Perovksite predictor tutorial added

perovskite-predictor/TableS2.csv

+compound,source,dHdec (meV/atom),A,B1,B2,X,nA,nB1,nB2,rA (Ang),rB1 (Ang),rB2 (Ang),rX (Ang),t,tau,t_pred,tau_pred,tau_prob
+Cs2CuGaCl6,10.1021/jacs.7b02120,-7,Cs,Cu,Ga,Cl,1,1,3,1.88,0.77,0.62,1.81,1.04,4.32,1,-1,0.47
+Cs2CuGaBr6,10.1021/jacs.7b02120,-23,Cs,Cu,Ga,Br,1,1,3,1.88,0.77,0.62,1.96,1.02,4.54,1,-1,0.37
+Cs2CuGaI6,10.1021/jacs.7b02120,-74,Cs,Cu,Ga,I,1,1,3,1.88,0.77,0.62,2.2,1.0,4.88,1,-1,0.24
+Cs2CuInCl6,10.1021/jacs.7b02120,77,Cs,Cu,In,Cl,1,1,3,1.88,0.77,0.8,1.81,1.01,4.05,1,1,0.6
+Cs2CuInBr6,10.1021/jacs.7b02120,23,Cs,Cu,In,Br,1,1,3,1.88,0.77,0.8,1.96,0.99,4.24,1,-1,0.51
+Cs2CuInI6,10.1021/jacs.7b02120,-22,Cs,Cu,In,I,1,1,3,1.88,0.77,0.8,2.2,0.97,4.54,1,-1,0.36
+Cs2AgGaCl6,10.1021/jacs.7b02120,40,Cs,Ag,Ga,Cl,1,1,3,1.88,1.15,0.62,1.81,0.97,3.86,1,1,0.68
+Cs2AgGaBr6,10.1021/jacs.7b02120,13,Cs,Ag,Ga,Br,1,1,3,1.88,1.15,0.62,1.96,0.95,4.03,1,1,0.6
+Cs2AgGaI6,10.1021/jacs.7b02120,-51,Cs,Ag,Ga,I,1,1,3,1.88,1.15,0.62,2.2,0.94,4.31,1,-1,0.47
+Cs2AgInCl6,10.1021/jacs.7b02120,116,Cs,Ag,In,Cl,1,1,3,1.88,1.15,0.8,1.81,0.94,3.79,1,1,0.71
+Cs2AgInBr6,10.1021/jacs.7b02120,56,Cs,Ag,In,Br,1,1,3,1.88,1.15,0.8,1.96,0.93,3.95,1,1,0.64
+Cs2AgInI6,10.1021/jacs.7b02120,3,Cs,Ag,In,I,1,1,3,1.88,1.15,0.8,2.2,0.91,4.19,1,-1,0.53
+K2CuGaCl6,10.1021/jacs.7b02120,-25,K,Cu,Ga,Cl,1,1,3,1.64,0.77,0.62,1.81,0.97,4.35,1,-1,0.45
+K2CuGaBr6,10.1021/jacs.7b02120,-72,K,Cu,Ga,Br,1,1,3,1.64,0.77,0.62,1.96,0.96,4.57,1,-1,0.35
+K2CuGaI6,10.1021/jacs.7b02120,-133,K,Cu,Ga,I,1,1,3,1.64,0.77,0.62,2.2,0.94,4.91,1,-1,0.23
+K2CuInCl6,10.1021/jacs.7b02120,36,K,Cu,In,Cl,1,1,3,1.64,0.77,0.8,1.81,0.94,4.14,1,1,0.55
+K2CuInBr6,10.1021/jacs.7b02120,-42,K,Cu,In,Br,1,1,3,1.64,0.77,0.8,1.96,0.93,4.33,1,-1,0.46
+K2CuInI6,10.1021/jacs.7b02120,-91,K,Cu,In,I,1,1,3,1.64,0.77,0.8,2.2,0.91,4.64,1,-1,0.33
+K2AgGaCl6,10.1021/jacs.7b02120,-7,K,Ag,Ga,Cl,1,1,3,1.64,1.15,0.62,1.81,0.91,4.05,1,1,0.6
+K2AgGaBr6,10.1021/jacs.7b02120,-55,K,Ag,Ga,Br,1,1,3,1.64,1.15,0.62,1.96,0.89,4.22,1,-1,0.52
+K2AgGaI6,10.1021/jacs.7b02120,-120,K,Ag,Ga,I,1,1,3,1.64,1.15,0.62,2.2,0.88,4.49,1,-1,0.39
+K2AgInCl6,10.1021/jacs.7b02120,51,K,Ag,In,Cl,1,1,3,1.64,1.15,0.8,1.81,0.88,4.09,1,1,0.58
+K2AgInBr6,10.1021/jacs.7b02120,-25,K,Ag,In,Br,1,1,3,1.64,1.15,0.8,1.96,0.87,4.24,1,-1,0.5
+K2AgInI6,10.1021/jacs.7b02120,-75,K,Ag,In,I,1,1,3,1.64,1.15,0.8,2.2,0.86,4.49,1,-1,0.39
