419e-80    72.0000000000
  746 Hf2Ni4            17.508700   56   55  96.0  0.01  cold    1    0.00001   0.00000   6.6085e+02  -1.4085e-80    96.0000000000
  747 As2Cu2Li4          7.101900   76   35  60.0  0.01  cold    1   -0.00004   0.00000   1.2527e+02   3.8060e-15    60.0000000000
  748 Au2Lu2Sn2         15.867100   64   63 116.0  0.01  cold    1   -0.00000   0.00000   1.1181e+02  -6.1484e-81   116.0000000000
  749 As2Mg2Na2          3.616700   84   20  32.0  0.01  cold    1   -0.54296   0.94987   9.4352e+01   1.3412e+03    32.0000000436
  750 Al2Ca2O10Ta2       7.305300  160   60 112.0  0.01  cold    1   -0.00001   3.94440  -3.8846e-10   1.6884e-09   112.0000000000
  751 Ba2GdO6Ta         11.651200   70   51  87.0  0.01  cold    2    0.00002   3.22503   4.2918e-49  -1.0737e-69    87.0000000000
  752 Br3CaCs            3.010700   35   24  40.0  0.01  cold    1    0.00003   4.39891  -2.1875e-16   3.0998e+02    40.0000000000
  753 C4K3N4O2Re         3.431800  197   49  90.0  0.01  cold    1   -0.00002   2.45713   1.3465e-30  -2.8504e+00    90.0000000000
  754 Ge4La12           10.990000   96   98 188.0  0.01  cold    2   -0.00003   0.00000   3.4538e+03  -1.0805e-80   188.0000000000
  755 Br6N2Ti            1.084700   58   40  64.0  0.01  cold    2    0.00001   0.00000   2.3483e+03   1.6704e+03    64.0000000000
  756 Mn6Si6V4          14.906600   80   97 166.0  0.01  cold    2   -0.00001   0.00000   2.4773e+03  -1.8061e-80   166.0000000000
  757 Hf3N3             17.528000  417   27  51.0  0.01  cold    1    0.00001   0.00000   3.6423e+02   1.3545e+02    51.0000000000
  758 Ir8Se16           11.079000   56  115 216.0  0.01  cold    1   -0.00002   0.05856   3.9866e+02  -9.8791e-81   216.0000000000

