mat3ra-esse 2025.7.15.post0__py3-none-any.whl → 2025.7.29.post0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Potentially problematic release.
This version of mat3ra-esse might be problematic. Click here for more details.
- mat3ra/esse/data/examples.py +1 -1
- mat3ra/esse/data/schemas.py +1 -1
- mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py +6 -6
- mat3ra/esse/models/core/abstract/vector_2d.py +13 -0
- mat3ra/esse/models/core/primitive/array_of_2_numbers.py +13 -0
- mat3ra/esse/models/core/reusable/energy.py +2 -2
- mat3ra/esse/models/element.py +6 -6
- mat3ra/esse/models/material/__init__.py +14 -14
- mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/__init__.py +3 -0
- mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +6039 -0
- mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +6043 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +2116 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/base_configuration.py +1561 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +6039 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +2888 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +2892 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/__init__.py +3 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py +544 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +1099 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +1099 -0
- mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +556 -0
- mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +14 -14
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +1582 -0
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +1148 -0
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +78 -94
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +1147 -0
- mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell_with_gap.py +1151 -0
- mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/__init__.py +3 -0
- mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +1232 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.py +16 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +527 -2
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +676 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +555 -0
- mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_site.py +1576 -0
- mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/vacancy.py +22 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/__init__.py +3 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_base.py +541 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +545 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +708 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +541 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +14 -14
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +4 -4
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +4 -4
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +4 -4
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +18 -18
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +1561 -0
- mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py +74 -77
- mat3ra/esse/models/materials_category_components/operations/core/combinations/enums.py +13 -0
- mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py +9 -981
- mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +3 -947
- mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +538 -0
- mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
- mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
- mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
- mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
- mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
- mat3ra/esse/models/properties_directory/structural/basis/__init__.py +2 -2
- mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
- mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/METADATA +1 -1
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/RECORD +85 -44
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/WHEEL +0 -0
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/licenses/LICENSE.md +0 -0
- {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.7.29.post0.dist-info}/top_level.txt +0 -0
|
@@ -5,529 +5,9 @@