+Rb2CuGaCl6,10.1021/jacs.7b02120,-5,Rb,Cu,Ga,Cl,1,1,3,1.72,0.77,0.62,1.81,1.0,4.34,1,-1,0.46
+Rb2CuGaBr6,10.1021/jacs.7b02120,-25,Rb,Cu,Ga,Br,1,1,3,1.72,0.77,0.62,1.96,0.98,4.55,1,-1,0.36
+Rb2CuGaI6,10.1021/jacs.7b02120,-107,Rb,Cu,Ga,I,1,1,3,1.72,0.77,0.62,2.2,0.96,4.9,1,-1,0.24
+Rb2CuInCl6,10.1021/jacs.7b02120,65,Rb,Cu,In,Cl,1,1,3,1.72,0.77,0.8,1.81,0.96,4.1,1,1,0.57
+Rb2CuInBr6,10.1021/jacs.7b02120,11,Rb,Cu,In,Br,1,1,3,1.72,0.77,0.8,1.96,0.95,4.29,1,-1,0.48
+Rb2CuInI6,10.1021/jacs.7b02120,-60,Rb,Cu,In,I,1,1,3,1.72,0.77,0.8,2.2,0.93,4.6,1,-1,0.34
+Rb2AgGaCl6,10.1021/jacs.7b02120,24,Rb,Ag,Ga,Cl,1,1,3,1.72,1.15,0.62,1.81,0.93,3.97,1,1,0.63
+Rb2AgGaBr6,10.1021/jacs.7b02120,-1,Rb,Ag,Ga,Br,1,1,3,1.72,1.15,0.62,1.96,0.91,4.14,1,1,0.55
+Rb2AgGaI6,10.1021/jacs.7b02120,-89,Rb,Ag,Ga,I,1,1,3,1.72,1.15,0.62,2.2,0.9,4.41,1,-1,0.42
+Rb2AgInCl6,10.1021/jacs.7b02120,89,Rb,Ag,In,Cl,1,1,3,1.72,1.15,0.8,1.81,0.9,3.96,1,1,0.64
+Rb2AgInBr6,10.1021/jacs.7b02120,34,Rb,Ag,In,Br,1,1,3,1.72,1.15,0.8,1.96,0.89,4.12,1,1,0.56
+Rb2AgInI6,10.1021/jacs.7b02120,-40,Rb,Ag,In,I,1,1,3,1.72,1.15,0.8,2.2,0.87,4.36,1,-1,0.45
+RbPbI3,10.1021/jacs.7b09379,-52,Rb,Pb,Pb,I,1,2,2,1.72,1.19,1.19,2.2,0.82,4.77,-1,-1,0.28
+RbSnI3,10.1021/jacs.7b09379,-5,Rb,Sn,Sn,I,1,2,2,1.72,1.15,1.15,2.2,0.83,4.63,1,-1,0.33
+CsPbCl3,10.1021/jacs.7b09379,44,Cs,Pb,Pb,Cl,1,2,2,1.88,1.19,1.19,1.81,0.87,3.98,1,1,0.63
+CsPbBr3,10.1021/jacs.7b09379,34,Cs,Pb,Pb,Br,1,2,2,1.88,1.19,1.19,1.96,0.86,4.1,1,1,0.57
+CsPbI3,10.1021/jacs.7b09379,-12,Cs,Pb,Pb,I,1,2,2,1.88,1.19,1.19,2.2,0.85,4.3,1,-1,0.47
+CsSnCl3,10.1021/jacs.7b09379,65,Cs,Sn,Sn,Cl,1,2,2,1.88,1.15,1.15,1.81,0.88,3.9,1,1,0.66
+CsSnBr3,10.1021/jacs.7b09379,56,Cs,Sn,Sn,Br,1,2,2,1.88,1.15,1.15,1.96,0.87,4.03,1,1,0.61
+CsSnI3,10.1021/jacs.7b09379,32,Cs,Sn,Sn,I,1,2,2,1.88,1.15,1.15,2.2,0.86,4.24,1,-1,0.51
+Cs2NaSbCl6,10.1021/jacs.7b09379,63,Cs,Na,Sb,Cl,1,1,3,1.88,1.02,0.76,1.81,0.97,3.86,1,1,0.68
+Cs2AgSbCl6,10.1021/jacs.7b09379,75,Cs,Ag,Sb,Cl,1,1,3,1.88,1.15,0.76,1.81,0.94,3.8,1,1,0.71
+Cs2NaBiCl6,10.1021/jacs.7b09379,94,Cs,Na,Bi,Cl,1,1,3,1.88,1.02,1.03,1.81,0.92,3.79,1,1,0.71
+Cs2KBiCl6,10.1021/jacs.7b09379,81,Cs,K,Bi,Cl,1,1,3,1.88,1.38,1.03,1.81,0.87,4.01,1,1,0.61
+Cs2AgBiCl6,10.1021/jacs.7b09379,102,Cs,Ag,Bi,Cl,1,1,3,1.88,1.15,1.03,1.81,0.9,3.82,1,1,0.7
+Cs2AgBiBr6,10.1021/jacs.7b09379,42,Cs,Ag,Bi,Br,1,1,3,1.88,1.15,1.03,1.96,0.89,3.96,1,1,0.64
+Cs2AgBiI6,10.1021/jacs.7b09379,-3,Cs,Ag,Bi,I,1,1,3,1.88,1.15,1.03,2.2,0.88,4.18,1,-1,0.53