  759 Ir4Si4Ta4         19.134400  112   70 128.0  0.01  cold    1   -0.00001   0.00000   3.9889e+02  -4.0045e-81   128.0000000000
  760 Cu2O4              5.306500  112   34  62.0  0.01  cold    2    0.00001   0.00000   1.1653e+03   2.7231e+02    62.0000000000
  761 H6Na3O7V           3.847700   90   48  88.0  0.01  cold    1    0.00004   3.95174  -5.6564e-51   1.9527e+03    88.0000000000
  762 Cs4F24Ge4Na4       2.833300   36  155 296.0  0.01  cold    1    0.00001   5.66211  -4.1082e-80   5.9365e+03   296.0000000000
  763 La2O8Pd4          12.136800  144   76 142.0  0.01  cold    1    0.00002   0.00000   2.0358e+03  -1.0352e-80   142.0000000000
  764 BaGe2Pd2          12.284000  244   43  74.0  0.01  cold    1   -0.00000   0.00000   6.0091e+02  -1.7139e-41    74.0000000001
  765 H4Li2N2            1.679700  285   14  20.0  0.01  cold    1   -0.90151   1.74958   5.2471e+01   5.0833e+02    20.0000000000
  766 Ru4Y6             13.206000   45   71 130.0  0.01  cold    1   -0.00003   0.00000   1.4008e+03  -1.3540e-80   130.0000000000
  767 Ga6Ni10Sn4        14.717300  108  170 314.0  0.01  cold    1   -0.00005   0.00000   1.5280e+03  -8.9449e-12   314.0000000000
  768 Ge8Li12Na4         4.892000   72  100 184.0  0.01  cold    1   -0.00002   0.00000   7.9058e+02   1.9282e-21   184.0000000000
  769 GeHf3O8           12.450500  163   53  98.0  0.01  cold    1   -0.00002   4.54944  -1.3185e-78  -4.8923e-81    98.0000000000
  770 GdMo6Se8          11.546500  120   83 150.0  0.01  cold    2   -0.00004   0.00000   1.5659e+03  -6.8929e-78   149.9999999999
  771 CeCl6Cs2Li         5.353100   40   43  75.0  0.01  cold    2   -0.00002   0.00000   2.5577e+03   1.8943e+03    75.0000000000
  772 Ni3Se3            11.401100  288   42  72.0  0.01  cold    1   -0.00002   0.00000   5.8455e+02  -1.1455e-80    72.0000000000
  773 Cl4Nb2O2           4.522100  277   37  66.0  0.01  cold    1   -0.49857   0.92245   8.2394e+02   1.3237e+03    66.0000008560
  774 AlGeLi2            6.486500   72   14  23.0  0.01  cold    1   -0.00005   0.00000   4.5487e+02   5.4609e+02    23.0000000000
  775 F6Sc2              0.750100   85   36  64.0  0.01  cold    1    0.00005   6.15354  -1.9944e-28  -1.2658e-02    64.0000000000
  776 Nb10NiSi2         16.587600  116   85 156.0  0.01  cold    1   -0.00004   0.00000   2.3624e+03  -1.1247e-80   156.0000000000
  777 CuF6Ni             2.828500  226   44  79.0  0.01  cold    1   -0.00004   0.00000   2.1468e+03   1.0803e+03    79.0000000000
  778 Ge2Mn2Sr2          9.743100  168   48  78.0  0.01  cold    2    0.00002   0.00000   7.3075e+02   2.1649e+02    78.0000000000
  779 Ba2Si2Zn2          8.382800   57   40  68.0  0.01  cold    1    0.00004   0.00000   2.6848e+02   1.2214e+03    68.0000000000
  780 Ge2Ru2Y           15.132000  244   41  71.0  0.01  cold    1    0.00005   0.00000   5.0354e+02  -4.3695e-81    71.0000000000
  781 Lu2O18P6           6.417600  114   98 188.0  0.01  cold    1    0.00003   5.53518  -2.4406e-80   3.1250e+03   188.0000000000
  782 Ni2O12Pb2Sr6      10.374200   88  106 196.0  0.01  cold    2   -0.00001   0.00000   8.1646e+02   4.2753e-45   196.0000000000
  783 Mg6V               4.116800   70   19  25.0  0.01  cold    2    0.00001   0.00000   8.6528e+02   3.6997e+02    25.0000000000
  784 Co3Ge3Ti3         16.205200   80   70 129.0  0.01  cold    1    0.00004   0.00000   6.6281e+02  -1.4856e-80   129.0000000000
  785 Ga2Tm2Zn2         12.818100  128   63 112.0  0.01  cold    2   -0.00003   0.00000   5.0548e+03  -1.0115e-80   112.0000000000
  786 CaHfO3            10.729900   56   24  40.0  0.01  cold    1   -0.00000   3.72690   1.5725e-53  -2.3357e-81    40.0000000000
  787 BGa3N4            11.074900   56   35  62.0  0.01  cold    1    0.00002   2.39476  -3.5531e-23   1.6295e-42    62.0000000000
  788 Al3Ta             11.643200  349   16  22.0  0.01  cold    1    0.00000   0.00000   1.4369e+02   1.8863e+01    22.0000000000
  789 Ru4Ta4Te16         9.062500   63  113 212.0  0.01  cold    1   -0.00004   0.00000   2.1484e+03  -1.9488e-80   212.0000000000
  790 Pd14Se4           16.998600  105  147 276.0  0.01  cold    1    0.00000   0.00000   1.6633e+03   4.2560e-13   276.0000000000
  791 Si4Zr2            12.678500  301   26  40.0  0.01  cold    1   -0.00002   0.00000   2.6246e+02   8.7657e+01    40.0000000000
  792 AgCl6Cs2Y          5.450800   20   49  90.0  0.01  cold    1   -0.00001   3.77920   3.2762e-68   2.0458e+03    90.0000000000
  793 Nb24Ni8Si2        12.664300   16  245 464.0  0.01  cold    1   -0.00003   0.00000   8.0610e+03  -7.0725e-80   464.0000000000
  794 PtSn2             13.388700   72   27  44.0  0.01  cold    1    0.00004   0.00000   2.4066e+02   6.7522e-32    44.0000000000
  795 PdSbYb            11.742600  112   34  57.0  0.01  cold    2    0.00003   0.00000   2.0199e+03   2.3694e-54    57.0000000000
  796 Eu2O12Rh2Sr6      11.125400   88  113 200.0  0.01  cold    2    0.00001   0.00000   4.3635e+03  -4.7087e-81   200.0000000000
  797 Br6Cs2Mo           3.408700   40   43  74.0  0.01  cold    2    0.00004   0.00000   1.8430e+03   2.0571e+03    74.0000000000
  798 Po6                9.117800  138   54  96.0  0.01  cold    1    0.00003   0.10666   1.5183e+02  -1.1055e-80    96.0000000000
  799 Ga6La3Ni9         14.512300   42  147 273.0  0.01  cold    1   -0.00004   0.00000   1.7729e+03  -1.9042e-23   273.0000000001
  800 C2Si2              9.424200  150   12  16.0  0.01  cold    1   -1.65623   2.36382   1.4343e+01   4.6308e+00    16.0000000000
  801 Fe2O              18.389700  352   25  38.0  0.01  cold    1   -0.00001   0.00000   7.8184e+02  -4.2624e-78    38.0000000000
  802 O2SeYb2           11.548000  252   38  66.0  0.01  cold    2   -0.00001   0.00000   1.6956e+03  -1.7091e-05    66.0000000000
  803 Ni4Sn2            16.570500   95   56 100.0  0.01  cold    1    0.00000   0.00000   6.9166e+02  -1.2421e-80   100.0000000000
  804 Cu2Nb8Si2         16.795200   50   82 150.0  0.01  cold    1   -0.00005   0.00000   2.2004e+03  -1.3929e-80   150.0000000000
  805 NiSnZr            11.307600   72   27  44.0  0.01  cold    1   -0.00002   0.00000   5.4107e+02  -5.4479e-81    44.0000000000
  806 Cl2Co              4.484600  576   21  31.0  0.01  cold    2   -0.00004   0.17258   3.9315e+02   6.2912e+02    31.0000000001
  807 C12H8O16           0.333700   39   80 152.0  0.01  cold    1   -0.00005   3.28790  -3.7683e-10  -1.2518e-01   152.0000000000
  808 Ag4Hg2S4          10.201800  156   74 140.0  0.01  cold    1   -0.40426   0.47044   3.7977e+02  -2.4255e-80   140.0004609459
  809 Ba8Se12Zn4         7.160800   36  121 232.0  0.01  cold    1   -0.00001   1.66253  -5.3108e-11  -3.6157e+03   232.0000000000
  810 Cs4H4O4            7.249400  216   36  64.0  0.01  cold    2   -0.00005   3.64481   7.9495e-09   2.8170e+03    64.0000000000
  811 HgO6Sb2            7.852800  102   47  86.0  0.01  cold    1   -0.38918   0.45519   4.3338e+02   3.4767e+02    86.0006658302
  812 PdSbY             13.203800   56   26  44.0  0.01  cold    1    0.00000   0.22618   7.1227e+00   2.1598e-76    44.0000000000
  813 I12Pt2Tl4          4.257100   30   86 168.0  0.01  cold    1   -0.48542   0.69232   1.7004e+03   2.1292e+03   168.0000494122
  814 Pd8Y6             15.000100  125  113 210.0  0.01  cold    1   -0.00000   0.00000   1.1175e+03  -2.4200e-80   210.0000000000
  815 Li2PtSb           11.369600   72   23  37.0  0.01  cold    1    0.00005   0.00000   2.3866e+02   1.5595e+02    37.0000000000
  816 Cd4O8Rb8           5.727100   48   88 168.0  0.01  cold    1   -0.62538   1.31135   1.7741e+03  -1.1364e-06   168.0000000048
  817 AgAsMg             9.031900   72   18  26.0  0.01  cold    1    0.00003   0.00000   6.7138e+01  -3.0200e-81    26.0000000000
  818 Cr4P4Zr4          16.443400  112   65 124.0  0.01  cold    1   -0.00000   0.00000   2.4294e+03  -9.6246e-81   124.0000000000
  819 I6La6Ru2           8.305300   66   72 140.0  0.01  cold    1   -0.00001   0.10983   4.2366e+02  -1.1300e-80   140.0000000000
  820 AlNbNi2           15.976500   84   32  52.0  0.01  cold    1    0.00002   0.00000   4.8413e+02  -6.2227e-81    52.0000000000
  821 Cu16Pd4           16.497400   72  201 376.0  0.01  cold    1    0.00002   0.00000   1.1382e+03  -7.1331e-80   376.0000000000
  822 MnSeTi            13.755600  168   21  33.0  0.01  cold    2    0.00000   0.00000   2.3744e+02  -1.3652e-44    33.0000000000