|
|
|
5
5
|
from __future__ import annotations
|
|
6
6
|
|
|
7
7
|
from enum import Enum
|
|
8
|
-
from typing import
|
|
8
|
+
from typing import List
|
|
9
9
|
|
|
10
|
-
from pydantic import BaseModel, Field
|
|
11
|
-
|
|
12
|
-
|
|
13
|
-
class Value(Enum):
|
|
14
|
-
H = "H"
|
|
15
|
-
He = "He"
|
|
16
|
-
Li = "Li"
|
|
17
|
-
Be = "Be"
|
|
18
|
-
B = "B"
|
|
19
|
-
C = "C"
|
|
20
|
-
N = "N"
|
|
21
|
-
O = "O"
|
|
22
|
-
F = "F"
|
|
23
|
-
Ne = "Ne"
|
|
24
|
-
Na = "Na"
|
|
25
|
-
Mg = "Mg"
|
|
26
|
-
Al = "Al"
|
|
27
|
-
Si = "Si"
|
|
28
|
-
P = "P"
|
|
29
|
-
S = "S"
|
|
30
|
-
Cl = "Cl"
|
|
31
|
-
Ar = "Ar"
|
|
32
|
-
K = "K"
|
|
33
|
-
Ca = "Ca"
|
|
34
|
-
Sc = "Sc"
|
|
35
|
-
Ti = "Ti"
|
|
36
|
-
V = "V"
|
|
37
|
-
Cr = "Cr"
|
|
38
|
-
Mn = "Mn"
|
|
39
|
-
Fe = "Fe"
|
|
40
|
-
Co = "Co"
|
|
41
|
-
Ni = "Ni"
|
|
42
|
-
Cu = "Cu"
|
|
43
|
-
Zn = "Zn"
|
|
44
|
-
Ga = "Ga"
|
|
45
|
-
Ge = "Ge"
|
|
46
|
-
As = "As"
|
|
47
|
-
Se = "Se"
|
|
48
|
-
Br = "Br"
|
|
49
|
-
Kr = "Kr"
|
|
50
|
-
Rb = "Rb"
|
|
51
|
-
Sr = "Sr"
|
|
52
|
-
Y = "Y"
|
|
53
|
-
Zr = "Zr"
|
|
54
|
-
Nb = "Nb"
|
|
55
|
-
Mo = "Mo"
|
|
56
|
-
Tc = "Tc"
|
|
57
|
-
Ru = "Ru"
|
|
58
|
-
Rh = "Rh"
|
|
59
|
-
Pd = "Pd"
|
|
60
|
-
Ag = "Ag"
|
|
61
|
-
Cd = "Cd"
|
|
62
|
-
In = "In"
|
|
63
|
-
Sn = "Sn"
|
|
64
|
-
Sb = "Sb"
|
|
65
|
-
Te = "Te"
|
|
66
|
-
I = "I"
|
|
67
|
-
Xe = "Xe"
|
|
68
|
-
Cs = "Cs"
|
|
69
|
-
Ba = "Ba"
|
|
70
|
-
La = "La"
|
|
71
|
-
Ce = "Ce"
|
|
72
|
-
Pr = "Pr"
|
|
73
|
-
Nd = "Nd"
|
|
74
|
-
Pm = "Pm"
|
|
75
|
-
Sm = "Sm"
|
|
76
|
-
Eu = "Eu"
|
|
77
|
-
Gd = "Gd"
|
|
78
|
-
Tb = "Tb"
|
|
79
|
-
Dy = "Dy"
|
|
80
|
-
Ho = "Ho"
|
|
81
|
-
Er = "Er"
|
|
82
|
-
Tm = "Tm"
|
|
83
|
-
Yb = "Yb"
|
|
84
|
-
Lu = "Lu"
|
|
85
|
-
Hf = "Hf"
|
|
86
|
-
Ta = "Ta"
|
|
87
|
-
W = "W"
|
|
88
|
-
Re = "Re"
|
|
89
|
-
Os = "Os"
|
|
90
|
-
Ir = "Ir"
|
|
91
|
-
Pt = "Pt"
|
|
92
|
-
Au = "Au"
|
|
93
|
-
Hg = "Hg"
|
|
94
|
-
Tl = "Tl"
|
|
95
|
-
Pb = "Pb"
|
|
96
|
-
Bi = "Bi"
|
|
97
|
-
Po = "Po"
|
|
98
|
-
At = "At"
|
|
99
|
-
Rn = "Rn"
|
|
100
|
-
Fr = "Fr"
|
|
101
|
-
Ra = "Ra"
|
|
102
|
-
Ac = "Ac"
|
|
103
|
-
Th = "Th"
|
|
104
|
-
Pa = "Pa"
|
|
105
|
-
U = "U"
|
|
106
|
-
Np = "Np"
|
|
107
|
-
Pu = "Pu"
|
|
108
|
-
Am = "Am"
|
|
109
|
-
Cm = "Cm"
|
|
110
|
-
Bk = "Bk"
|
|
111
|
-
Cf = "Cf"
|
|
112
|
-
Es = "Es"
|
|
113
|
-
Fm = "Fm"
|
|
114
|
-
Md = "Md"
|
|
115
|
-
No = "No"
|
|
116
|
-
Lr = "Lr"
|
|
117
|
-
Rf = "Rf"
|
|
118
|
-
Db = "Db"
|
|
119
|
-
Sg = "Sg"
|
|
120
|
-
Bh = "Bh"
|
|
121
|
-
Hs = "Hs"
|
|
122
|
-
Mt = "Mt"
|
|
123
|
-
Ds = "Ds"
|
|
124
|
-
Rg = "Rg"
|
|
125
|
-
Cn = "Cn"
|
|
126
|
-
Nh = "Nh"
|
|
127
|
-
Fl = "Fl"
|
|
128
|
-
Mc = "Mc"
|
|
129
|
-
Lv = "Lv"
|
|
130
|
-
Ts = "Ts"
|
|
131
|
-
Og = "Og"
|
|
132
|
-
|
|
133
|
-
|
|
134
|
-
class Value41(Enum):
|
|
135
|
-
X = "X"
|
|
136
|
-
Vac = "Vac"
|
|
137
|
-
|
|
138
|
-
|
|
139
|
-
class AtomicElementSchema(BaseModel):
|
|
140
|
-
value: Union[Value, Value41]
|
|
141
|
-
"""
|
|
142
|
-
All elements, including extra elements
|
|
143
|
-
"""
|
|
144
|
-
id: int
|
|
145
|
-
"""
|
|
146
|
-
integer id of this entry
|
|
147
|
-
"""
|
|
148
|
-
|
|
149
|
-
|
|
150
|
-
class AtomicCoordinateSchema(BaseModel):
|
|
151
|
-
value: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
|
|
152
|
-
"""
|
|
153
|
-
value of this entry
|
|
154
|
-
"""
|
|
155
|
-
id: int
|
|
156
|
-
"""
|
|
157
|
-
integer id of this entry
|
|
158
|
-
"""
|
|
159
|
-
|
|
160
|
-
|
|
161
|
-
class BasisUnitsEnum(Enum):
|
|
162
|
-
crystal = "crystal"
|
|
163
|
-
cartesian = "cartesian"
|
|
164
|
-
|
|
165
|
-
|
|
166
|
-
class AtomicLabelSchema(BaseModel):
|
|
167
|
-
value: Union[Union[int, str, float], conint(ge=1, le=9)]
|
|
168
|
-
"""
|
|
169
|
-
value of this entry
|
|
170
|
-
"""
|
|
171
|
-
id: int
|
|
172
|
-
"""
|
|
173
|
-
integer id of this entry
|
|
174
|
-
"""
|
|
175
|
-
|
|
176
|
-
|
|
177
|
-
class BasisSchema(BaseModel):
|
|
178
|
-
elements: List[AtomicElementSchema] = Field(..., title="atomic elements schema")
|
|
179
|
-
"""
|
|
180
|
-
atomic elements schema
|
|
181
|
-
"""
|
|
182
|
-
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
183
|
-
"""
|
|
184
|
-
atomic coordinates schema
|
|
185
|
