dataset file updated

electronegativities.csv

-H,2.2
-He,0
-Li,0.98
-Be,1.57
-B,2.04
-C,2.55
-N,3.04
-O,3.44
-F,3.98
-Ne,0
-Na,0.93
-Mg,1.31
-Al,1.61
-Si,1.9
-P,2.19
-S,2.58
-Cl,3.16
-Ar,0
-K,0.82
-Ca,1
-Sc,1.36
-Ti,1.54
-V,1.63
-Cr,1.66
-Mn,1.55
-Fe,1.83
-Co,1.88
-Ni,1.91
-Cu,1.9
-Zn,1.65
-Ga,1.81
-Ge,2.01
-As,2.18
-Se,2.55
-Br,2.96
-Kr,3
-Rb,0.82
-Sr,0.95
-Y,1.22
-Zr,1.33
-Nb,1.6
-Mo,2.16
-Tc,1.9
-Ru,2.2
-Rh,2.28
-Pd,2.2
-Ag,1.93
-Cd,1.69
-In,1.78
-Sn,1.96
-Sb,2.05
-Te,2.1
-I,2.66
-Xe,2.6
-Cs,0.79
-Ba,0.89
-La,1.1
-Ce,1.12
-Pr,1.13
-Nd,1.14
-Pm,1.13
-Sm,1.17
-Eu,1.2
-Gd,1.2
-Tb,1.1
-Dy,1.22
-Ho,1.23
-Er,1.24
-Tm,1.25
-Yb,1.1
-Lu,1.27
-Hf,1.3
-Ta,1.5
-W,2.36
-Re,1.9
-Os,2.2
-Ir,2.2
-Pt,2.28
-Au,2.54
-Hg,2
-Tl,1.62
-Pb,2.33
-Bi,2.02
-Po,2
-At,2.2
-Rn,0
-Fr,0.7
-Ra,0.9
-Ac,1.1
-Th,1.3
-Pa,1.5
-U,1.38
-Np,1.36
-Pu,1.28
-Am,1.3
-Cm,1.3
-Bk,1.3
-Cf,1.3
-Es,1.3
-Fm,1.3
-Md,1.3
-No,1.3
-Lr,1.3
-Rf,nan
-Db,nan
-Sg,nan
-Bh,nan
-Hs,nan
-Mt,nan

make_radii_dict.py

-import numpy as np
-import pandas as pd
-import json
-
-df = pd.read_csv('Shannon_Effective_Ionic_Radii.csv')
-
-df = df.rename(columns = {'OX. State': 'ox',
-                          'Coord. #': 'coord',
-                          'Crystal Radius': 'rcryst',
-                          'Ionic Radius': 'rion',
-                          'Spin State' : 'spin'})
-    
-df['spin'] = [spin if spin in ['HS', 'LS'] else 'only_spin' for spin in df.spin.values]
-
-def get_el(row):
-    ION = row['ION']
-    if ' ' in ION:
-        return ION.split(' ')[0]
-    elif '+' in ION:
-        return ION.split('+')[0]
-    elif '-' in ION:
-        return ION.split('-')[0]
-
-df['el'] = df.apply(lambda row: get_el(row), axis = 1)
-
-el_to_ox = {}
-for el in df.el.values:
-    el_to_ox[el] = list(set(df.ox.get((df['el'] == el)).tolist()))
- 
-ionic_radii_dict = {}
-for el in el_to_ox:
-    oxs = el_to_ox[el]
-    ox_to_coord = {}
-    for ox in oxs:
-        coords = df.coord.get((df['el'] == el) & (df['ox'] == ox)).tolist()
-        ox_to_coord[ox] = coords
-        coord_to_spin = {}
-        for coord in ox_to_coord[ox]:
-            spin = df.spin.get((df['el'] == el) & (df['ox'] == ox) & (df['coord'] == coord)).tolist()
-            coord_to_spin[coord] = spin
-            spin_to_rad = {}
-            for spin in coord_to_spin[coord]:
-                rad = df.rion.get((df['el'] == el) & (df['ox'] == ox) & (df['coord'] == coord) & (df['spin'] == spin)).tolist()[0]
-                spin_to_rad[spin] = rad  
-                coord_to_spin[coord] = spin_to_rad
-                ox_to_coord[ox] = coord_to_spin
-    ionic_radii_dict[el] = ox_to_coord
-
-spin_els = ['Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu']
-starting_d = [4, 5, 6, 7, 8, 9]
-d_dict = dict(zip(spin_els, starting_d))
-for el in spin_els:
-    for ox in ionic_radii_dict[el].keys():
-        for coord in ionic_radii_dict[el][ox].keys():
-            if len(ionic_radii_dict[el][ox][coord].keys()) > 1:
-                num_d = d_dict[el] + 2 - ox
-                if num_d in [4, 5, 6, 7]:
-                    ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['HS']
-                else:
-                    ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['LS']
-            elif 'HS' in ionic_radii_dict[el][ox][coord].keys():
-                ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['HS']
-            elif 'LS' in ionic_radii_dict[el][ox][coord].keys():
-                ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['LS']
-                
-with open('Shannon_radii_dict.json', 'w') as f:
-    json.dump(ionic_radii_dict, f)    
\ No newline at end of file