  823 Pd4Sr2            14.418800   47   51  92.0  0.01  cold    1    0.00000   0.00000   5.0415e+02  -1.0214e-80    92.0000000000
  824 Ge6H2             10.140800   75   46  86.0  0.01  cold    1   -0.00001   0.00000   5.0135e+02   3.8701e+02    86.0000000000
  825 F4Ga4O12Te4        7.042100   95   92 176.0  0.01  cold    1    0.00003   3.32699  -2.6478e-42   2.5711e+03   176.0000000000
  826 Al16S24            5.712800   75  100 192.0  0.01  cold    1   -0.58499   1.69074   4.4432e+02   2.8668e+03   192.0000000056
  827 Pd30Sb12          17.865400   16  381 720.0  0.01  cold    1    0.00003   0.00000   2.5424e+03  -6.6944e-80   720.0000000000
  828 C4B8Yb4           14.800500  224   74 136.0  0.01  cold    2    0.00003   0.00000   2.9857e+03  -8.8688e+00   136.0000000000
  829 CdN3O6Rb           4.861300   90   40  72.0  0.01  cold    1    0.00002   2.33252   5.7618e-28   3.0013e+00    72.0000000000
  830 Fe4Sb4Ti4         15.782000  192   92 172.0  0.01  cold    2   -0.00003   0.00000   1.9620e+03  -2.0747e-80   172.0000000000
  831 I4Nb4Se4           8.437000   40   58 104.0  0.01  cold    2   -0.00005   0.00000   2.3213e+03  -7.0780e-81   104.0000000000
  832 F6NaRb2Yb          3.748000   70   51  93.0  0.01  cold    2    0.00001   0.00000   2.8028e+03   1.6869e+03    92.9999999999
  833 AgF                8.616700  120   18  26.0  0.01  cold    1   -0.00002   0.00000   2.1917e+02  -1.8886e-81    25.9999999999
  834 H4K2Pd             3.876100  252   24  40.0  0.01  cold    2   -0.00000   2.66505   8.9352e-24   1.6950e-05    40.0000000000
  835 Na30Sn8            3.459800   20  202 382.0  0.01  cold    2   -0.00003   0.00000   4.3248e+03   6.6584e-24   382.0000000000
  836 In8Pt4Y10         12.351100   56  151 278.0  0.01  cold    1    0.00000   0.00000   2.3367e+03  -1.5297e-80   278.0000000000
  837 Be                 9.826500  413    7   4.0  0.01  cold    1    0.00004   0.00000   3.4247e+01   2.9882e+01     4.0000000000
  838 Ag3P11             7.909300  116   60 112.0  0.01  cold    1   -0.51931   0.83055   1.3790e+01  -8.1912e+01   112.0000008702
  839 Pd8Zr6            17.548900  125  116 216.0  0.01  cold    1    0.00003   0.00000   1.7485e+03  -2.0987e-80   216.0000000000
  840 Mn4O24Sn4          6.517600   48  138 260.0  0.01  cold    2   -0.00000   0.00000   8.7364e+03   4.3086e+00   260.0000000000
  841 B8La4Li4O24Rb8     6.994600   48  155 296.0  0.01  cold    1    0.00004   4.08416  -3.8182e-80   2.8423e+03   296.0000000000
  842 La8S20Si4          5.339900   33  116 224.0  0.01  cold    1    0.00003   2.43571  -1.2725e-13   9.4881e+01   224.0000000000
  843 MgPd2Sb           14.899100   72   31  53.0  0.01  cold    1    0.00000   0.00000   2.6231e+02  -4.8679e-81    53.0000000000
  844 H2O16Rb6Se4        3.631200   93   92 176.0  0.01  cold    1   -0.00002   3.72426  -1.9589e-51   2.3940e+03   176.0000000000
  845 Co6Sc4Si2         15.025900   56   84 154.0  0.01  cold    1   -0.00000   0.00000   1.5476e+03  -2.2762e-80   154.0000000000
  846 Cu10Mg16Y10        8.085500   96  184 332.0  0.01  cold    2   -0.00002   0.00000   5.2642e+03   4.4625e-18   332.0000000000
  847 Cl4Cu4Hg4Se4       6.755500   72  109 208.0  0.01  cold    1   -0.34567   0.45695   9.3589e+01   3.0652e+02   208.0008589613
  848 Si2Yb             12.984100  114   21  32.0  0.01  cold    1    0.00003   0.00000   2.3001e+02   3.5303e+01    32.0000000000
  849 Bi8La6Ni6         12.964900   16  157 294.0  0.01  cold    1    0.00003   0.00000   4.4726e+03   3.8263e-08   294.0000000000
  850 B16V4Y4           13.655800   84   78 144.0  0.01  cold    1    0.00003   0.00000   8.1463e+02   6.0239e-03   144.0000000000
  851 Ba2Cl4H4O14        4.862500  100   72 136.0  0.01  cold    1   -0.00001   5.16439  -1.5388e-80   4.1029e+03   136.0000000000
  852 C4B4Lu2           14.624900  112   44  78.0  0.01  cold    1    0.00005   0.00000   3.2893e+02   8.4844e+01    78.0000000000
  853 Be26Mg2            7.289100   29   60 108.0  0.01  cold    1    0.00003   0.00000   7.4124e+02   7.6293e+02   108.0000000000
  854 Al4I12             1.968900   44   52  96.0  0.01  cold    1    0.00004   3.22727   2.1643e-33  -3.2501e+02    96.0000000000
