

In [1]:

    
import csv
import pylab as plt
import matplotlib.pyplot as mpl

%matplotlib inline









    



/usr/local/lib/python2.7/site-packages/matplotlib/font_manager.py:273: UserWarning: Matplotlib is building the font cache using fc-list. This may take a moment.
  warnings.warn('Matplotlib is building the font cache using fc-list. This may take a moment.')

Reading the list of spacegroups that I got from the Bilbao Crystallographic Server and http://quasi.issp.u-tokyo.ac.jp/msas/sglist.html along with some hand cleaning of data. Parsing those into a dictionary. The only issues are with B121/c1 and B121/d1



In [2]:

    
with open("ICSD/spacegroups.dat",'r') as f:
    dat=csv.reader(f,dialect='excel-tab',quoting=csv.QUOTE_NONE)
    list=[element.strip() for row in dat for element in row ]
    list1=[[int(list[i*2]),list[i*2+1]] for i in range(len(list)/2)]
dict_space={}
for i in range(len(list1)):
    dict_space[list1[i][1]]=list1[i][0]
with open('ICSD/spacegroups_2.dat','r') as f1:
        f=f1.readlines()
        for line in f:
            data=[element.strip() for element in line.split()]
            if data[1] not in dict_space.keys():
                dict_space[data[1]]=int(data[0])
                
with open('ICSD/spacegroups_3.dat','r') as f1:
        f=f1.readlines()
        for line in f:
            data=[element.strip() for element in line.split()]
            if data[0] not in dict_space.keys():
                dict_space[data[0]]=int(data[1])

Now we shall parse all the data from the ICSD ternary file and try and map all the space groups to their space-group numbers, after doing some cleaning up of the data like getting rid of specifiers for RHOMBOHEDRAL/Hexagonal axes etc.



In [3]:

    
with open('ICSD/icsd-ternaries.csv','r') as f:
            data=csv.reader(f,"excel-tab")
            list_data=[[element.strip() for element in row] for row in data]
for row in list_data:
    row[1]=row[1].replace(' ','')
list_space=[row[1].rstrip('Z').rstrip('S').rstrip("H").rstrip('R') for row in list_data]

We shall check if our mapping to space group numbers is exact and then plot the frequency distribution of the different space groups.



In [4]:

    
list_nf=[]
count_f=plt.array([0]*230)
count_not=0
for s in list_space:
    if s in dict_space.keys():
        #print "Found Element in dictionary for space_group_name {0}, with space_group number {1}".format(s,dict_space[s])
        count_f[dict_space[s]-1]+=1
    else:
        #print "Entry not found for space group name ",s
        list_nf.append(s)
print "Found Entries={0}, Not Found Entries={1}".format(sum(count_f),len(list_space)-sum(count_f))
print "Found No Entries for these spacegroups",plt.array(plt.where(count_f==0))+1
plt.plot(plt.arange(230),count_f,'bo-')









    



Found Entries=68064, Not Found Entries=0
Found No Entries for these spacegroups [[ 48  89  93 153 170 171 172 211]]






    Out[4]:





[<matplotlib.lines.Line2D at 0x10d5cf550>]

We see that all the lines have been mapped successfully and that a few spacegroups are not present at all while others have as many as ~6000 entries.

What the spacegroups with the most compounds?



In [5]:

    
sg_counts = sorted(enumerate(count_f,1), key = lambda x: x[1], reverse = True)
print(" SG Count")
print("--- -----")
for i in range(20):
    sg,count = sg_counts[i]
    print("{:3}  {:4}".format(sg, count))

How are the counts distributed among the space groups? Turns out it's not quite exponentially decaying.



In [6]:

    
plt.semilogy(range(len(sg_counts)), [e[1] for e in sg_counts], "o-")









    Out[6]:





[<matplotlib.lines.Line2D at 0x107cd6e90>]



In [8]:

    
for a in [27,48,89,93,153,170,171,172,179,184,192,207,211]:
    print a,count_f[a-1]



In [ ]: