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Commit 1a629640 authored by Luigi's avatar Luigi
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Create module perovskites_tolerance_factor

parent c1a811d1
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data/perovskites_tolerance_factor/electronegativities.csv 0 → 100644
View file @ 1a629640
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
perovskites_tolerance_factor.ipynb
View file @ 1a629640
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This diff is collapsed.
PredictPerovskites.py → perovskites_tolerance_factor/PredictPerovskites.py
View file @ 1a629640
...@@ -3,7 +3,7 @@ import pandas as pd ...@@ -3,7 +3,7 @@ import pandas as pd
import os, json import os, json
fjson = 'Shannon_radii_dict.json' fjson = 'Shannon_radii_dict.json'
if not os.path.exists(fjson): if not os.path.exists(fjson):
from make_radii_dict import ionic_radii_dict as Shannon_dict from perovskites_tolerance_factor.make_radii_dict import ionic_radii_dict as Shannon_dict
else: else:
with open(fjson) as f: with open(fjson) as f:
Shannon_dict = json.load(f) Shannon_dict = json.load(f)
...@@ -138,7 +138,7 @@ class PredictABX3(object): ...@@ -138,7 +138,7 @@ class PredictABX3(object):
""" """
cations = self.cations cations = self.cations
chi_dict = {} chi_dict = {}
with open('electronegativities.csv') as f: with open('./electronegativities.csv') as f:
for line in f: for line in f:
line = line.split(',') line = line.split(',')
if line[0] in cations: if line[0] in cations:
......
perovskites_tolerance_factor/Shannon_radii_dict.json 0 → 100644
View file @ 1a629640
{"Ac": {"3": {"6": {"only_spin": 1.12}}}, "Ag": {"1": {"2": {"only_spin": 0.67}, "4": {"only_spin": 1.0}, "5": {"only_spin": 1.09}, "6": {"only_spin": 1.15}, "7": {"only_spin": 1.22}, "8": {"only_spin": 1.28}}, "2": {"4": {"only_spin": 0.79}, "6": {"only_spin": 0.94}}, "3": {"4": {"only_spin": 0.67}, "6": {"only_spin": 0.75}}}, "Al": {"3": {"4": {"only_spin": 0.39}, "5": {"only_spin": 0.48}, "6": {"only_spin": 0.535}}}, "Am": {"2": {"7": {"only_spin": 1.21}, "8": {"only_spin": 1.26}, "9": {"only_spin": 1.31}}, "3": {"6": {"only_spin": 0.975}, "8": {"only_spin": 1.09}}, "4": {"6": {"only_spin": 0.85}, "8": {"only_spin": 0.95}}}, "As": {"3": {"6": {"only_spin": 0.58}}, "5": {"4": {"only_spin": 0.335}, "6": {"only_spin": 0.46}}}, "At": {"7": {"6": {"only_spin": 0.62}}}, "Au": {"1": {"6": {"only_spin": 1.37}}, "3": {"4": {"only_spin": 0.68}, "6": {"only_spin": 0.85}}, "5": {"6": {"only_spin": 0.57}}}, "B": {"3": {"3": {"only_spin": 