Commit deb81561 authored by Christopher Sutton's avatar Christopher Sutton

Perovksite predictor tutorial added

parent 1f375ba9
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
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
This source diff could not be displayed because it is too large. You can view the blob instead.
from PredictPerovskites import PredictABX3
from PredictPerovskites import PredictAABBXX6
This diff is collapsed.
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
# -*- 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
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