mat3ra-esse 2025.7.15.post0__py3-none-any.whl → 2025.8.6.post0__py3-none-any.whl

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  1. mat3ra/esse/data/examples.py +1 -1
  2. mat3ra/esse/data/schemas.py +1 -1
  3. mat3ra/esse/models/apse/file/applications/espresso/7.2/pw_x.py +6 -6
  4. mat3ra/esse/models/core/abstract/vector_2d.py +13 -0
  5. mat3ra/esse/models/core/primitive/array_of_2_numbers.py +13 -0
  6. mat3ra/esse/models/core/reusable/energy.py +2 -2
  7. mat3ra/esse/models/element.py +6 -6
  8. mat3ra/esse/models/material/__init__.py +14 -14
  9. mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/__init__.py +3 -0
  10. mat3ra/esse/models/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.py +4269 -0
  11. mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/__init__.py +3 -0
  12. mat3ra/esse/models/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.py +4273 -0
  13. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/__init__.py +3 -0
  14. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/__init__.py +3 -0
  15. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/adatom/configuration.py +2132 -0
  16. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/base_configuration.py +1561 -0
  17. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/__init__.py +3 -0
  18. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.py +4269 -0
  19. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/__init__.py +3 -0
  20. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/island/configuration.py +2908 -0
  21. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/__init__.py +3 -0
  22. mat3ra/esse/models/materials_category/defective_structures/two_dimensional/terrace/configuration.py +2912 -0
  23. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/__init__.py +3 -0
  24. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.py +544 -0
  25. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.py +1099 -0
  26. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.py +1099 -0
  27. mat3ra/esse/models/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.py +556 -0
  28. mat3ra/esse/models/materials_category/pristine_structures/three_dimensional/ideal_crystal.py +14 -14
  29. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanoribbon.py +1598 -0
  30. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/nanotape.py +1160 -0
  31. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab.py +88 -92
  32. mat3ra/esse/models/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.py +1159 -0
  33. mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/__init__.py +3 -0
  34. mat3ra/esse/models/materials_category/processed_structures/two_dimensional/passivation/configuration.py +1232 -0
  35. mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/__init__.py +3 -0
  36. mat3ra/esse/models/materials_category_components/entities/auxiliary/one_dimensional/miller_indices_2d.py +16 -0
  37. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.py +527 -2
  38. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.py +676 -0
  39. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_region.py +555 -0
  40. mat3ra/esse/models/materials_category_components/entities/auxiliary/zero_dimensional/void_site.py +1576 -0
  41. mat3ra/esse/models/materials_category_components/entities/core/three_dimensional/crystal.py +14 -14
  42. mat3ra/esse/models/materials_category_components/entities/core/two_dimensional/vacuum.py +14 -14
  43. mat3ra/esse/models/materials_category_components/entities/core/zero_dimensional/vacancy.py +22 -0
  44. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/__init__.py +3 -0
  45. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_base.py +541 -0
  46. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.py +545 -0
  47. mat3ra/esse/models/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.py +708 -0
  48. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.py +541 -0
  49. mat3ra/esse/models/materials_category_components/entities/reusable/{repetitions.py → three_dimensional/repetitions.py} +1 -1
  50. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.py +14 -14
  51. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/strained_uniform.py +14 -14
  52. mat3ra/esse/models/materials_category_components/entities/reusable/three_dimensional/supercell.py +14 -14
  53. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers.py +4 -4
  54. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.py +4 -4
  55. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.py +4 -4
  56. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.py +18 -18
  57. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.py +1577 -0
  58. mat3ra/esse/models/materials_category_components/entities/reusable/two_dimensional/slab_unit_cell.py +74 -77
  59. mat3ra/esse/models/materials_category_components/operations/core/combinations/enums.py +13 -0
  60. mat3ra/esse/models/materials_category_components/operations/core/combinations/merge.py +9 -981
  61. mat3ra/esse/models/materials_category_components/operations/core/combinations/stack.py +8 -940
  62. mat3ra/esse/models/materials_category_components/operations/core/modifications/perturb.py +538 -0
  63. mat3ra/esse/models/properties_directory/derived_properties.py +11 -11
  64. mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +2 -2
  65. mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +2 -2
  66. mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +2 -2
  67. mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +50 -50
  68. mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +2 -2
  69. mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +2 -2
  70. mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +2 -2
  71. mat3ra/esse/models/properties_directory/scalar/formation_energy.py +2 -2
  72. mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +2 -2
  73. mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +2 -2
  74. mat3ra/esse/models/properties_directory/scalar/surface_energy.py +2 -2
  75. mat3ra/esse/models/properties_directory/scalar/total_energy.py +2 -2
  76. mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +2 -2
  77. mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +2 -2
  78. mat3ra/esse/models/properties_directory/structural/basis/__init__.py +2 -2
  79. mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +4 -4
  80. mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +2 -2
  81. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/METADATA +1 -1
  82. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/RECORD +85 -45
  83. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/WHEEL +0 -0
  84. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/licenses/LICENSE.md +0 -0
  85. {mat3ra_esse-2025.7.15.post0.dist-info → mat3ra_esse-2025.8.6.post0.dist-info}/top_level.txt +0 -0
@@ -0,0 +1,4269 @@
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+ # generated by datamodel-codegen:
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+ # filename: materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json
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+ # version: 0.28.5
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+
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+ from __future__ import annotations
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+
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+ from enum import Enum
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+ from typing import Any, Dict, List, Literal, Optional, Union
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+
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+ from pydantic import BaseModel, Field, RootModel, confloat, conint, constr
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+
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+
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+ class ChemicalElements(Enum):
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+ H = "H"
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+ He = "He"
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+ Li = "Li"
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+ Be = "Be"
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+ B = "B"
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+ C = "C"
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+ N = "N"
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+ O = "O"
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+ F = "F"
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+ Ne = "Ne"
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+ Na = "Na"
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+ Mg = "Mg"
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+ Al = "Al"
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+ Si = "Si"
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+ P = "P"
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+ S = "S"
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+ Cl = "Cl"
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+ Ar = "Ar"
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+ K = "K"
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+ Ca = "Ca"
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+ Sc = "Sc"
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+ Ti = "Ti"
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+ V = "V"
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+ Cr = "Cr"
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+ Mn = "Mn"
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+ Fe = "Fe"
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+ Co = "Co"
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+ Ni = "Ni"
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+ Cu = "Cu"
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+ Zn = "Zn"
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+ Ga = "Ga"
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+ Ge = "Ge"
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+ As = "As"
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+ Se = "Se"
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+ Br = "Br"
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+ Kr = "Kr"
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+ Rb = "Rb"
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+ Sr = "Sr"
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+ Y = "Y"
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+ Zr = "Zr"
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+ Nb = "Nb"
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+ Mo = "Mo"
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+ Tc = "Tc"
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+ Ru = "Ru"
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+ Rh = "Rh"
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+ Pd = "Pd"
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+ Ag = "Ag"
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+ Cd = "Cd"
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+ In = "In"
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+ Sn = "Sn"
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+ Sb = "Sb"
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+ Te = "Te"
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+ I = "I"
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+ Xe = "Xe"
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+ Cs = "Cs"
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+ Ba = "Ba"
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+ La = "La"
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+ Ce = "Ce"
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+ Pr = "Pr"
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+ Nd = "Nd"
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+ Pm = "Pm"
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+ Sm = "Sm"
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+ Eu = "Eu"
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+ Gd = "Gd"
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+ Tb = "Tb"
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+ Dy = "Dy"
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+ Ho = "Ho"
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+ Er = "Er"
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+ Tm = "Tm"
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+ Yb = "Yb"
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+ Lu = "Lu"
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+ Hf = "Hf"
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+ Ta = "Ta"
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+ W = "W"
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+ Re = "Re"
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+ Os = "Os"
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+ Ir = "Ir"
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+ Pt = "Pt"
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+ Au = "Au"
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+ Hg = "Hg"
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+ Tl = "Tl"
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+ Pb = "Pb"
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+ Bi = "Bi"
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+ Po = "Po"
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+ At = "At"
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+ Rn = "Rn"
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+ Fr = "Fr"
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+ Ra = "Ra"
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+ Ac = "Ac"
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+ Th = "Th"
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+ Pa = "Pa"
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+ U = "U"
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+ Np = "Np"
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+ Pu = "Pu"
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+ Am = "Am"
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+ Cm = "Cm"
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+ Bk = "Bk"
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+ Cf = "Cf"
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+ Es = "Es"
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+ Fm = "Fm"
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+ Md = "Md"
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+ No = "No"
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+ Lr = "Lr"
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+ Rf = "Rf"
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+ Db = "Db"
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+ Sg = "Sg"
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+ Bh = "Bh"
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+ Hs = "Hs"
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+ Mt = "Mt"
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+ Ds = "Ds"
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+ Rg = "Rg"
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+ Cn = "Cn"
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+ Nh = "Nh"
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+ Fl = "Fl"
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+ Mc = "Mc"
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+ Lv = "Lv"
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+ Ts = "Ts"
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+ Og = "Og"
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+
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+
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+ class TerminationSchema(BaseModel):
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+ chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
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+ ..., title="Chemical Elements"
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+ )
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+ """
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+ Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
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+ """
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+ space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
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+ """
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+ Space group symmetry designation for the termination
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+ """
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+
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+
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+ class Value(Enum):
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+ H = "H"
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+ He = "He"
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+ Li = "Li"
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+ Be = "Be"
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+ B = "B"
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+ C = "C"
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+ N = "N"
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+ O = "O"
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+ F = "F"
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+ Ne = "Ne"
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+ Na = "Na"
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+ Mg = "Mg"
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+ Al = "Al"
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+ Si = "Si"
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+ P = "P"
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+ S = "S"
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+ Cl = "Cl"
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+ Ar = "Ar"
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+ K = "K"
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+ Ca = "Ca"
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+ Sc = "Sc"
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+ Ti = "Ti"
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+ V = "V"
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+ Cr = "Cr"
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+ Mn = "Mn"
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+ Fe = "Fe"
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+ Co = "Co"
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+ Ni = "Ni"
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+ Cu = "Cu"
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+ Zn = "Zn"
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+ Ga = "Ga"
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+ Ge = "Ge"
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+ As = "As"
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+ Se = "Se"
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+ Br = "Br"
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+ Kr = "Kr"
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+ Rb = "Rb"
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+ Sr = "Sr"
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+ Y = "Y"
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+ Zr = "Zr"
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+ Nb = "Nb"
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+ Mo = "Mo"
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+ Tc = "Tc"
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+ Ru = "Ru"
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+ Rh = "Rh"
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+ Pd = "Pd"
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+ Ag = "Ag"
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+ Cd = "Cd"
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+ In = "In"
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+ Sn = "Sn"
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+ Sb = "Sb"
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+ Te = "Te"
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+ I = "I"
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+ Xe = "Xe"
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+ Cs = "Cs"
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+ Ba = "Ba"
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+ La = "La"
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+ Ce = "Ce"
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+ Pr = "Pr"
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+ Nd = "Nd"
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+ Pm = "Pm"
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+ Sm = "Sm"
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+ Eu = "Eu"
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+ Gd = "Gd"
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+ Tb = "Tb"
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+ Dy = "Dy"
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+ Ho = "Ho"
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+ Er = "Er"
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+ Tm = "Tm"
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+ Yb = "Yb"
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+ Lu = "Lu"
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+ Hf = "Hf"
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+ Ta = "Ta"
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+ W = "W"
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+ Re = "Re"
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+ Os = "Os"
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+ Ir = "Ir"
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+ Pt = "Pt"
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+ Au = "Au"
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+ Hg = "Hg"
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+ Tl = "Tl"
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+ Pb = "Pb"
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+ Bi = "Bi"
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+ Po = "Po"
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+ At = "At"
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+ Rn = "Rn"
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+ Fr = "Fr"
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+ Ra = "Ra"
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+ Ac = "Ac"
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+ Th = "Th"
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+ Pa = "Pa"
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+ U = "U"
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+ Np = "Np"
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+ Pu = "Pu"
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+ Am = "Am"
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+ Cm = "Cm"
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+ Bk = "Bk"
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+ Cf = "Cf"
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+ Es = "Es"
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+ Fm = "Fm"
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+ Md = "Md"
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+ No = "No"
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+ Lr = "Lr"
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+ Rf = "Rf"
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+ Db = "Db"
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+ Sg = "Sg"
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+ Bh = "Bh"
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+ Hs = "Hs"
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+ Mt = "Mt"
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+ Ds = "Ds"