0.01}, "4": {"only_spin": 0.11}, "6": {"only_spin": 0.27}}}, "Ba": {"2": {"6": {"only_spin": 1.35}, "7": {"only_spin": 1.38}, "8": {"only_spin": 1.42}, "9": {"only_spin": 1.47}, "10": {"only_spin": 1.52}, "11": {"only_spin": 1.57}, "12": {"only_spin": 1.61}}}, "Be": {"2": {"3": {"only_spin": 0.16}, "4": {"only_spin": 0.27}, "6": {"only_spin": 0.45}}}, "Bi": {"3": {"5": {"only_spin": 0.96}, "6": {"only_spin": 1.03}, "8": {"only_spin": 1.17}}, "5": {"6": {"only_spin": 0.76}}}, "Bk": {"3": {"6": {"only_spin": 0.96}}, "4": {"6": {"only_spin": 0.83}, "8": {"only_spin": 0.93}}}, "Br": {"3": {"4": {"only_spin": 0.59}}, "5": {"3": {"only_spin": 0.31}}, "-1": {"6": {"only_spin": 1.96}}, "7": {"4": {"only_spin": 0.25}, "6": {"only_spin": 0.39}}}, "C": {"4": {"3": {"only_spin": -0.08}, "4": {"only_spin": 0.15}, "6": {"only_spin": 0.16}}}, "Ca": {"2": {"6": {"only_spin": 1.0}, "7": {"only_spin": 1.06}, "8": {"only_spin": 1.12}, "9": {"only_spin": 1.18}, "10": {"only_spin": 1.23}, "12": {"only_spin": 1.34}}}, "Cd": {"2": {"4": {"only_spin": 0.78}, "5": {"only_spin": 0.87}, "6": {"only_spin": 0.95}, "7": {"only_spin": 1.03}, "8": {"only_spin": 1.1}, "12": {"only_spin": 1.31}}}, "Ce": {"3": {"6": {"only_spin": 1.01}, "7": {"only_spin": 1.07}, "8": {"only_spin": 1.143}, "9": {"only_spin": 1.196}, "10": {"only_spin": 1.25}, "12": {"only_spin": 1.34}}, "4": {"6": {"only_spin": 0.87}, "8": {"only_spin": 0.97}, "10": {"only_spin": 1.07}, "12": {"only_spin": 1.14}}}, "Cf": {"3": {"6": {"only_spin": 0.95}}, "4": {"6": {"only_spin": 0.821}, "8": {"only_spin": 0.92}}}, "Cl": {"5": {"3": {"only_spin": 0.12}}, "-1": {"6": {"only_spin": 1.81}}, "7": {"4": {"only_spin": 0.08}, "6": {"only_spin": 0.27}}}, "Cm": {"3": {"4": {"only_spin": 0.97}}, "4": {"4": {"only_spin": 0.85}, "8": {"only_spin": 0.95}}}, "Co": {"2": {"4": {"HS": 0.58, "only_spin": 0.58}, "5": {"only_spin": 0.67}, "6": {"LS": 0.65, "HS": 0.745, "only_spin": 0.745}, "8": {"only_spin": 0.9}}, "3": {"6": {"LS": 0.545, "HS": 0.61, "only_spin": 0.61}}, "4": {"4": {"only_spin": 0.4}, "6": {"HS": 0.53, "only_spin": 0.53}}}, "Cr": {"2": {"6": {"LS": 0.73, "HS": 0.8, "only_spin": 0.8}}, "3": {"6": {"only_spin": 0.615}}, "4": {"4": {"only_spin": 0.41}, "6": {"only_spin": 0.55}}, "5": {"4": {"only_spin": 0.345}, "6": {"only_spin": 0.49}, "8": {"only_spin": 0.57}}, "6": {"4": {"only_spin": 0.26}, "6": {"only_spin": 0.44}}}, "Cs": {"1": {"6": {"only_spin": 1.67}, "8": {"only_spin": 1.74}, "9": {"only_spin": 1.78}, "10": {"only_spin": 1.81}, "11": {"only_spin": 1.85}, "12": {"only_spin": 