  855 S4Tl4              6.445100   59   42  76.0  0.01  cold    1   -0.41203   0.68386   2.3414e+01   1.2254e+03    76.0000111738
  856 Ca2Ga4P4           8.464000   42   50  92.0  0.01  cold    1    0.00004   0.21478   3.4423e+00   6.2146e+02    92.0000000000
  857 C2H12MgN10O4       3.635400  197   52  96.0  0.01  cold    1    0.00002   4.15773   4.6601e-61  -1.0870e+02    96.0000000000
  858 Ge2Na2O10Sb2       6.385700  160   72 136.0  0.01  cold    1    0.00001   1.93975  -1.3396e-07   4.8868e+02   136.0000000000
  859 Ir2Sn2            15.566600  105   35  58.0  0.01  cold    1    0.00003   0.00000   3.2502e+02  -2.4084e-82    58.0000000000
  860 AlAu2Mn           16.608600  144   35  56.0  0.01  cold    2   -0.00002   0.00000   3.6837e+02  -6.3544e-81    56.0000000000
  861 Ge6W10            20.068400  102  123 224.0  0.01  cold    1    0.00003   0.00000   2.3170e+03  -1.1420e-80   224.0000000000
  862 Sb10Zn12           9.478400   32  207 390.0  0.01  cold    1    0.00003   0.00000   1.8609e+03   6.3785e+02   390.0000000000
  863 Al4B4Na4O14        2.408400   36   76 144.0  0.01  cold    1   -2.30486   4.34582   3.0450e+03   1.7367e+03   144.0000000000
  864 Ca3GeN             7.396100   70   29  49.0  0.01  cold    2   -0.00004   0.00000   9.2898e+02   1.0504e+03    49.0000000000
  865 Al4Ni2Y2          10.455500  172   40  70.0  0.01  cold    1    0.00004   0.00000   7.8324e+02   2.9823e-18    70.0000000000
  866 Au2Ca2Mg4          7.587800  144   40  66.0  0.01  cold    1    0.00005   0.00000   7.0121e+02   4.6180e+01    66.0000000000
  867 Ga2La3Ni4         13.289100  204   72 131.0  0.01  cold    1    0.00004   0.00000   1.3960e+03  -8.1269e-80   131.0000000000
  868 Al4Au8            16.913700   84   88 164.0  0.01  cold    1    0.00004   0.00000   4.5261e+02  -2.3751e-80   164.0000000000
  869 NY                14.315800  120   14  16.0  0.01  cold    1    0.00001   0.00000   5.5612e+01   2.9439e+01    16.0000000000
  870 Cd4P56Pb4          6.022300   27  205 384.0  0.01  cold    1   -0.00004   0.00000   2.6023e+03   4.8688e+03   384.0000000000
  871 Bi6Cu2Zr10        13.847000   70  134 248.0  0.01  cold    2    0.00002   0.00000   3.8108e+03   1.9519e-16   248.0000000000
  872 As6Li2O24Sn4       3.076700   32  123 236.0  0.01  cold    1   -0.65738   1.71619   6.2602e+02   3.7973e+03   236.0000000027
  873 Ba2Pd4Sb4         12.756900   90   82 152.0  0.01  cold    2    0.00000   0.00000   1.1089e+03  -3.0408e-13   152.0000000000
  874 F4O6Te4            5.432600  221   48  88.0  0.01  cold    1   -0.00004   2.92816   9.7411e-45   1.5014e+03    88.0000000000
  875 S2Ta               7.957900  512   17  25.0  0.01  cold    1   -0.00001   0.22404   4.9769e+02   1.7849e-65    24.9999999999
  876 Cu3DyGa2          13.878500  168   60 103.0  0.01  cold    2    0.00003   0.00000   1.4764e+03  -1.3714e-69   103.0000000000
  877 Co12Hf8Si16       15.629300   60  194 364.0  0.01  cold    1   -0.00002   0.00000   3.9581e+03  -4.3346e-80   364.0000000000
  878 BeTi              11.537100  120   13  16.0  0.01  cold    1    0.00001   0.00000   9.7176e+01  -2.2728e-81    16.0000000000
  879 B4Ir10Mg4Ni2      17.248100   96  113 206.0  0.01  cold    2    0.00001   0.00000   2.5101e+03  -9.8065e-81   206.0000000000
  880 Br6Ru2             3.764600   80   42  74.0  0.01  cold    2    0.00003   0.00000   1.2967e+03   1.2834e+03    74.0000000000
  881 Os4Ta4Te16         9.164900   42  113 212.0  0.01  cold    1   -0.00001   0.00000   1.7908e+03  -1.6117e-73   212.0000000000
  882 Br14Ga2Se2         0.032000   56   72 136.0  0.01  cold    1   -0.61719   2.23006   2.0289e+03   1.5285e+03   136.0000000053
  883 O8Si4              3.160700   60   36  64.0  0.01  cold    1    0.00003   5.49734  -5.8229e-81   1.9617e+03    64.0000000000
  884 N4Na8O4W2          5.761200  162   76 144.0  0.01  cold    1    0.00000   2.00890  -6.7670e-11   1.6304e+03   144.0000000000
  885 Cu2Hf2S6Tl2        8.797800  129   66 124.0  0.01  cold    1   -0.45412   0.81550   3.6926e+01   2.4849e-41   124.0000015818
  886 Ga4H16K4           2.397700   60   56 104.0  0.01  cold    1    0.00003   4.93939  -1.3451e-80   3.6624e+02   104.0000000000