-
"""
|
|
186
|
-
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
187
|
-
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
188
|
-
"""
|
|
189
|
-
atomic labels schema
|
|
190
|
-
"""
|
|
191
|
-
|
|
192
|
-
|
|
193
|
-
class LatticeVectorsUnitsEnum(Enum):
|
|
194
|
-
angstrom = "angstrom"
|
|
195
|
-
bohr = "bohr"
|
|
196
|
-
|
|
197
|
-
|
|
198
|
-
class LatticeVectorsSchema(BaseModel):
|
|
199
|
-
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
200
|
-
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
201
|
-
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
202
|
-
alat: Optional[float] = 1
|
|
203
|
-
"""
|
|
204
|
-
lattice parameter for fractional coordinates
|
|
205
|
-
"""
|
|
206
|
-
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
207
|
-
|
|
208
|
-
|
|
209
|
-
class LatticeTypeEnum(Enum):
|
|
210
|
-
CUB = "CUB"
|
|
211
|
-
BCC = "BCC"
|
|
212
|
-
FCC = "FCC"
|
|
213
|
-
TET = "TET"
|
|
214
|
-
MCL = "MCL"
|
|
215
|
-
ORC = "ORC"
|
|
216
|
-
ORCC = "ORCC"
|
|
217
|
-
ORCF = "ORCF"
|
|
218
|
-
ORCI = "ORCI"
|
|
219
|
-
HEX = "HEX"
|
|
220
|
-
BCT = "BCT"
|
|
221
|
-
TRI = "TRI"
|
|
222
|
-
MCLC = "MCLC"
|
|
223
|
-
RHL = "RHL"
|
|
224
|
-
|
|
225
|
-
|
|
226
|
-
class LatticeUnitsLengthEnum(Enum):
|
|
227
|
-
angstrom = "angstrom"
|
|
228
|
-
bohr = "bohr"
|
|
229
|
-
|
|
230
|
-
|
|
231
|
-
class LatticeUnitsAngleEnum(Enum):
|
|
232
|
-
degree = "degree"
|
|
233
|
-
radian = "radian"
|
|
234
|
-
|
|
235
|
-
|
|
236
|
-
class LatticeUnitsSchema(BaseModel):
|
|
237
|
-
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
238
|
-
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
239
|
-
|
|
240
|
-
|
|
241
|
-
class LatticeSchema(BaseModel):
|
|
242
|
-
a: float
|
|
243
|
-
"""
|
|
244
|
-
length of the first lattice vector
|
|
245
|
-
"""
|
|
246
|
-
b: float
|
|
247
|
-
"""
|
|
248
|
-
length of the second lattice vector
|
|
249
|
-
"""
|
|
250
|
-
c: float
|
|
251
|
-
"""
|
|
252
|
-
length of the third lattice vector
|
|
253
|
-
"""
|
|
254
|
-
alpha: float
|
|
255
|
-
"""
|
|
256
|
-
angle between first and second lattice vector
|
|
257
|
-
"""
|
|
258
|
-
beta: float
|
|
259
|
-
"""
|
|
260
|
-
angle between second and third lattice vector
|
|
261
|
-
"""
|
|
262
|
-
gamma: float
|
|
263
|
-
"""
|
|
264
|
-
angle between first and third lattice vector
|
|
265
|
-
"""
|
|
266
|
-
vectors: Optional[LatticeVectorsSchema] = Field(None, title="lattice vectors schema")
|
|
267
|
-
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
268
|
-
units: Optional[LatticeUnitsSchema] = Field(
|
|
269
|
-
default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
270
|
-
title="Lattice units schema",
|
|
271
|
-
)
|
|
272
|
-
|
|
273
|
-
|
|
274
|
-
class Name(Enum):
|
|
275
|
-
volume = "volume"
|
|
276
|
-
|
|
277
|
-
|
|
278
|
-
class Units(Enum):
|
|
279
|
-
angstrom_3 = "angstrom^3"
|
|
280
|
-
|
|
281
|
-
|
|
282
|
-
class VolumeSchema(BaseModel):
|
|
283
|
-
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
284
|
-
units: Optional[Units] = None
|
|
285
|
-
value: float
|
|
286
|
-
|
|
287
|
-
|
|
288
|
-
class Name166(Enum):
|
|
289
|
-
density = "density"
|
|
290
|
-
|
|
291
|
-
|
|
292
|
-
class Units84(Enum):
|
|
293
|
-
g_cm_3 = "g/cm^3"
|
|
294
|
-
|
|
295
|
-
|
|
296
|
-
class DensitySchema(BaseModel):
|
|
297
|
-
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
298
|
-
units: Optional[Units84] = None
|
|
299
|
-
value: float
|
|
300
|
-
|
|
301
|
-
|
|
302
|
-
class Units85(Enum):
|
|
303
|
-
angstrom = "angstrom"
|
|
304
|
-
|
|
305
|
-
|
|
306
|
-
class ScalarSchema(BaseModel):
|
|
307
|
-
units: Optional[Units85] = None
|
|
308
|
-
value: float
|
|
309
|
-
|
|
310
|
-
|
|
311
|
-
class Name167(Enum):
|
|
312
|
-
symmetry = "symmetry"
|
|
313
|
-
|
|
314
|
-
|
|
315
|
-
class SymmetrySchema(BaseModel):
|
|
316
|
-
pointGroupSymbol: Optional[str] = None
|
|
317
|
-
"""
|
|
318
|
-
point group symbol in Schoenflies notation
|
|
319
|
-
"""
|
|
320
|
-
spaceGroupSymbol: Optional[str] = None
|
|
321
|
-
"""
|
|
322
|
-
space group symbol in Hermann–Mauguin notation
|
|
323
|
-
"""
|
|
324
|
-
tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema")
|
|
325
|
-
"""
|
|
326
|
-