1.88}}}, "Cu": {"1": {"2": {"only_spin": 0.46}, "4": {"only_spin": 0.6}, "6": {"only_spin": 0.77}}, "2": {"4": {"only_spin": 0.57}, "5": {"only_spin": 0.65}, "6": {"only_spin": 0.73}}, "3": {"6": {"LS": 0.54, "only_spin": 0.54}}}, "D": {"1": {"2": {"only_spin": -0.1}}}, "Dy": {"2": {"6": {"only_spin": 1.07}, "7": {"only_spin": 1.13}, "8": {"only_spin": 1.19}}, "3": {"6": {"only_spin": 0.912}, "7": {"only_spin": 0.97}, "8": {"only_spin": 1.0270000000000001}, "9": {"only_spin": 1.083}}}, "Er": {"3": {"6": {"only_spin": 0.89}, "7": {"only_spin": 0.945}, "8": {"only_spin": 1.004}, "9": {"only_spin": 1.062}}}, "Eu": {"2": {"6": {"only_spin": 1.17}, "7": {"only_spin": 1.2}, "8": {"only_spin": 1.25}, "9": {"only_spin": 1.3}, "10": {"only_spin": 1.35}}, "3": {"6": {"only_spin": 0.9470000000000001}, "7": {"only_spin": 1.01}, "8": {"only_spin": 1.0659999999999998}, "9": {"only_spin": 1.12}}}, "F": {"-1": {"2": {"only_spin": 1.285}, "3": {"only_spin": 1.3}, "4": {"only_spin": 1.31}, "6": {"only_spin": 1.33}}, "7": {"6": {"only_spin": 0.08}}}, "Fe": {"2": {"4": {"HS": 0.63, "only_spin": 0.63}, "6": {"LS": 0.61, "HS": 0.78, "only_spin": 0.78}, "8": {"HS": 0.92, "only_spin": 0.92}}, "3": {"4": {"HS": 0.49, "only_spin": 0.49}, "5": {"only_spin": 0.58}, "6": {"LS": 0.55, "HS": 0.645, "only_spin": 0.645}, "8": {"HS": 0.78, "only_spin": 0.78}}, "4": {"6": {"only_spin": 0.585}}, "6": {"4": {"only_spin": 0.25}}}, "Fr": {"1": {"6": {"only_spin": 1.8}}}, "Ga": {"3": {"4": {"only_spin": 0.47}, "5": {"only_spin": 0.55}, "6": {"only_spin": 0.62}}}, "Gd": {"3": {"6": {"only_spin": 0.938}, "7": {"only_spin": 1.0}, "8": {"only_spin": 1.053}, "9": {"only_spin": 1.107}}}, "Ge": {"2": {"6": {"only_spin": 0.73}}, "4": {"4": {"only_spin": 0.39}, "6": {"only_spin": 0.53}}}, "H": {"1": {"1": {"only_spin": -0.38}, "2": {"only_spin": -0.18}}}, "Hf": {"4": {"4": {"only_spin": 0.58}, "6": {"only_spin": 0.71}, "7": {"only_spin": 0.76}, "8": {"only_spin": 0.83}}}, "Hg": {"1": {"3": {"only_spin": 0.97}, "6": {"only_spin": 1.19}}, "2": {"2": {"only_spin": 0.69}, "4": {"only_spin": 0.96}, "6": {"only_spin": 1.02}, "8": {"only_spin": 1.14}}}, "Ho": {"3": {"6": {"only_spin": 0.9009999999999999}, "8": {"only_spin": 1.015}, "9": {"only_spin": 1.072}, "10": {"only_spin": 1.12}}}, "I": {"5": {"3": {"only_spin": 0.44}, "6": {"only_spin": 0.95}}, "-1": {"6": {"only_spin": 2.2}}, "7": {"4": {"only_spin": 0.42}, "6": {"only_spin": 0.53}}}, "In": {"3": {"4": {"only_spin": 0.62}, "6": {"only_spin": 0.8}, "8": {"only_spin": 0.92}}}, "Ir": {"3": {"6": {"only_spin": 