  887 Ba4Bi8Cd6          9.511100   48  123 232.0  0.01  cold    1    0.00003   0.00000   1.5218e+03   4.3567e+01   232.0000000000
  888 NTc               21.628900  296   16  20.0  0.01  cold    1    0.00001   0.00000   3.3912e+02   2.9470e-81    20.0000000000
  889 CdI4S8Sb6          5.443300   92   93 178.0  0.01  cold    1   -0.00003   1.39351   2.1119e-09   2.8997e+03   178.0000000000
  890 As6Na2O24Ti4       4.296400   32  126 240.0  0.01  cold    1   -0.00001   2.27878   1.5112e-20   3.3978e+03   240.0000000000
  891 Ca4Li8             3.035200   30   38  64.0  0.01  cold    1    0.00000   0.00000   1.3929e+03   6.3737e+02    64.0000000000
  892 F12I4Sb2           0.864900  128   75 142.0  0.01  cold    1   -0.32704   0.61898   7.0994e+02   1.0257e+02   142.0016790956
  893 Al4Br16Na4         2.245900   32   84 160.0  0.01  cold    1    0.00005   4.18820   4.1313e-80  -6.2127e+01   160.0000000000
  894 Lu8Pt4            16.681000   60  140 264.0  0.01  cold    1    0.00001   0.00000   1.8211e+03   2.0981e-81   264.0000000000
  895 F2Fe2OS2Sr2        9.654700  576   50  84.0  0.01  cold    2   -0.00005   0.00000   7.9748e+02   1.6084e-42    84.0000000000
  896 Cd12Rb8S16         4.449900   24  163 312.0  0.01  cold    1   -0.86966   1.77312   2.0657e+03   6.9550e-05   312.0000000000
  897 B6Eu              11.352200  112   26  35.0  0.01  cold    2    0.00002   0.00000   6.7280e+02   7.9385e-06    35.0000000000
  898 Cd2O8W2            9.650500  164   54 100.0  0.01  cold    1    0.00000   2.93247   1.2403e-19   1.7584e-03   100.0000000000
  899 I8P16S12           2.228800   24  109 208.0  0.01  cold    1    0.00002   1.88935   6.0410e-17   7.9729e+03   208.0000000000
  900 Hg2Sn2Sr2         10.694600   56   50  88.0  0.01  cold    1   -0.00005   0.00000   2.3314e+02   1.4902e-17    88.0000000000
  901 CaCu3O12Rh4       12.642300   70  112 207.0  0.01  cold    2    0.00004   0.00000   2.0339e+03  -2.3465e-80   207.0000000000
  902 O12Si6            10.541700  230   52  96.0  0.01  cold    1    0.00004   5.29258  -3.7855e-35   6.9274e+02    96.0000000000
  903 Bi3Te4             7.799400  146   41  69.0  0.01  cold    1   -0.00002   0.16873   6.2324e+02  -7.1421e-28    69.0000000001
  904 B2Ta              19.417600  210   16  19.0  0.01  cold    1    0.00002   0.00000   2.2080e+02   2.4360e-81    19.0000000000
  905 B2La4N5           12.690500  280   42  75.0  0.01  cold    1    0.00003   0.00000   2.6583e+02   6.6735e+01    75.0000000000
  906 Ca2Mo2O12Sr4       9.376100  140   84 160.0  0.01  cold    1    0.00001   2.38543   2.7587e-29  -9.6259e-81   160.0000000000
  907 S20Tl8             4.327900   32  117 224.0  0.01  cold    1   -0.84724   1.65045   1.3759e+03   4.2254e+03   224.0000000000
  908 In4Rb              7.239300  163   35  61.0  0.01  cold    1   -0.00001   0.00000   3.9459e+02   2.5348e+02    61.0000000000
  909 Hf2Si4            13.060500  301   26  40.0  0.01  cold    1   -0.00003   0.00000   2.7624e+02   8.0154e+01    40.0000000000
  910 Be2Gd2Si2         10.989400  168   38  52.0  0.01  cold    2    0.00000   0.00000   6.3372e+02   7.2183e-16    52.0000000000
  911 CoHf6Sb2          15.150700   56   66 119.0  0.01  cold    1   -0.00003   0.00000   7.3859e+02  -1.3249e-80   118.9999999999
  912 Ga2La2O6          10.829600  116   46  84.0  0.01  cold    1   -0.64358   3.36130   4.6638e+02  -3.9255e-53    84.0000000011
  913 As6Na2O24Sn4       2.916400   32  130 248.0  0.01  cold    1   -0.73036   1.58324   6.4331e+02   3.7734e+03   248.0000000000
  914 Ag4Cs4S12Te4       4.718200   48  109 208.0  0.01  cold    1   -0.86812   1.68360   1.9003e+03   9.1411e+03   208.0000000000
  915 Br2Eu2O2           6.343300  126   42  60.0  0.01  cold    2   -0.00004   0.00000   2.1707e+03   6.9738e-82    60.0000000000
  916 Bi2Mn2Na2          8.009100  168   48  78.0  0.01  cold    2   -0.00002   0.00000   7.3989e+02  -1.2950e-80    78.0000000000
  917 O12Pd2Sr8         10.228400   44   98 188.0  0.01  cold    1   -0.00003   1.56906   1.7014e-10  -1.1510e-80   188.0000000000
  918 Be2Cs2H6          -0.556200  280   20  32.0  0.01  cold    2   -2.18812   3.18544   4.1970e+02  -9.3825e-05    32.0000000000
  919 Be52Mo4            6.182800   16  143 264.0  0.01  cold    1    0.00002   0.00000   4.5386e+03   1.2576e+03   264.0000000000
  920 Ge2Pd10           18.425600  141  112 208.0  0.01  cold    1    0.00004   0.00000   1.0816e+03  -1.7357e-80   208.0000000000
  921 Cd2Ge4O10          7.714200  284   74 140.0  0.01  cold    1   -0.70624   1.48228   6.2310e+02   4.0518e+02   140.0000000000
  922 CSc2               9.640900  192   18  26.0  0.01  cold    1   -0.00003   0.00000   5.4253e+02   7.1183e+02    26.0000000000
  923 Lu2Ni12P7         17.147700   56  160 301.0  0.01  cold    1    0.00002   0.00000   2.3934e+03  -3.5607e-80   301.0000000000
  924 BaCr2O8Tl2         6.061500   85   60 112.0  0.01  cold    1    0.00000   2.73398  -5.6206e-20   1.6393e+03   112.0000000000
  925 AlCoFeV           16.563900  168   31  49.0  0.01  cold    2   -0.00002   0.00000   5.6321e+02  -5.2973e-81    49.0000000000
  926 Mg24Sb16           4.443800   11  151 288.0  0.01  cold    1   -0.63855   1.31718   5.7039e+02   2.1017e+02   288.0000000061
  927 Co4P4Sc4          14.776200  224   72 132.0  0.01  cold    2    0.00001   0.00000   1.9171e+03   4.6792e-27   132.0000000000
  928 Al4H8O18Si4        4.096200   86   76 144.0  0.01  cold    1    0.00003   4.95500  -4.4283e-36   4.9021e+03   144.0000000000
  929 O8S2SrTl2          6.987300   85   52  96.0  0.01  cold    1   -0.00004   4.54129  -1.0954e-80   1.1715e+03    96.0000000000
  930 Bi2Cu2Eu2         12.246400  128   64 102.0  0.01  cold    2    0.00002   0.00000   2.6196e+03   2.7076e+02   102.0000000001
  931 Ca6In8Ni16        12.270900   28  241 452.0  0.01  cold    1   -0.00002   0.00000   4.0726e+03  -7.2906e-80   452.0000000000
  932 Br3RbSn            3.931400   35   26  44.0  0.01  cold    1   -0.23752   0.60194   1.9962e+00   8.3775e+02    44.0000387504
  933 C4Cs8O12           6.306500   48   84 160.0  0.01  cold    1    0.00004   3.08336   4.5156e-38  -2.1166e-23   160.0000000000
  934 CSc               10.578500  145   12  15.0  0.01  cold    1   -0.00004   0.00000   2.4013e+02   3.3627e+01    15.0000000000
  935 Bi4Cs4Ni2          7.199500   52   70 132.0  0.01  cold    1   -0.00001   0.09555   1.2248e+03  -1.7928e-80   132.0000000000
  936 Nb11Si2           16.455500  116   82 151.0  0.01  cold    1   -0.00002   0.00000   2.2480e+03  -9.0488e-81   151.0000000000
  937 Br2F10            -1.033800   84   46  84.0  0.01  cold    1   -0.00005   3.25243   6.1248e-49   1.3560e-04    84.0000000000
  938 LuPb2             12.720500  349   33  53.0  0.01  cold    1    0.00005   0.00000   5.0394e+02   5.1652e-23    53.0000000000
  939 Cs2F6Ni2           2.902500   80   54  96.0  0.01  cold    2   -0.68389   1.35736   2.8197e+02  -2.3457e+01    96.0000000001
  940 Cu8Hf12Zn4        15.105100   20  193 376.0  0.01  cold    1   -0.00004   0.00000   4.6804e+03  -7.7638e-80   376.0000000000
  941 Fe2O6P2Sc2Sr4     10.817800   42   76 140.0  0.01  cold    1   -0.00004   0.00000   7.9476e+02  -1.4684e+02   140.0000000000
  942 Ba2Mo6Se6         12.475100   48   76 140.0  0.01  cold    1   -0.00000   0.00000   1.1139e+03  -8.8439e-73   140.0000000000
  943 Os4Sb4Se4         13.408100  116   78 148.0  0.01  cold    1   -0.60803   1.06952   3.5947e+02  -2.5181e-25   148.0000000110
  944 Cl2Eu2H2          10.517000  168   37  50.0  0.01  cold    2    0.00003   0.14571   3.3115e+03   2.9222e-81    50.0000000000
  945 C8N12Rb4           2.948600   48   68 128.0  0.01  cold    1    0.00000   4.49254  -1.4071e-80   4.3903e+03   128.0000000000
  946 EuRh2Si2          15.460100  576   38  59.0  0.01  cold    2    0.00001   0.00000   8.7309e+02  -2.4521e-82    59.0000000000
  947 IrSi2             13.418400   84   16  23.0  0.01  cold    1    0.00000   0.00000   2.2278e+02   2.5093e+01    23.0000000000
  948 Li8O12Ti4          6.496300  141   76 144.0  0.01  cold    1   -2.14262   3.12740   6.6226e+02   3.6321e-74   144.0000000000
  949 As2Ni2            12.531900  120   28  46.0  0.01  cold    1    0.00000   0.00000   4.7818e+02   2.8741e+02    46.0000000000