+CaZrS3,10.1021/jacs.7b09379,-333,Ca,Zr,Zr,S,2,4,4,1.34,0.72,0.72,1.84,0.88,4.55,1,-1,0.36
+SrTiS3,10.1021/jacs.7b09379,-140,Sr,Ti,Ti,S,2,4,4,1.44,0.6,0.6,1.84,0.95,4.53,1,-1,0.37
+SrZrS3,10.1021/jacs.7b09379,-139,Sr,Zr,Zr,S,2,4,4,1.44,0.72,0.72,1.84,0.91,4.33,1,-1,0.46
+SrZrSe3,10.1021/jacs.7b09379,-219,Sr,Zr,Zr,Se,2,4,4,1.44,0.72,0.72,1.98,0.9,4.52,1,-1,0.38
+BaTiS3,10.1021/jacs.7b09379,-7,Ba,Ti,Ti,S,2,4,4,1.61,0.6,0.6,1.84,1.0,4.48,1,-1,0.39
+BaZrS3,10.1021/jacs.7b09379,31,Ba,Zr,Zr,S,2,4,4,1.61,0.72,0.72,1.84,0.95,4.11,1,1,0.57
+BaHfS3,10.1021/jacs.7b09379,29,Ba,Hf,Hf,S,2,4,4,1.61,0.71,0.71,1.84,0.96,4.13,1,1,0.56
+CaTiO3,10.1021/jacs.7b09379,51,Ca,Ti,Ti,O,2,4,4,1.34,0.6,0.6,1.4,0.97,3.88,1,1,0.67
+CaZrO3,10.1021/jacs.7b09379,-139,Ca,Zr,Zr,O,2,4,4,1.34,0.72,0.72,1.4,0.91,3.94,1,1,0.65
+CaHfO3,10.1021/jacs.7b09379,-93,Ca,Hf,Hf,O,2,4,4,1.34,0.71,0.71,1.4,0.92,3.91,1,1,0.66
+SrTiO3,10.1021/jacs.7b09379,213,Sr,Ti,Ti,O,2,4,4,1.44,0.6,0.6,1.4,1.0,3.8,1,1,0.7
+SrZrO3,10.1021/jacs.7b09379,81,Sr,Zr,Zr,O,2,4,4,1.44,0.72,0.72,1.4,0.95,3.72,1,1,0.74
+SrHfO3,10.1021/jacs.7b09379,118,Sr,Hf,Hf,O,2,4,4,1.44,0.71,0.71,1.4,0.95,3.71,1,1,0.74
+BaTiO3,10.1021/jacs.7b09379,235,Ba,Ti,Ti,O,2,4,4,1.61,0.6,0.6,1.4,1.06,3.75,-1,1,0.73
+BaZrO3,10.1021/jacs.7b09379,195,Ba,Zr,Zr,O,2,4,4,1.61,0.72,0.72,1.4,1.0,3.5,1,1,0.81
+BaHfO3,10.1021/jacs.7b09379,216,Ba,Hf,Hf,O,2,4,4,1.61,0.71,0.71,1.4,1.01,3.51,1,1,0.81
+Ca2BiVO6,10.1021/jacs.7b09379,-188,Ca,Bi,V,O,2,3,5,1.34,1.03,0.54,1.4,0.89,4.17,1,1,0.54
+Ba2BiVO6,10.1021/jacs.7b09379,176,Ba,Bi,V,O,2,3,5,1.61,1.03,0.54,1.4,0.97,3.49,1,1,0.81
+Ca2BiNbO6,10.1021/jacs.7b09379,-208,Ca,Bi,Nb,O,2,3,5,1.34,1.03,0.64,1.4,0.87,4.46,1,-1,0.4
+Ba2BiNbO6,10.1021/jacs.7b09379,204,Ba,Bi,Nb,O,2,3,5,1.61,1.03,0.64,1.4,0.95,3.55,1,1,0.79
+Ca2BiTaO6,10.1021/jacs.7b09379,-193,Ca,Bi,Ta,O,2,3,5,1.34,1.03,0.64,1.4,0.87,4.46,1,-1,0.4
+Ba2BiTaO6,10.1021/jacs.7b09379,219,Ba,Bi,Ta,O,2,3,5,1.61,1.03,0.64,1.4,0.95,3.55,1,1,0.79

perovskite-predictor/__init__.py

+from PredictPerovskites import PredictABX3
+from PredictPerovskites import PredictAABBXX6
+

perovskite-predictor/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

perovskite-predictor/make_radii_dict.py

+# -*- coding: utf-8 -*-
+"""
+Created on Thu Nov  9 16:25:59 2017
+
+@author: Chris
+"""
+
+import numpy as np
+import pandas as pd
+
+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']
\ No newline at end of file