1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
|
from typing import List, Optional
from pymatgen.core.structure import Structure
from pydantic import BaseModel, Field
class SurfaceEntry(BaseModel):
"""
Surface energies, miller indicies, ...
"""
miller_index: Optional[List[int]] = Field(
None,
description="Miller index of surface.",
)
surface_energy_EV_PER_ANG2: Optional[float] = Field(
None,
description="Surface energy in eV/Ų.",
)
surface_energy: Optional[float] = Field(
None,
description="Surface energy in J/m².",
)
is_reconstructed: Optional[bool] = Field(
None,
description="Whether it is a reconstructed surface.",
)
structure: Optional[str] = Field(
None,
description="CIF of slab structure.",
)
work_function: Optional[float] = Field(
None,
description="Work function in eV.",
)
efermi: Optional[float] = Field(
None,
description="Fermi energy in eV.",
)
area_fraction: Optional[float] = Field(
None,
description="Area fraction.",
)
has_wulff: Optional[bool] = Field(
None,
description="Whether the surface has wulff entry.",
)
class SurfacePropDoc(BaseModel):
"""
Model for a document containing surface properties data
"""
surfaces: Optional[List[SurfaceEntry]] = Field(
None,
description="List of individual surface data.",
)
weighted_surface_energy_EV_PER_ANG2: Optional[float] = Field(
None,
description="Weighted surface energy in eV/Ų",
)
weighted_surface_energy: Optional[float] = Field(
None,
description="Weighted surface energy in J/m²",
)
surface_anisotropy: Optional[float] = Field(
None,
description="Surface energy anisotropy.",
)
pretty_formula: Optional[str] = Field(
None,
description="Reduced Formula of the material.",
)
shape_factor: Optional[float] = Field(
None,
description="Shape factor.",
)
weighted_work_function: Optional[float] = Field(
None,
description="Weighted work function in eV.",
)
has_reconstructed: Optional[bool] = Field(
None,
description="Whether the entry has any reconstructed surfaces.",
)
material_id: Optional[str] = Field(
None,
description="The Materials Project ID of the material. This comes in the form: mp-******.",
)
structure: Optional[Structure] = Field(
None,
description="The conventional crystal structure of the material.",
)
|