0.68}}, "4": {"6": {"only_spin": 0.625}}, "5": {"6": {"only_spin": 0.57}}}, "K": {"1": {"4": {"only_spin": 1.37}, "6": {"only_spin": 1.38}, "7": {"only_spin": 1.46}, "8": {"only_spin": 1.51}, "9": {"only_spin": 1.55}, "10": {"only_spin": 1.59}, "12": {"only_spin": 1.64}}}, "La": {"3": {"6": {"only_spin": 1.032}, "7": {"only_spin": 1.1}, "8": {"only_spin": 1.16}, "9": {"only_spin": 1.216}, "10": {"only_spin": 1.27}, "12": {"only_spin": 1.36}}}, "Li": {"1": {"4": {"only_spin": 0.59}, "6": {"only_spin": 0.76}, "8": {"only_spin": 0.92}}}, "Lu": {"3": {"6": {"only_spin": 0.861}, "8": {"only_spin": 0.977}, "9": {"only_spin": 1.032}}}, "Mg": {"2": {"4": {"only_spin": 0.57}, "5": {"only_spin": 0.66}, "6": {"only_spin": 0.72}, "8": {"only_spin": 0.89}}}, "Mn": {"2": {"4": {"HS": 0.66, "only_spin": 0.66}, "5": {"HS": 0.75, "only_spin": 0.75}, "6": {"LS": 0.67, "HS": 0.83, "only_spin": 0.83}, "7": {"HS": 0.9, "only_spin": 0.9}, "8": {"only_spin": 0.96}}, "3": {"5": {"only_spin": 0.58}, "6": {"LS": 0.58, "HS": 0.645, "only_spin": 0.645}}, "4": {"4": {"only_spin": 0.39}, "6": {"only_spin": 0.53}}, "5": {"4": {"only_spin": 0.33}}, "6": {"4": {"only_spin": 0.255}}, "7": {"4": {"only_spin": 0.25}, "6": {"only_spin": 0.46}}}, "Mo": {"3": {"6": {"only_spin": 0.69}}, "4": {"6": {"only_spin": 0.65}}, "5": {"4": {"only_spin": 0.46}, "6": {"only_spin": 0.61}}, "6": {"4": {"only_spin": 0.41}, "5": {"only_spin": 0.5}, "6": {"only_spin": 0.59}, "7": {"only_spin": 0.73}}}, "N": {"5": {"3": {"only_spin": -0.10400000000000001}, "4": {"only_spin": 0.13}}, "3": {"6": {"only_spin": 0.16}}, "-3": {"4": {"only_spin": 1.46}}}, "Na": {"1": {"4": {"only_spin": 0.99}, "5": {"only_spin": 1.0}, "6": {"only_spin": 1.02}, "7": {"only_spin": 1.12}, "8": {"only_spin": 1.18}, "9": {"only_spin": 1.24}, "12": {"only_spin": 1.39}}}, "Nb": {"3": {"6": {"only_spin": 0.72}}, "4": {"6": {"only_spin": 0.68}, "8": {"only_spin": 0.79}}, "5": {"4": {"only_spin": 0.48}, "6": {"only_spin": 0.64}, "7": {"only_spin": 0.69}, "8": {"only_spin": 0.74}}}, "Nd": {"2": {"8": {"only_spin": 1.29}, "9": {"only_spin": 1.35}}, "3": {"6": {"only_spin": 0.983}, "8": {"only_spin": 1.109}, "9": {"only_spin": 1.163}, "12": {"only_spin": 1.27}}}, "Ni": {"2": {"4": {"only_spin": 0.55}, "5": {"only_spin": 0.63}, "6": {"only_spin": 0.69}}, "3": {"6": {"LS": 0.56, "HS": 0.6, "only_spin": 0.6}}, "4": {"6": {"LS": 0.48, "only_spin": 0.48}}}, "No": {"2": {"6": {"only_spin": 1.1}}}, "Np": {"2": {"6": {"only_spin": 1.1}}, "3": {"6": {"only_spin": 1.01}}, "4": {"6": {"only_spin": 0.87}, "8": {"only_spin": 