tolerance used for symmetry calculation
|
|
327
|
-
"""
|
|
328
|
-
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
329
|
-
|
|
330
|
-
|
|
331
|
-
class Name168(Enum):
|
|
332
|
-
elemental_ratio = "elemental_ratio"
|
|
333
|
-
|
|
334
|
-
|
|
335
|
-
class ElementalRatio(BaseModel):
|
|
336
|
-
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
337
|
-
value: confloat(ge=0.0, le=1.0)
|
|
338
|
-
element: Optional[str] = None
|
|
339
|
-
"""
|
|
340
|
-
the element this ratio is for
|
|
341
|
-
"""
|
|
342
|
-
|
|
343
|
-
|
|
344
|
-
class Name169(Enum):
|
|
345
|
-
p_norm = "p-norm"
|
|
346
|
-
|
|
347
|
-
|
|
348
|
-
class PNorm(BaseModel):
|
|
349
|
-
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
350
|
-
degree: Optional[int] = None
|
|
351
|
-
"""
|
|
352
|
-
degree of the dimensionality of the norm
|
|
353
|
-
"""
|
|
354
|
-
value: float
|
|
355
|
-
|
|
356
|
-
|
|
357
|
-
class Name170(Enum):
|
|
358
|
-
inchi = "inchi"
|
|
359
|
-
|
|
360
|
-
|
|
361
|
-
class InChIRepresentationSchema(BaseModel):
|
|
362
|
-
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
363
|
-
value: str
|
|
364
|
-
|
|
365
|
-
|
|
366
|
-
class Name171(Enum):
|
|
367
|
-
inchi_key = "inchi_key"
|
|
368
|
-
|
|
369
|
-
|
|
370
|
-
class InChIKeyRepresentationSchema(BaseModel):
|
|
371
|
-
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
372
|
-
value: str
|
|
373
|
-
|
|
374
|
-
|
|
375
|
-
class DerivedPropertiesSchema(
|
|
376
|
-
RootModel[
|
|
377
|
-
Union[
|
|
378
|
-
VolumeSchema,
|
|
379
|
-
DensitySchema,
|
|
380
|
-
SymmetrySchema,
|
|
381
|
-
ElementalRatio,
|
|
382
|
-
PNorm,
|
|
383
|
-
InChIRepresentationSchema,
|
|
384
|
-
InChIKeyRepresentationSchema,
|
|
385
|
-
]
|
|
386
|
-
]
|
|
387
|
-
):
|
|
388
|
-
root: Union[
|
|
389
|
-
VolumeSchema,
|
|
390
|
-
DensitySchema,
|
|
391
|
-
SymmetrySchema,
|
|
392
|
-
ElementalRatio,
|
|
393
|
-
PNorm,
|
|
394
|
-
InChIRepresentationSchema,
|
|
395
|
-
InChIKeyRepresentationSchema,
|
|
396
|
-
] = Field(..., discriminator="name")
|
|
397
|
-
|
|
398
|
-
|
|
399
|
-
class DatabaseSourceSchema(BaseModel):
|
|
400
|
-
id: Union[str, float]
|
|
401
|
-
"""
|
|
402
|
-
ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32
|
|
403
|
-
"""
|
|
404
|
-
source: str
|
|
405
|
-
"""
|
|
406
|
-
Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
|
|
407
|
-
"""
|
|
408
|
-
origin: bool
|
|
409
|
-
"""
|
|
410
|
-
Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).
|
|
411
|
-
"""
|
|
412
|
-
data: Optional[Dict[str, Any]] = None
|
|
413
|
-
"""
|
|
414
|
-
Original response from external source.
|
|
415
|
-
"""
|
|
416
|
-
doi: Optional[str] = None
|
|
417
|
-
"""
|
|
418
|
-
Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
|
|
419
|
-
"""
|
|
420
|
-
url: Optional[str] = None
|
|
421
|
-
"""
|
|
422
|
-
The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers
|
|
423
|
-
"""
|
|
424
|
-
|
|
425
|
-
|
|
426
|
-
class FileSourceSchema(BaseModel):
|
|
427
|
-
extension: Optional[str] = None
|
|
428
|
-
"""
|
|
429
|
-
file extension
|
|
430
|
-
"""
|
|
431
|
-
filename: str
|
|
432
|
-
"""
|
|
433
|
-
file name without extension
|
|
434
|
-
"""
|
|
435
|
-
text: str
|
|
436
|
-
"""
|
|
437
|
-
file content as raw text
|
|
438
|
-
"""
|
|
439
|
-
hash: str
|
|
440
|
-
"""
|
|
441
|
-
MD5 hash based on file content
|
|
442
|
-
"""
|
|
443
|
-
|
|
444
|
-
|
|
445
|
-
class Name172(Enum):
|
|
446
|
-
default = "default"
|
|
447
|
-
atomsTooClose = "atomsTooClose"
|
|
448
|
-
atomsOverlap = "atomsOverlap"
|
|
449
|
-
|
|
450
|
-
|
|
451
|
-
class Severity(Enum):
|
|
452
|
-
info = "info"
|
|
453
|
-
warning = "warning"
|
|
454
|
-
error = "error"
|
|
455
|
-
|
|
456
|
-
|
|
457
|
-
class MaterialConsistencyCheckSchema(BaseModel):
|
|
458
|
-
name: Name172
|
|
459
|
-
"""
|
|
460
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
461
|
-
"""
|
|
462
|
-
key: str
|
|
463
|
-
"""
|
|
464
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
465
|
-
"""
|
|
466
|
-
severity: Severity
|
|
467
|
-
"""
|
|
468
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
469
|
-
"""
|
|
470
|
-
message: str
|
|
471
|
-
"""
|
|
472
|
-
Message generated by the consistency check describing the problem.
