Delete references/OMat24Compatibility.yaml
Browse files
references/OMat24Compatibility.yaml
DELETED
|
@@ -1,80 +0,0 @@
|
|
| 1 |
-
Name: OMat24-
|
| 2 |
-
Corrections:
|
| 3 |
-
# Energy corrections in eV/atom
|
| 4 |
-
GGAUMixingCorrections:
|
| 5 |
-
# Composition-based corrections applied to transition metal oxides
|
| 6 |
-
# and fluorides to make GGA and GGA+U energies compatible
|
| 7 |
-
# when compat_type = "Advanced" (default)
|
| 8 |
-
O:
|
| 9 |
-
V: -1.813
|
| 10 |
-
Cr: -2.037
|
| 11 |
-
Mn: -1.701
|
| 12 |
-
Fe: -2.428
|
| 13 |
-
Co: -2.151
|
| 14 |
-
Ni: -2.58
|
| 15 |
-
W: -4.445
|
| 16 |
-
Mo: -2.972
|
| 17 |
-
F:
|
| 18 |
-
V: -1.813
|
| 19 |
-
Cr: -2.037
|
| 20 |
-
Mn: -1.701
|
| 21 |
-
Fe: -2.428
|
| 22 |
-
Co: -2.151
|
| 23 |
-
Ni: -2.58
|
| 24 |
-
W: -4.445
|
| 25 |
-
Mo: -2.972
|
| 26 |
-
CompositionCorrections:
|
| 27 |
-
# Composition-based corrections applied to any compound containing
|
| 28 |
-
# these species as anions
|
| 29 |
-
oxide: -0.657
|
| 30 |
-
peroxide: -0.433
|
| 31 |
-
superoxide: -0.152
|
| 32 |
-
S: -0.487
|
| 33 |
-
F: -0.436
|
| 34 |
-
Cl: -0.6
|
| 35 |
-
Br: -0.317
|
| 36 |
-
I: -0.194
|
| 37 |
-
N: -0.303
|
| 38 |
-
Se: -0.474
|
| 39 |
-
Si: 0.028
|
| 40 |
-
Sb: -0.194
|
| 41 |
-
Te: -0.418
|
| 42 |
-
H: -0.173
|
| 43 |
-
ozonide: 0
|
| 44 |
-
Uncertainties:
|
| 45 |
-
# Uncertainties corresponding to each energy correction (eV/atom)
|
| 46 |
-
GGAUMixingCorrections:
|
| 47 |
-
O:
|
| 48 |
-
V: 0.0064
|
| 49 |
-
Cr: 0.0108
|
| 50 |
-
Mn: 0.0053
|
| 51 |
-
Fe: 0.0101
|
| 52 |
-
Co: 0.006
|
| 53 |
-
Ni: 0.0107
|
| 54 |
-
W: 0.0253
|
| 55 |
-
Mo: 0.0089
|
| 56 |
-
F:
|
| 57 |
-
V: 0.0064
|
| 58 |
-
Cr: 0.0108
|
| 59 |
-
Mn: 0.0053
|
| 60 |
-
Fe: 0.0101
|
| 61 |
-
Co: 0.006
|
| 62 |
-
Ni: 0.0107
|
| 63 |
-
W: 0.0253
|
| 64 |
-
Mo: 0.0089
|
| 65 |
-
CompositionCorrections:
|
| 66 |
-
oxide: 0.002
|
| 67 |
-
peroxide: 0.0172
|
| 68 |
-
superoxide: 0.0075
|
| 69 |
-
S: 0.0093
|
| 70 |
-
F: 0.0026
|
| 71 |
-
Cl: 0.0018
|
| 72 |
-
Br: 0.0026
|
| 73 |
-
I: 0.0055
|
| 74 |
-
N: 0.0093
|
| 75 |
-
Se: 0.0341
|
| 76 |
-
Si: 0.0165
|
| 77 |
-
Sb: 0.0089
|
| 78 |
-
Te: 0.0262
|
| 79 |
-
H: 0.0013
|
| 80 |
-
ozonide: 0
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|