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nomad-lab
analytics-perovskites-tolerance-factor
Commits
1a629640
Commit
1a629640
authored
Jun 02, 2020
by
Luigi
Browse files
Create module perovskites_tolerance_factor
parent
c1a811d1
Changes
10
Expand all
Hide whitespace changes
Inline
Side-by-side
data/perovskite_tolerance_factor/data_perovskite.csv
→
data/perovskite
s
_tolerance_factor/data_perovskite.csv
View file @
1a629640
File moved
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
This diff is collapsed.
Click to expand it.
This diff is collapsed.
Click to expand it.
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
:
...
...
Shannon_Effective_Ionic_Radii.csv
→
perovskites_tolerance_factor/
Shannon_Effective_Ionic_Radii.csv
View file @
1a629640
File moved
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.
Click to expand it.
perovskites_tolerance_factor/__init__.py
0 → 100644
View file @
1a629640
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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