|
|
473
|
-
"""
|
|
474
|
-
|
|
475
|
-
|
|
476
|
-
class CrystalSchema(BaseModel):
|
|
477
|
-
formula: Optional[str] = None
|
|
478
|
-
"""
|
|
479
|
-
reduced chemical formula
|
|
480
|
-
"""
|
|
481
|
-
unitCellFormula: Optional[str] = None
|
|
482
|
-
"""
|
|
483
|
-
chemical formula based on the number of atoms of each element in the supercell
|
|
484
|
-
"""
|
|
485
|
-
basis: BasisSchema = Field(..., title="basis schema")
|
|
486
|
-
lattice: LatticeSchema = Field(..., title="lattice schema")
|
|
487
|
-
derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema")
|
|
488
|
-
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
489
|
-
"""
|
|
490
|
-
information about a database source
|
|
491
|
-
"""
|
|
492
|
-
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
493
|
-
"""
|
|
494
|
-
file source with the information inside
|
|
495
|
-
"""
|
|
496
|
-
scaledHash: Optional[str] = None
|
|
497
|
-
"""
|
|
498
|
-
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
499
|
-
"""
|
|
500
|
-
icsdId: Optional[int] = None
|
|
501
|
-
"""
|
|
502
|
-
Corresponding ICSD id of the material
|
|
503
|
-
"""
|
|
504
|
-
isNonPeriodic: Optional[bool] = None
|
|
505
|
-
"""
|
|
506
|
-
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
507
|
-
"""
|
|
508
|
-
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None
|
|
509
|
-
field_id: Optional[str] = Field(None, alias="_id")
|
|
510
|
-
"""
|
|
511
|
-
entity identity
|
|
512
|
-
"""
|
|
513
|
-
slug: Optional[str] = None
|
|
514
|
-
"""
|
|
515
|
-
entity slug
|
|
516
|
-
"""
|
|
517
|
-
systemName: Optional[str] = None
|
|
518
|
-
schemaVersion: Optional[str] = "2022.8.16"
|
|
519
|
-
"""
|
|
520
|
-
entity's schema version. Used to distinct between different schemas.
|
|
521
|
-
"""
|
|
522
|
-
name: Optional[str] = None
|
|
523
|
-
"""
|
|
524
|
-
entity name
|
|
525
|
-
"""
|
|
526
|
-
isDefault: Optional[bool] = False
|
|
527
|
-
"""
|
|
528
|
-
Identifies that entity is defaultable
|
|
529
|
-
"""
|
|
530
|
-
metadata: Optional[Dict[str, Any]] = None
|
|
10
|
+
from pydantic import BaseModel, Field
|
|
531
11
|
|
|
532
12
|
|
|
533
13
|
class AxisEnum(Enum):
|
|
@@ -536,432 +16,8 @@ class AxisEnum(Enum):
|
|
|
536
16
|
z = "z"
|
|
537
17
|
|
|
538
18
|
|
|
539
|
-
class Value42(Enum):
|
|
540
|
-
H = "H"
|
|
541
|
-
He = "He"
|
|
542
|
-
Li = "Li"
|
|
543
|
-
Be = "Be"
|
|
544
|
-
B = "B"
|
|
545
|
-
C = "C"
|
|
546
|
-
N = "N"
|
|
547
|
-
O = "O"
|
|
548
|
-
F = "F"
|
|
549
|
-
Ne = "Ne"
|
|
550
|
-
Na = "Na"
|
|
551
|
-
Mg = "Mg"
|
|
552
|
-
Al = "Al"
|
|
553
|
-
Si = "Si"
|
|
554
|
-
P = "P"
|
|
555
|
-
S = "S"
|
|
556
|
-
Cl = "Cl"
|
|
557
|
-
Ar = "Ar"
|
|
558
|
-
K = "K"
|
|
559
|
-
Ca = "Ca"
|
|
560
|
-
Sc = "Sc"
|
|
561
|
-
Ti = "Ti"
|
|
562
|
-
V = "V"
|
|
563
|
-
Cr = "Cr"
|
|
564
|
-
Mn = "Mn"
|
|
565
|
-
Fe = "Fe"
|
|
566
|
-
Co = "Co"
|
|
567
|
-
Ni = "Ni"
|
|
568
|
-
Cu = "Cu"
|
|
569
|
-
Zn = "Zn"
|
|
570
|
-
Ga = "Ga"
|
|
571
|
-
Ge = "Ge"
|
|
572
|
-
As = "As"
|
|
573
|
-
Se = "Se"
|
|
574
|
-
Br = "Br"
|
|
575
|
-
Kr = "Kr"
|
|
576
|
-
Rb = "Rb"
|
|
577
|
-
Sr = "Sr"
|
|
578
|
-
Y = "Y"
|
|
579
|
-
Zr = "Zr"
|
|
580
|
-
Nb = "Nb"
|
|
581
|
-
Mo = "Mo"
|
|
582
|
-
Tc = "Tc"
|
|
583
|
-
Ru = "Ru"
|
|
584
|
-
Rh = "Rh"
|
|
585
|
-
Pd = "Pd"
|
|
586
|
-
Ag = "Ag"
|
|
587
|
-
Cd = "Cd"
|
|
588
|
-
In = "In"
|
|
589
|
-
Sn = "Sn"
|
|
590
|
-
Sb = "Sb"
|
|
591
|
-
Te = "Te"
|
|
592
|
-
I = "I"
|
|
593
|
-
Xe = "Xe"
|
|
594
|
-
Cs = "Cs"
|
|
595
|
-
Ba = "Ba"
|
|
596
|
-
La = "La"
|
|
597
|
-
Ce = "Ce"
|
|
598
|
-
Pr = "Pr"
|
|
599
|
-
Nd = "Nd"
|
|
600
|
-
Pm = "Pm"
|
|
601
|
-
Sm = "Sm"
|
|
602
|
-
Eu = "Eu"
|
|
603
|
-
Gd = "Gd"
|
|
604
|
-
Tb = "Tb"
|
|
605
|
-
Dy = "Dy"
|
|
606
|
-
Ho = "Ho"
|
|
607
|
-
Er = "Er"
|
|
608
|
-
Tm = "Tm"
|
|
609
|
-
Yb = "Yb"
|
|
610
|
-
Lu = "Lu"
|
|
611
|
-
Hf = "Hf"
|
|
612
|
-
Ta = "Ta"
|
|
613
|
-
W = "W"
|