0.98}}, "5": {"6": {"only_spin": 0.75}}, "6": {"6": {"only_spin": 0.72}}, "7": {"6": {"only_spin": 0.71}}}, "O": {"-2": {"2": {"only_spin": 1.35}, "3": {"only_spin": 1.36}, "4": {"only_spin": 1.38}, "6": {"only_spin": 1.4}, "8": {"only_spin": 1.42}}}, "Os": {"4": {"6": {"only_spin": 0.63}}, "5": {"6": {"only_spin": 0.575}}, "6": {"5": {"only_spin": 0.49}, "6": {"only_spin": 0.545}}, "7": {"6": {"only_spin": 0.525}}, "8": {"4": {"only_spin": 0.39}}}, "P": {"3": {"6": {"only_spin": 0.44}}, "5": {"4": {"only_spin": 0.17}, "5": {"only_spin": 0.29}, "6": {"only_spin": 0.38}}}, "Pa": {"3": {"6": {"only_spin": 1.04}}, "4": {"6": {"only_spin": 0.9}, "8": {"only_spin": 1.01}}, "5": {"6": {"only_spin": 0.78}, "8": {"only_spin": 0.91}, "9": {"only_spin": 0.95}}}, "Pb": {"2": {"4": {"only_spin": 0.98}, "6": {"only_spin": 1.19}, "7": {"only_spin": 1.23}, "8": {"only_spin": 1.29}, "9": {"only_spin": 1.35}, "10": {"only_spin": 1.4}, "11": {"only_spin": 1.45}, "12": {"only_spin": 1.49}}, "4": {"4": {"only_spin": 0.65}, "5": {"only_spin": 0.73}, "6": {"only_spin": 0.775}, "8": {"only_spin": 0.94}}}, "Pd": {"1": {"2": {"only_spin": 0.59}}, "2": {"4": {"only_spin": 0.64}, "6": {"only_spin": 0.86}}, "3": {"6": {"only_spin": 0.76}}, "4": {"6": {"only_spin": 0.615}}}, "Pm": {"3": {"6": {"only_spin": 0.97}, "8": {"only_spin": 1.093}, "9": {"only_spin": 1.1440000000000001}}}, "Po": {"4": {"6": {"only_spin": 0.94}, "8": {"only_spin": 1.08}}, "6": {"6": {"only_spin": 0.67}}}, "Pr": {"3": {"6": {"only_spin": 0.99}, "8": {"only_spin": 1.126}, "9": {"only_spin": 1.179}}, "4": {"6": {"only_spin": 0.85}, "8": {"only_spin": 0.96}}}, "Pt": {"2": {"4": {"only_spin": 0.6}, "6": {"only_spin": 0.8}}, "4": {"6": {"only_spin": 0.625}}, "5": {"6": {"only_spin": 0.57}}}, "Pu": {"3": {"6": {"only_spin": 1.0}}, "4": {"6": {"only_spin": 0.86}, "8": {"only_spin": 0.96}}, "5": {"6": {"only_spin": 0.74}}, "6": {"6": {"only_spin": 0.71}}}, "Ra": {"2": {"8": {"only_spin": 1.48}, "12": {"only_spin": 1.7}}}, "Rb": {"1": {"6": {"only_spin": 1.52}, "7": {"only_spin": 1.56}, "8": {"only_spin": 1.61}, "9": {"only_spin": 1.63}, "10": {"only_spin": 1.66}, "11": {"only_spin": 1.69}, "12": {"only_spin": 1.72}, "14": {"only_spin": 1.83}}}, "Re": {"4": {"6": {"only_spin": 0.63}}, "5": {"6": {"only_spin": 0.58}}, "6": {"6": {"only_spin": 0.55}}, "7": {"4": {"only_spin": 0.38}, "6": {"only_spin": 0.53}}}, "Rh": {"3": {"6": {"only_spin": 0.665}}, "4": {"6": {"only_spin": 0.6}}, "5": {"6": {"only_spin": 0.55}}}, "Ru": {"3": {"6": {"only_spin": 0.68}}, "4": {"6": {"only_spin": 