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+ Rg = "Rg"
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+ Cn = "Cn"
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+ Nh = "Nh"
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+ Fl = "Fl"
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+ Mc = "Mc"
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+ Lv = "Lv"
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+ Ts = "Ts"
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+ Og = "Og"
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+
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+
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+ class Value85(Enum):
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+ X = "X"
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+ Vac = "Vac"
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+
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+
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+ class AtomicElementSchema(BaseModel):
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+ value: Union[Value, Value85]
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+ """
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+ All elements, including extra elements
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+ """
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+ id: int
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+ """
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+ integer id of this entry
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+ """
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+
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+
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+ class AtomicCoordinateSchema(BaseModel):
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+ value: List[float] = Field(..., max_length=3, min_length=3, title="coordinate 3d schema")
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+ """
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+ value of this entry
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+ """
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+ id: int
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+ """
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+ integer id of this entry
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+ """
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+
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+
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+ class BasisUnitsEnum(Enum):
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+ crystal = "crystal"
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+ cartesian = "cartesian"
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+
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+
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+ class AtomicLabelSchema(BaseModel):
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+ value: Union[Union[int, str, float], conint(ge=1, le=9)]
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+ """
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+ value of this entry
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+ """
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+ id: int
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+ """
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+ integer id of this entry
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+ """
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+
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+
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+ class BasisSchema(BaseModel):
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+ elements: List[AtomicElementSchema] = Field(..., title="atomic elements schema")
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+ """
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+ atomic elements schema
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+ """
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+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
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+ """
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+ atomic coordinates schema
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+ """
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+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
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+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
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+ """
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+ atomic labels schema
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+ """
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+
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+
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+ class LatticeVectorsUnitsEnum(Enum):
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+ angstrom = "angstrom"
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+ bohr = "bohr"
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+
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+
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+ class LatticeVectorsSchema(BaseModel):
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+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
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+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
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+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
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+ alat: Optional[float] = 1
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+ """
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+ lattice parameter for fractional coordinates
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+ """
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+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
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+
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+
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+ class LatticeTypeEnum(Enum):
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+ CUB = "CUB"
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+ BCC = "BCC"
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+ FCC = "FCC"
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+ TET = "TET"
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+ MCL = "MCL"
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+ ORC = "ORC"
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+ ORCC = "ORCC"
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+ ORCF = "ORCF"
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+ ORCI = "ORCI"
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+ HEX = "HEX"
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+ BCT = "BCT"
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+ TRI = "TRI"
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+ MCLC = "MCLC"
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+ RHL = "RHL"
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+
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+
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+ class LatticeUnitsLengthEnum(Enum):
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+ angstrom = "angstrom"
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+ bohr = "bohr"
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+
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+
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+ class LatticeUnitsAngleEnum(Enum):
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+ degree = "degree"
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+ radian = "radian"
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+
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+