|
614
|
-
Re = "Re"
|
|
615
|
-
Os = "Os"
|
|
616
|
-
Ir = "Ir"
|
|
617
|
-
Pt = "Pt"
|
|
618
|
-
Au = "Au"
|
|
619
|
-
Hg = "Hg"
|
|
620
|
-
Tl = "Tl"
|
|
621
|
-
Pb = "Pb"
|
|
622
|
-
Bi = "Bi"
|
|
623
|
-
Po = "Po"
|
|
624
|
-
At = "At"
|
|
625
|
-
Rn = "Rn"
|
|
626
|
-
Fr = "Fr"
|
|
627
|
-
Ra = "Ra"
|
|
628
|
-
Ac = "Ac"
|
|
629
|
-
Th = "Th"
|
|
630
|
-
Pa = "Pa"
|
|
631
|
-
U = "U"
|
|
632
|
-
Np = "Np"
|
|
633
|
-
Pu = "Pu"
|
|
634
|
-
Am = "Am"
|
|
635
|
-
Cm = "Cm"
|
|
636
|
-
Bk = "Bk"
|
|
637
|
-
Cf = "Cf"
|
|
638
|
-
Es = "Es"
|
|
639
|
-
Fm = "Fm"
|
|
640
|
-
Md = "Md"
|
|
641
|
-
No = "No"
|
|
642
|
-
Lr = "Lr"
|
|
643
|
-
Rf = "Rf"
|
|
644
|
-
Db = "Db"
|
|
645
|
-
Sg = "Sg"
|
|
646
|
-
Bh = "Bh"
|
|
647
|
-
Hs = "Hs"
|
|
648
|
-
Mt = "Mt"
|
|
649
|
-
Ds = "Ds"
|
|
650
|
-
Rg = "Rg"
|
|
651
|
-
Cn = "Cn"
|
|
652
|
-
Nh = "Nh"
|
|
653
|
-
Fl = "Fl"
|
|
654
|
-
Mc = "Mc"
|
|
655
|
-
Lv = "Lv"
|
|
656
|
-
Ts = "Ts"
|
|
657
|
-
Og = "Og"
|
|
658
|
-
|
|
659
|
-
|
|
660
|
-
class Value43(Enum):
|
|
661
|
-
X = "X"
|
|
662
|
-
Vac = "Vac"
|
|
663
|
-
|
|
664
|
-
|
|
665
|
-
class AtomicElementSchema17(BaseModel):
|
|
666
|
-
value: Union[Value42, Value43]
|
|
667
|
-
"""
|
|
668
|
-
All elements, including extra elements
|
|
669
|
-
"""
|
|
670
|
-
id: int
|
|
671
|
-
"""
|
|
672
|
-
integer id of this entry
|
|
673
|
-
"""
|
|
674
|
-
|
|
675
|
-
|
|
676
|
-
class BasisSchema15(BaseModel):
|
|
677
|
-
elements: List[AtomicElementSchema17] = Field(..., title="atomic elements schema")
|
|
678
|
-
"""
|
|
679
|
-
atomic elements schema
|
|
680
|
-
"""
|
|
681
|
-
coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
|
|
682
|
-
"""
|
|
683
|
-
atomic coordinates schema
|
|
684
|
-
"""
|
|
685
|
-
units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
|
|
686
|
-
labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
|
|
687
|
-
"""
|
|
688
|
-
atomic labels schema
|
|
689
|
-
"""
|
|
690
|
-
|
|
691
|
-
|
|
692
|
-
class LatticeVectorsSchema15(BaseModel):
|
|
693
|
-
a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
694
|
-
b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
695
|
-
c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
|
|
696
|
-
alat: Optional[float] = 1
|
|
697
|
-
"""
|
|
698
|
-
lattice parameter for fractional coordinates
|
|
699
|
-
"""
|
|
700
|
-
units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
|
|
701
|
-
|
|
702
|
-
|
|
703
|
-
class LatticeUnitsSchema16(BaseModel):
|
|
704
|
-
length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
|
|
705
|
-
angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
|
|
706
|
-
|
|
707
|
-
|
|
708
|
-
class LatticeSchema15(BaseModel):
|
|
709
|
-
a: float
|
|
710
|
-
"""
|
|
711
|
-
length of the first lattice vector
|
|
712
|
-
"""
|
|
713
|
-
b: float
|
|
714
|
-
"""
|
|
715
|
-
length of the second lattice vector
|
|
716
|
-
"""
|
|
717
|
-
c: float
|
|
718
|
-
"""
|
|
719
|
-
length of the third lattice vector
|
|
720
|
-
"""
|
|
721
|
-
alpha: float
|
|
722
|
-
"""
|
|
723
|
-
angle between first and second lattice vector
|
|
724
|
-
"""
|
|
725
|
-
beta: float
|
|
726
|
-
"""
|
|
727
|
-
angle between second and third lattice vector
|
|
728
|
-
"""
|
|
729
|
-
gamma: float
|
|
730
|
-
"""
|
|
731
|
-
angle between first and third lattice vector
|
|
732
|
-
"""
|
|
733
|
-
vectors: Optional[LatticeVectorsSchema15] = Field(None, title="lattice vectors schema")
|
|
734
|
-
type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
|
|
735
|
-
units: Optional[LatticeUnitsSchema16] = Field(
|
|
736
|
-
default_factory=lambda: LatticeUnitsSchema16.model_validate({"length": "angstrom", "angle": "degree"}),
|
|
737
|
-
title="Lattice units schema",
|
|
738
|
-
)
|
|
739
|
-
|
|
740
|
-
|
|
741
|
-
class Name173(Enum):
|
|
742
|
-
volume = "volume"
|
|
743
|
-
|
|
744
|
-
|
|
745
|
-
class Units86(Enum):
|
|
746
|
-