  950 Bi2K2P4S12         5.435300   72   74 140.0  0.01  cold    1   -0.00004   2.23663   1.7876e-16   2.3080e+02   140.0000000000
  951 CdCu2SnTe4         6.095200  102   49  88.0  0.01  cold    1   -0.00004   0.00000   9.9082e+01   4.4976e-12    88.0000000000
  952 Ir4La2            18.858000   47   46  82.0  0.01  cold    1    0.00003   0.00000   4.2252e+02   1.8758e-16    82.0000000000
  953 Eu2Si2Zn2         10.983200  114   54  82.0  0.01  cold    2    0.00004   0.00000   2.2442e+03   6.2042e-15    82.0000000000
  954 B4Ba2Be4O12        5.982900  125   64 120.0  0.01  cold    1    0.00001   5.41562  -4.9607e-16   1.5023e+03   120.0000000000
  955 Ag4H8O12Te2        6.439700  125   88 168.0  0.01  cold    1   -0.33404   0.31549   1.1893e+03   1.3724e+03   168.0046359946
  956 Bi4O12Te2          8.456000  105   76 144.0  0.01  cold    1   -0.51299   0.82280   4.0160e+02   2.9607e+02   144.0000018053
  957 Ba4Ca16Cu8N16      8.134200   30  226 432.0  0.01  cold    1    0.00001   0.26000   2.1554e+03  -6.8112e-80   432.0000000000
  958 Cl2Hg2N2           4.381000  240   38  64.0  0.01  cold    2   -0.00004   0.00000   8.6475e+01   1.8963e+02    64.0000000000
  959 Gd2Ir4            19.871700   94   61  96.0  0.01  cold    2   -0.00003   0.00000   6.0989e+02  -2.3760e-23    96.0000000000
  960 HfNi              16.393400  120   20  30.0  0.01  cold    1   -0.00003   0.00000   2.5677e+02  -3.1584e-81    30.0000000000
  961 Fe4P16            10.899200  117   76 144.0  0.01  cold    1   -0.51964   0.79479   5.1262e+02   1.0922e+03   144.0000038272
  962 Ba8Sb4Se22Si2      6.349600   27  147 280.0  0.01  cold    1   -0.58156   0.90335   8.4501e+02  -1.5829e-16   280.0000007838
  963 Br12Hg2Tl8         3.851000   18  119 228.0  0.01  cold    1   -1.02478   1.83069   8.9185e+02   1.1431e+03   228.0000000000
  964 Br3CaRb            2.629700   35   24  40.0  0.01  cold    1    0.00001   4.07253  -1.4638e-16   3.4105e+03    40.0000000000
  965 NiRh2Se4          11.722600  320   43  76.0  0.01  cold    1   -0.00001   0.00000   7.5831e+02  -8.1246e-81    75.9999999999
  966 F6Ni3O6Sb4         8.802500   58  103 192.0  0.01  cold    2   -0.00002   0.00000   1.3415e+03   1.3052e+03   192.0000000000
  967 Pt4Sm2            18.388300   94   61  96.0  0.01  cold    2    0.00002   0.00000   7.0488e+03  -1.3584e+02    96.0000000000
  968 CS2Ta2            11.737800  344   27  42.0  0.01  cold    1    0.00003   0.00000   2.6921e+02  -1.8592e-01    42.0000000000
  969 Lu2Na2P4S12        6.872300  106   84 160.0  0.01  cold    1    0.00005   2.51310   1.2107e-11   2.1030e+03   160.0000000000
  970 La6Ni6Zn2         13.541400  108  115 214.0  0.01  cold    1    0.00004   0.00000   2.0778e+03  -3.6615e-80   214.0000000000
  971 C4Fe4Ta8          19.478100  100  100 184.0  0.01  cold    1    0.00003   0.00000   2.0117e+03  -1.5187e-80   184.0000000000
  972 B4La2Ru4          15.240300  125   56  98.0  0.01  cold    1   -0.00000   0.00000   8.8731e+02  -1.3011e-37    98.0000000000
  973 Bi2Mo4O16Tl2       9.285700  116  109 208.0  0.01  cold    1    0.00002   2.45388   8.6979e-26   3.9757e-58   208.0000000000
  974 N2Pd2             17.195600  150   28  46.0  0.01  cold    1    0.00003   0.00000   4.6314e+02   4.5244e+01    46.0000000000
  975 Ga3O14Pb3SbSi2     8.110700   47   98 188.0  0.01  cold    1    0.00000   3.05386  -1.0845e-25   1.0940e+03   188.0000000000
  976 Mn2SiV            18.078700  168   29  47.0  0.01  cold    2    0.00002   0.00000   6.0876e+02  -3.4366e-81    47.0000000000
  977 CaCu2S2           10.026400  126   34  60.0  0.01  cold    1   -0.60972   1.06668   4.0981e+01  -1.0644e-80    60.0000000047
  978 C5Nb6             18.083000  251   54  98.0  0.01  cold    1   -0.00001   0.00000   7.2112e+02  -2.5677e-81    98.0000000000
  979 NYb               17.944200  240   19  29.0  0.01  cold    2    0.00005   0.00000   3.1929e+02   4.3467e-81    29.0000000000
  980 Cl2N10S10          2.548100  136   66 124.0  0.01  cold    2    0.00005   1.50742   1.2541e-09   2.1622e+02   124.0000000000
  981 Ge6Rh6Ti6         16.931000  250  138 258.0  0.01  cold    2   -0.00001   0.00000   3.2884e+03  -2.1567e-80   258.0000000000
  982 I8O16              4.795600   80   80 152.0  0.01  cold    1   -0.64382   1.18540   1.3465e+02   1.2070e+03   152.0000000031
  983 C4FeHgN4S4         2.054300  210   54  96.0  0.01  cold    2    0.00003   0.00000   1.2476e+03   2.9816e+03    96.0000000000
  984 Li4Sn10            8.971900   48   85 152.0  0.01  cold    1    0.00001   0.00000   1.0010e+03   6.9683e+02   152.0000000000
  985 S8V24             17.567400   36  193 360.0  0.01  cold    1    0.00002   0.00000   3.9349e+03   7.1283e+01   360.0000000000
  986 Ga6Hf10           13.499700   40  107 198.0  0.01  cold    1   -0.00000   0.00000   2.9705e+03  -3.4231e-32   197.9999999999
  987 FeSe2Tl2           7.969400  576   34  54.0  0.01  cold    2   -0.00002   0.00000   9.2722e+02   1.5571e+02    54.0000000000
  988 ErHSe             10.699300  252   20  29.0  0.01  cold    2   -0.00003   0.00000   2.3377e+02  -2.9140e-50    29.0000000001
  989 C4Ca16N16          7.379100   42  134 256.0  0.01  cold    1   -0.69092   1.82270   1.0169e+03   5.4454e+03   256.0000000020
  990 Ge10Ti12          13.881000  171  152 284.0  0.01  cold    1   -0.00004   0.00000   3.7347e+03   1.7989e-47   284.0000000000
  991 Co4Ge4Ta4         18.180700  112   94 176.0  0.01  cold    1    0.00000   0.00000   6.4386e+02  -1.6946e-80   176.0000000000
  992 Cu4La2Sn4         12.633300   63   82 154.0  0.01  cold    1    0.00004   0.00000   7.1164e+02   2.4314e-56   154.0000000000
  993 PRb                2.309700  732   12  14.0  0.01  cold    2   -0.00001   0.00000   1.5147e+02   9.4226e+00    14.0000000000
  994 BiS2Tl             7.238200  189   24  40.0  0.01  cold    1   -0.51922   0.50513   2.2689e+01   4.5331e-32    40.0000336865
  995 AlB3N4            12.306300   56   20  32.0  0.01  cold    1   -0.00004   3.60386   1.4236e-33   1.2236e+02    32.0000000000
  996 Ni4               15.793300  550   42  72.0  0.01  cold    1   -0.00002   0.00000   1.4813e+03  -1.2414e-80    72.0000000000
  997 Ag4O22Ta8         11.382300   65  163 312.0  0.01  cold    1   -0.00001   2.42905  -7.7818e-25  -3.0404e-80   312.0000000000
  998 Au4Ca4Pb2         11.583300   60   80 144.0  0.01  cold    1   -0.00003   0.00000   7.3572e+02   8.9866e-54   144.0000000000
  999 La6O6Sb2          11.089000  138   70 132.0  0.01  cold    1   -0.39954   0.72869   1.3814e+02   7.4587e-60   132.0000234360
 1000 F6MnRb2            2.767500   70   43  75.0  0.01  cold    2    0.00001   2.66589  -7.1722e-32   4.2479e+03    75.0000000000
Output written into file:  fermi_energy_3dd_1000struct.json
In [ ]:
In [54]:
# smearing='cold'