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+ class LatticeUnitsSchema(BaseModel):
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+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
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+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
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+
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+
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+ class LatticeSchema(BaseModel):
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+ a: float
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+ """
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+ length of the first lattice vector
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+ """
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+ b: float
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+ """
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+ length of the second lattice vector
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+ """
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+ c: float
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+ """
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+ length of the third lattice vector
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+ """
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+ alpha: float
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+ """
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+ angle between first and second lattice vector
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+ """
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+ beta: float
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+ """
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+ angle between second and third lattice vector
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+ """
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+ gamma: float
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+ """
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+ angle between first and third lattice vector
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+ """
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+ vectors: Optional[LatticeVectorsSchema] = Field(None, title="lattice vectors schema")
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+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
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+ units: Optional[LatticeUnitsSchema] = Field(
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+ default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
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+ title="Lattice units schema",
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+ )
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+
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+
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+ class Name(Enum):
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+ volume = "volume"
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+
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+
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+ class Units(Enum):
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+ angstrom_3 = "angstrom^3"
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+
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+
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+ class VolumeSchema(BaseModel):
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+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
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+ units: Optional[Units] = None
419
+ value: float
420
+
421
+
422
+ class Name312(Enum):
423
+ density = "density"
424
+
425
+
426
+ class Units124(Enum):
427
+ g_cm_3 = "g/cm^3"
428
+
429
+
430
+ class DensitySchema(BaseModel):
431
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
432
+ units: Optional[Units124] = None
433
+ value: float
434
+
435
+
436
+ class Units125(Enum):
437
+ angstrom = "angstrom"
438
+
439
+
440
+ class ScalarSchema(BaseModel):
441
+ units: Optional[Units125] = None
442
+ value: float
443
+
444
+
445
+ class Name313(Enum):
446
+ symmetry = "symmetry"
447
+
448
+
449
+ class SymmetrySchema(BaseModel):
450
+ pointGroupSymbol: Optional[str] = None
451
+ """
452
+ point group symbol in Schoenflies notation
453
+ """
454
+ spaceGroupSymbol: Optional[str] = None
455
+ """
456
+ space group symbol in Hermann–Mauguin notation
457
+ """
458
+ tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema")
459
+ """
460
+ tolerance used for symmetry calculation
461
+ """
462
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
463
+
464
+
465
+ class Name314(Enum):
466
+ elemental_ratio = "elemental_ratio"
467
+
468
+
469
+ class ElementalRatio(BaseModel):
470
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
471
+ value: confloat(ge=0.0, le=1.0)
472
+ element: Optional[str] = None
473
+ """
474
+ the element this ratio is for
475
+ """
476
+
477
+
478
+ class Name315(Enum):
479
+ p_norm = "p-norm"
480
+
481
+
482
+ class PNorm(BaseModel):
483
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
484
+ degree: Optional[int] = None
485
+ """
486
+ degree of the dimensionality of the norm
487
+ """
488
+ value: float
489
+
490
+
491
+ class Name316(Enum):
492
+ inchi = "inchi"
493
+
494
+
495
+ class InChIRepresentationSchema(BaseModel):
496
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
497
+ value: str
498
+
499
+
500
+ class Name317(Enum):
501
+ inchi_key = "inchi_key"
502
+
503
+
504
+ class InChIKeyRepresentationSchema(BaseModel):
505
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
506
+ value: str
507
+
508
+
509
+ class DerivedPropertiesSchema(
510
+ RootModel[
511
+ Union[
512
+ VolumeSchema,
513
+ DensitySchema,
514
+ SymmetrySchema,
515
+ ElementalRatio,
516
+ PNorm,
517
+ InChIRepresentationSchema,
518
+ InChIKeyRepresentationSchema,
519
+ ]
520
+ ]
521
+ ):
522
+ root: Union[
523
+ VolumeSchema,
524
+ DensitySchema,
525
+ SymmetrySchema,
526
+ ElementalRatio,
527
+ PNorm,
528
+ InChIRepresentationSchema,
529
+ InChIKeyRepresentationSchema,
530
+ ] = Field(..., discriminator="name")
531
+
532
+
533
+ class DatabaseSourceSchema(BaseModel):
534
+ id: Union[str, float]
535
+ """
536
+ 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
537
+ """
538
+ source: str
539
+ """
540
+ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
541
+ """
542
+ origin: bool
543
+ """
544
+ 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).
545
+ """
546
+ data: Optional[Dict[str, Any]] = None
547
+ """
548
+ Original response from external source.
549
+ """
550
+ doi: Optional[str] = None
551
+ """
552
+ Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
553
+ """
554
+ url: Optional[str] = None
555
+ """
556
+ 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
557
+ """
558
+
559
+
560
+ class FileSourceSchema(BaseModel):
561
+ extension: Optional[str] = None
562
+ """
563
+ file extension
564
+ """
565
+ filename: str
566
+ """
567
+ file name without extension
568
+ """
569
+ text: str
570
+ """
571
+ file content as raw text
572
+ """
573
+ hash: str
574
+ """
575
+ MD5 hash based on file content
576
+ """
577
+
578
+
579
+ class Name318(Enum):
580
+ default = "default"
581
+ atomsTooClose = "atomsTooClose"
582
+ atomsOverlap = "atomsOverlap"
583
+
584
+
585
+ class Severity(Enum):
586
+ info = "info"
587
+ warning = "warning"
588
+ error = "error"
589
+
590
+
591
+ class MaterialConsistencyCheckSchema(BaseModel):
592
+ name: Name318
593
+ """
594
+ Name of the consistency check that is performed, which is listed in an enum.
595
+ """
596
+ key: str
597
+ """
598
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
599
+ """
600
+ severity: Severity
601
+ """
602
+ Severity level of the problem, which is used in UI to differentiate.
603
+ """
604
+ message: str
605
+ """
606
+ Message generated by the consistency check describing the problem.