0.62}}, "5": {"6": {"only_spin": 0.565}}, "7": {"4": {"only_spin": 0.38}}, "8": {"4": {"only_spin": 0.36}}}, "S": {"4": {"6": {"only_spin": 0.37}}, "-2": {"6": {"only_spin": 1.84}}, "6": {"4": {"only_spin": 0.12}, "6": {"only_spin": 0.29}}}, "Sb": {"3": {"4": {"only_spin": 0.74}, "5": {"only_spin": 0.8}, "6": {"only_spin": 0.76}}, "5": {"6": {"only_spin": 0.6}}}, "Sc": {"3": {"6": {"only_spin": 0.745}, "8": {"only_spin": 0.87}}}, "Se": {"4": {"6": {"only_spin": 0.5}}, "-2": {"6": {"only_spin": 1.98}}, "6": {"4": {"only_spin": 0.28}, "6": {"only_spin": 0.42}}}, "Si": {"4": {"4": {"only_spin": 0.26}, "6": {"only_spin": 0.4}}}, "Sm": {"2": {"7": {"only_spin": 1.22}, "8": {"only_spin": 1.27}, "9": {"only_spin": 1.32}}, "3": {"6": {"only_spin": 0.958}, "7": {"only_spin": 1.02}, "8": {"only_spin": 1.079}, "9": {"only_spin": 1.1320000000000001}, "12": {"only_spin": 1.24}}}, "Sn": {"2": {"6": {"only_spin": 1.15}}, "4": {"4": {"only_spin": 0.55}, "5": {"only_spin": 0.62}, "6": {"only_spin": 0.69}, "7": {"only_spin": 0.75}, "8": {"only_spin": 0.81}}}, "Sr": {"2": {"6": {"only_spin": 1.18}, "7": {"only_spin": 1.21}, "8": {"only_spin": 1.26}, "9": {"only_spin": 1.31}, "10": {"only_spin": 1.36}, "12": {"only_spin": 1.44}}}, "Ta": {"3": {"6": {"only_spin": 0.72}}, "4": {"6": {"only_spin": 0.68}}, "5": {"6": {"only_spin": 0.64}, "7": {"only_spin": 0.69}, "8": {"only_spin": 0.74}}}, "Tb": {"3": {"6": {"only_spin": 0.9229999999999999}, "7": {"only_spin": 0.98}, "8": {"only_spin": 1.04}, "9": {"only_spin": 1.095}}, "4": {"6": {"only_spin": 0.76}, "8": {"only_spin": 0.88}}}, "Tc": {"4": {"6": {"only_spin": 0.645}}, "5": {"6": {"only_spin": 0.6}}, "7": {"4": {"only_spin": 0.37}, "6": {"only_spin": 0.56}}}, "Te": {"4": {"3": {"only_spin": 0.52}, "4": {"only_spin": 0.66}, "6": {"only_spin": 0.97}}, "-2": {"6": {"only_spin": 2.21}}, "6": {"4": {"only_spin": 0.43}, "6": {"only_spin": 0.56}}}, "Th": {"4": {"6": {"only_spin": 0.94}, "8": {"only_spin": 1.05}, "9": {"only_spin": 1.09}, "10": {"only_spin": 1.13}, "11": {"only_spin": 1.18}, "12": {"only_spin": 1.21}}}, "Ti": {"2": {"6": {"only_spin": 0.86}}, "3": {"6": {"only_spin": 0.67}}, "4": {"4": {"only_spin": 0.42}, "5": {"only_spin": 0.51}, "6": {"only_spin": 0.605}, "8": {"only_spin": 0.74}}}, "Tl": {"1": {"6": {"only_spin": 1.5}, "8": {"only_spin": 1.59}, "12": {"only_spin": 1.7}}, "3": {"4": {"only_spin": 0.75}, "6": {"only_spin": 0.885}, "8": {"only_spin": 0.98}}}, "Tm": {"2": {"6": {"only_spin": 1.03}, "7": {"only_spin": 1.09}}, "3": {"6": {"only_spin": 0.88}, "8": {"only_spin": 