params = {'font.size': 14,
            'font.family': 'serif',
            'legend.fontsize': 12,
            'mathtext.fontset': 'dejavuserif'}
            # 'legend.handlelength': 2}

#High resolution for the paper
params = {'font.size': 18,
            'font.family': 'serif',
            'legend.fontsize': 12,
            'mathtext.fontset': 'dejavuserif',
            'figure.figsize': (7, 4.5) ,
            'figure.dpi' : 200,
            'legend.handlelength': 2}

def plot_new_efermi2(xmin=None, xmax=None, abs_scale=1) :
    toprint = False

    plt.rcParams.update(params)
    
    fid = open("66990.dat")
    if toprint : print(fid.read())

    plt.plot([-20,20],[0,0],color='gray', linestyle=':', linewidth=1)
    
    file = glob.glob('./num_electrons_gauss.dat' )
    x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
    plt.plot(x,y,label=r"$N(\mu)$ -- Gaussian")

    file = glob.glob('./num_electrons.dat' )
    x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
    plt.plot(x,y,label=r'$N(\mu)$ -- cold smearing')

    if xmin and xmax :
        plt.plot(x,10*np.array(y)**2, '--',label=r'$[N(\mu)]^2\times 10$ -- cold')
    else:
        plt.plot(x,100*np.array(y)**2, '--',label=r'$[N(\mu)]^2\times 100$ -- cold')

    # plt.scatter(fermi_energy,0, marker='x', color='blue', s=100, label='old efermi', zorder=10)
    
    from_Newton = check_if_string_in_file('./66990.dat', 'Final Fermi energy from Newton' )
    
    if from_Newton : #If Final Fermi energy is from Newtow's method
        
        Newtons_minimization = check_if_string_in_file('./66990.dat', "Newton's minimization method" )
        
        if Newtons_minimization :

            file = glob.glob('./minimum_newton_minimization.dat' )
            x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            colors = [-i for i in range(len(x))]
            if xmin and xmax :
                plt.scatter(x,10*np.array(y), marker='o', c=colors, s=50, cmap='gnuplot', zorder=8)
                plt.scatter(x[-1],10*np.array(y[-1]), marker='o', color='black', s=50, label='correct solution', zorder=9)
            else:
                plt.scatter(x,y, marker='o', c=colors, s=50, cmap='gnuplot', zorder=8)
                plt.scatter(x[-1],y[-1], marker='o', color='black', s=50, label='correct solution', zorder=9)
            
            # file = glob.glob('./num_electrons.dat' )
            # x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            # plt.plot(x,np.array(y)**2,label='[N(\u03B5) - nelec]^2 smearing = '+smearing)
        
        else : #If Final Fermi energy is from root-finding method

            file = glob.glob('./minimum_newton_root.dat' )
            x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            colors = [-i for i in range(len(x))]
            plt.scatter(x,y, marker='o', c=colors, s=50, cmap='gnuplot')
            plt.scatter(x[-1],y[-1], marker='o', color='black', s=50, label="new efermi - Newton's root-finding")
    
    else : #If Final Fermi energy is from bisection
        if check_if_string_in_file('./66990.dat', "Final Fermi energy from Bisection using Ngauss smearing:" ) : 
    
            file = glob.glob('./minimum_bisection.dat' )
            x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            colors = [-i for i in range(len(x))]
            plt.scatter(x[-1],y[-1], marker='o', color='black', s=50, label="new efermi - 2nd Bisection")

        else:
            
            file = glob.glob('./minimum_bisection.dat' )
            x, y = Read_Two_Column_File(os.path.expanduser(file[0]))
            colors = [-i for i in range(len(x))]
            plt.scatter(x,y, marker='o', c=colors, s=50, cmap='gnuplot')
            plt.scatter(x[-1],y[-1], marker='o', color='black', s=50, label="new efermi - 1st Bisection")


#     plt.xlim(new_efermi-dir_bandgap, new_efermi+dir_bandgap)
#     plt.ylim(-0.5,0.5)

    plt.scatter([fermi_energy], [0], marker='x', color='red', s=100, label='incorrect solution', zorder=10)
    if xmin and xmax :
        plt.text(6.65, 0.35, r'Ag$_2$H$_4$O$_6$Te', size = 'large') #Ag4H8O12Te2
    else:
        plt.text(7.0,  0.3, r'Bi$_2$Ge$_2$Te$_5$', size = 'large')
    
    extra = max(ind_bandgap, 1.)
    plt.xlim(new_efermi-extra, new_efermi+extra)
    plt.ylim(-0.5,0.5)

#     plt.xlim(-60,-10)
#     plt.ylim(-280,-220)

    if xmin and xmax :
        plt.xlim(xmin, xmax)
    
    plt.xlabel("Chemical potential (eV)")
    plt.ylabel(r"Number of electrons - $N_0$")

    plt.legend()
    plt.show()
In [39]:
counter = 0

temp_file = "fermi_energy_3dd.dat"

json_file = "fermi_energy_3dd_1000struct.json"
collected_data = load_json(json_file)

entries = []
entries.append( collected_data['25'] ) # Bi2Ge2Te5

for entry in entries :
    
    pwuuid, formula, fermi_energy, new_efermi, efermi_diff, nks, nbnd, nelec, degauss, smearing, Ngauss, nspin, derv_old_efermi, derv_new_efermi, dir_bandgap, ind_bandgap, ef_method, nelec_ef = ( entry.get(key) for key in entry.keys() )

    if not ind_bandgap : ind_bandgap = 0.
        
    counter += 1
    print('Structure counter:', counter)

    query = query_by_uuid(pwuuid)
    compute_new_efermi(query, temp_file)
    plot_new_efermi2()

Structure counter: 1
  idx formula              efermi  nks nbnd nelec degau smaer nspin ef_diff(eV) ind_gap derv-old-ef  derv-new-ef  nelec
    1 Bi2Ge2Te5          6.869900   50   45  88.0  0.01  cold    1   -0.49386   0.67555   2.1023e+02   1.5861e+02    88.0000102991
Output written into file:  fermi_energy_3dd.json
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