angstrom_3 = "angstrom^3"
|
|
747
|
-
|
|
748
|
-
|
|
749
|
-
class VolumeSchema15(BaseModel):
|
|
750
|
-
name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
|
|
751
|
-
units: Optional[Units86] = None
|
|
752
|
-
value: float
|
|
753
|
-
|
|
754
|
-
|
|
755
|
-
class Name174(Enum):
|
|
756
|
-
density = "density"
|
|
757
|
-
|
|
758
|
-
|
|
759
|
-
class Units87(Enum):
|
|
760
|
-
g_cm_3 = "g/cm^3"
|
|
761
|
-
|
|
762
|
-
|
|
763
|
-
class DensitySchema16(BaseModel):
|
|
764
|
-
name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
|
|
765
|
-
units: Optional[Units87] = None
|
|
766
|
-
value: float
|
|
767
|
-
|
|
768
|
-
|
|
769
|
-
class Units88(Enum):
|
|
770
|
-
angstrom = "angstrom"
|
|
771
|
-
|
|
772
|
-
|
|
773
|
-
class ScalarSchema17(BaseModel):
|
|
774
|
-
units: Optional[Units88] = None
|
|
775
|
-
value: float
|
|
776
|
-
|
|
777
|
-
|
|
778
|
-
class Name175(Enum):
|
|
779
|
-
symmetry = "symmetry"
|
|
780
|
-
|
|
781
|
-
|
|
782
|
-
class SymmetrySchema15(BaseModel):
|
|
783
|
-
pointGroupSymbol: Optional[str] = None
|
|
784
|
-
"""
|
|
785
|
-
point group symbol in Schoenflies notation
|
|
786
|
-
"""
|
|
787
|
-
spaceGroupSymbol: Optional[str] = None
|
|
788
|
-
"""
|
|
789
|
-
space group symbol in Hermann–Mauguin notation
|
|
790
|
-
"""
|
|
791
|
-
tolerance: Optional[ScalarSchema17] = Field(None, title="scalar schema")
|
|
792
|
-
"""
|
|
793
|
-
tolerance used for symmetry calculation
|
|
794
|
-
"""
|
|
795
|
-
name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
|
|
796
|
-
|
|
797
|
-
|
|
798
|
-
class Name176(Enum):
|
|
799
|
-
elemental_ratio = "elemental_ratio"
|
|
800
|
-
|
|
801
|
-
|
|
802
|
-
class ElementalRatio16(BaseModel):
|
|
803
|
-
name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
|
|
804
|
-
value: confloat(ge=0.0, le=1.0)
|
|
805
|
-
element: Optional[str] = None
|
|
806
|
-
"""
|
|
807
|
-
the element this ratio is for
|
|
808
|
-
"""
|
|
809
|
-
|
|
810
|
-
|
|
811
|
-
class Name177(Enum):
|
|
812
|
-
p_norm = "p-norm"
|
|
813
|
-
|
|
814
|
-
|
|
815
|
-
class PNorm16(BaseModel):
|
|
816
|
-
name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
|
|
817
|
-
degree: Optional[int] = None
|
|
818
|
-
"""
|
|
819
|
-
degree of the dimensionality of the norm
|
|
820
|
-
"""
|
|
821
|
-
value: float
|
|
822
|
-
|
|
823
|
-
|
|
824
|
-
class Name178(Enum):
|
|
825
|
-
inchi = "inchi"
|
|
826
|
-
|
|
827
|
-
|
|
828
|
-
class InChIRepresentationSchema16(BaseModel):
|
|
829
|
-
name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
|
|
830
|
-
value: str
|
|
831
|
-
|
|
832
|
-
|
|
833
|
-
class Name179(Enum):
|
|
834
|
-
inchi_key = "inchi_key"
|
|
835
|
-
|
|
836
|
-
|
|
837
|
-
class InChIKeyRepresentationSchema16(BaseModel):
|
|
838
|
-
name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
|
|
839
|
-
value: str
|
|
840
|
-
|
|
841
|
-
|
|
842
|
-
class DerivedPropertiesSchema16(
|
|
843
|
-
RootModel[
|
|
844
|
-
Union[
|
|
845
|
-
VolumeSchema15,
|
|
846
|
-
DensitySchema16,
|
|
847
|
-
SymmetrySchema15,
|
|
848
|
-
ElementalRatio16,
|
|
849
|
-
PNorm16,
|
|
850
|
-
InChIRepresentationSchema16,
|
|
851
|
-
InChIKeyRepresentationSchema16,
|
|
852
|
-
]
|
|
853
|
-
]
|
|
854
|
-
):
|
|
855
|
-
root: Union[
|
|
856
|
-
VolumeSchema15,
|
|
857
|
-
DensitySchema16,
|
|
858
|
-
SymmetrySchema15,
|
|
859
|
-
ElementalRatio16,
|
|
860
|
-
PNorm16,
|
|
861
|
-
InChIRepresentationSchema16,
|
|
862
|
-
InChIKeyRepresentationSchema16,
|
|
863
|
-
] = Field(..., discriminator="name")
|
|
864
|
-
|
|
865
|
-
|
|
866
|
-
class Name180(Enum):
|
|
867
|
-
default = "default"
|
|
868
|
-
atomsTooClose = "atomsTooClose"
|
|
869
|
-
atomsOverlap = "atomsOverlap"
|
|
870
|
-
|
|
871
|
-
|
|
872
|
-
class MaterialConsistencyCheckSchema15(BaseModel):
|
|
873
|
-
name: Name180
|
|
874
|
-
"""
|
|
875
|
-
Name of the consistency check that is performed, which is listed in an enum.