0.9940000000000001}, "9": {"only_spin": 1.052}}}, "U": {"3": {"6": {"only_spin": 1.025}}, "4": {"6": {"only_spin": 0.89}, "7": {"only_spin": 0.95}, "8": {"only_spin": 1.0}, "9": {"only_spin": 1.05}, "12": {"only_spin": 1.17}}, "5": {"6": {"only_spin": 0.76}, "7": {"only_spin": 0.84}}, "6": {"2": {"only_spin": 0.45}, "4": {"only_spin": 0.52}, "6": {"only_spin": 0.73}, "7": {"only_spin": 0.81}, "8": {"only_spin": 0.86}}}, "V": {"2": {"6": {"only_spin": 0.79}}, "3": {"6": {"only_spin": 0.64}}, "4": {"5": {"only_spin": 0.53}, "6": {"only_spin": 0.58}, "8": {"only_spin": 0.72}}, "5": {"4": {"only_spin": 0.355}, "5": {"only_spin": 0.46}, "6": {"only_spin": 0.54}}}, "W": {"4": {"6": {"only_spin": 0.66}}, "5": {"6": {"only_spin": 0.62}}, "6": {"4": {"only_spin": 0.42}, "5": {"only_spin": 0.51}, "6": {"only_spin": 0.6}}}, "Xe": {"8": {"4": {"only_spin": 0.4}, "6": {"only_spin": 0.48}}}, "Y": {"3": {"6": {"only_spin": 0.9}, "7": {"only_spin": 0.96}, "8": {"only_spin": 1.0190000000000001}, "9": {"only_spin": 1.075}}}, "Yb": {"2": {"6": {"only_spin": 1.02}, "7": {"only_spin": 1.08}, "8": {"only_spin": 1.14}}, "3": {"6": {"only_spin": 0.868}, "7": {"only_spin": 0.925}, "8": {"only_spin": 0.985}, "9": {"only_spin": 1.042}}}, "Zn": {"2": {"4": {"only_spin": 0.6}, "5": {"only_spin": 0.68}, "6": {"only_spin": 0.74}, "8": {"only_spin": 0.9}}}, "Zr": {"4": {"4": {"only_spin": 0.59}, "5": {"only_spin": 0.66}, "6": {"only_spin": 0.72}, "7": {"only_spin": 0.78}, "8": {"only_spin": 0.84}, "9": {"only_spin": 0.89}}}, "Nh": {"1": {"6": {"only_spin": 1.46}}}, "Ha": {"1": {"6": {"only_spin": 2.16}}}, "Ma": {"1": {"6": {"only_spin": 2.17}}}, "Hy": {"1": {"6": {"only_spin": 2.17}}}, "Az": {"1": {"6": {"only_spin": 2.5}}}, "Fa": {"1": {"6": {"only_spin": 2.53}}}, "Im": {"1": {"6": {"only_spin": 2.58}}}, "Dm": {"1": {"6": {"only_spin": 2.72}}}, "Ea": {"1": {"6": {"only_spin": 2.74}}}, "Gu": {"1": {"6": {"only_spin": 2.78}}}, "Tn": {"1": {"6": {"only_spin": 2.92}}}, "Fo": {"-1": {"6": {"only_spin": 1.36}}}}
\ No newline at end of file
perovskites_tolerance_factor/TableS1.csv 0 → 100644
View file @ 1a629640
This diff is collapsed.
perovskites_tolerance_factor/electronegativities.csv 0 → 100644
View file @ 1a629640
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
perovskites_tolerance_factor/make_radii_dict.py 0 → 100644
View file @ 1a629640
import numpy as np
import pandas as pd
import json
df = pd.read_csv('./perovskites_tolerance_factor/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
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