|
|
876
|
-
"""
|
|
877
|
-
key: str
|
|
878
|
-
"""
|
|
879
|
-
Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
|
|
880
|
-
"""
|
|
881
|
-
severity: Severity
|
|
882
|
-
"""
|
|
883
|
-
Severity level of the problem, which is used in UI to differentiate.
|
|
884
|
-
"""
|
|
885
|
-
message: str
|
|
886
|
-
"""
|
|
887
|
-
Message generated by the consistency check describing the problem.
|
|
888
|
-
"""
|
|
889
|
-
|
|
890
|
-
|
|
891
|
-
class CrystalSchema12(BaseModel):
|
|
892
|
-
formula: Optional[str] = None
|
|
893
|
-
"""
|
|
894
|
-
reduced chemical formula
|
|
895
|
-
"""
|
|
896
|
-
unitCellFormula: Optional[str] = None
|
|
897
|
-
"""
|
|
898
|
-
chemical formula based on the number of atoms of each element in the supercell
|
|
899
|
-
"""
|
|
900
|
-
basis: BasisSchema15 = Field(..., title="basis schema")
|
|
901
|
-
lattice: LatticeSchema15 = Field(..., title="lattice schema")
|
|
902
|
-
derivedProperties: Optional[List[DerivedPropertiesSchema16]] = Field(None, title="derived properties schema")
|
|
903
|
-
external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
|
|
904
|
-
"""
|
|
905
|
-
information about a database source
|
|
906
|
-
"""
|
|
907
|
-
src: Optional[FileSourceSchema] = Field(None, title="file source schema")
|
|
908
|
-
"""
|
|
909
|
-
file source with the information inside
|
|
910
|
-
"""
|
|
911
|
-
scaledHash: Optional[str] = None
|
|
912
|
-
"""
|
|
913
|
-
Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
|
|
914
|
-
"""
|
|
915
|
-
icsdId: Optional[int] = None
|
|
916
|
-
"""
|
|
917
|
-
Corresponding ICSD id of the material
|
|
918
|
-
"""
|
|
919
|
-
isNonPeriodic: Optional[bool] = None
|
|
920
|
-
"""
|
|
921
|
-
Whether to work in the finite molecular picture (usually with atomic orbital basis)
|
|
922
|
-
"""
|
|
923
|
-
consistencyChecks: Optional[List[MaterialConsistencyCheckSchema15]] = None
|
|
924
|
-
field_id: Optional[str] = Field(None, alias="_id")
|
|
925
|
-
"""
|
|
926
|
-
entity identity
|
|
927
|
-
"""
|
|
928
|
-
slug: Optional[str] = None
|
|
929
|
-
"""
|
|
930
|
-
entity slug
|
|
931
|
-
"""
|
|
932
|
-
systemName: Optional[str] = None
|
|
933
|
-
schemaVersion: Optional[str] = "2022.8.16"
|
|
934
|
-
"""
|
|
935
|
-
entity's schema version. Used to distinct between different schemas.
|
|
936
|
-
"""
|
|
937
|
-
name: Optional[str] = None
|
|
938
|
-
"""
|
|
939
|
-
entity name
|
|
940
|
-
"""
|
|
941
|
-
isDefault: Optional[bool] = False
|
|
942
|
-
"""
|
|
943
|
-
Identifies that entity is defaultable
|
|
944
|
-
"""
|
|
945
|
-
metadata: Optional[Dict[str, Any]] = None
|
|
946
|
-
|
|
947
|
-
|
|
948
|
-
class VacuumConfigurationSchema(BaseModel):
|
|
949
|
-
direction: AxisEnum = Field(..., title="Axis Enum")
|
|
950
|
-
"""
|
|
951
|
-
Enum for axis types
|
|
952
|
-
"""
|
|
953
|
-
size: Optional[confloat(ge=0.0)] = 10
|
|
954
|
-
"""
|
|
955
|
-
Size of the vacuum slab in angstroms
|
|
956
|
-
"""
|
|
957
|
-
crystal: CrystalSchema12 = Field(..., title="Crystal Schema")
|
|
958
|
-
"""
|
|
959
|
-
A crystal structure, referencing the base material schema
|
|
960
|
-
"""
|
|
961
|
-
|
|
962
|
-
|
|
963
19
|
class StackSchema(BaseModel):
|
|
964
|
-
stack_components: List
|
|
20
|
+
stack_components: List
|
|
965
21
|
direction: AxisEnum = Field(..., title="Axis Enum")
|
|
966
22
|
"""
|
|
967
23
|
Enum for axis types
|