607
+ """
608
+
609
+
610
+ class CrystalSchema(BaseModel):
611
+ formula: Optional[str] = None
612
+ """
613
+ reduced chemical formula
614
+ """
615
+ unitCellFormula: Optional[str] = None
616
+ """
617
+ chemical formula based on the number of atoms of each element in the supercell
618
+ """
619
+ basis: BasisSchema = Field(..., title="basis schema")
620
+ lattice: LatticeSchema = Field(..., title="lattice schema")
621
+ derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema")
622
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
623
+ """
624
+ information about a database source
625
+ """
626
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
627
+ """
628
+ file source with the information inside
629
+ """
630
+ scaledHash: Optional[str] = None
631
+ """
632
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
633
+ """
634
+ icsdId: Optional[int] = None
635
+ """
636
+ Corresponding ICSD id of the material
637
+ """
638
+ isNonPeriodic: Optional[bool] = None
639
+ """
640
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
641
+ """
642
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None
643
+ field_id: Optional[str] = Field(None, alias="_id")
644
+ """
645
+ entity identity
646
+ """
647
+ slug: Optional[str] = None
648
+ """
649
+ entity slug
650
+ """
651
+ systemName: Optional[str] = None
652
+ schemaVersion: Optional[str] = "2022.8.16"
653
+ """
654
+ entity's schema version. Used to distinct between different schemas.
655
+ """
656
+ name: Optional[str] = None
657
+ """
658
+ entity name
659
+ """
660
+ isDefault: Optional[bool] = False
661
+ """
662
+ Identifies that entity is defaultable
663
+ """
664
+ metadata: Optional[Dict[str, Any]] = None
665
+
666
+
667
+ class AtomicLayersUniqueRepeatedSchema(BaseModel):
668
+ termination_top: TerminationSchema = Field(..., title="Termination Schema")
669
+ """
670
+ Defines a specific termination of a slab
671
+ """
672
+ number_of_repetitions: conint(ge=1)
673
+ """
674
+ Number of repetitions of the unique atomic layers
675
+ """
676
+ miller_indices: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
677
+ """
678
+ Miller indices [h, k, l] defining crystallographic planes
679
+ """
680
+ crystal: CrystalSchema = Field(..., title="Crystal Schema")
681
+ """
682
+ A crystal structure, referencing the base material schema
683
+ """
684
+ use_conventional_cell: Optional[bool] = True
685
+ """
686
+ Use the conventional cell for the crystal structure
687
+ """
688
+
689
+
690
+ class AxisEnum(Enum):
691
+ x = "x"
692
+ y = "y"
693
+ z = "z"
694
+
695
+
696
+ class Value86(Enum):
697
+ H = "H"
698
+ He = "He"
699
+ Li = "Li"
700
+ Be = "Be"
701
+ B = "B"
702
+ C = "C"
703
+ N = "N"
704
+ O = "O"
705
+ F = "F"
706
+ Ne = "Ne"
707
+ Na = "Na"
708
+ Mg = "Mg"
709
+ Al = "Al"
710
+ Si = "Si"
711
+ P = "P"
712
+ S = "S"
713
+ Cl = "Cl"
714
+ Ar = "Ar"
715
+ K = "K"
716
+ Ca = "Ca"
717
+ Sc = "Sc"
718
+ Ti = "Ti"
719
+ V = "V"
720
+ Cr = "Cr"
721
+ Mn = "Mn"
722
+ Fe = "Fe"
723
+ Co = "Co"
724
+ Ni = "Ni"
725
+ Cu = "Cu"
726
+ Zn = "Zn"
727
+ Ga = "Ga"
728
+ Ge = "Ge"
729
+ As = "As"
730
+ Se = "Se"
731
+ Br = "Br"
732
+ Kr = "Kr"
733
+ Rb = "Rb"
734
+ Sr = "Sr"
735
+ Y = "Y"
736
+ Zr = "Zr"
737
+ Nb = "Nb"
738
+ Mo = "Mo"
739
+ Tc = "Tc"
740
+ Ru = "Ru"
741
+ Rh = "Rh"
742
+ Pd = "Pd"
743
+ Ag = "Ag"
744
+ Cd = "Cd"
745
+ In = "In"
746
+ Sn = "Sn"
747
+ Sb = "Sb"
748
+ Te = "Te"
749
+ I = "I"
750
+ Xe = "Xe"
751
+ Cs = "Cs"
752
+ Ba = "Ba"
753
+ La = "La"
754
+ Ce = "Ce"
755
+ Pr = "Pr"
756
+ Nd = "Nd"
757
+ Pm = "Pm"
758
+ Sm = "Sm"
759
+ Eu = "Eu"
760
+ Gd = "Gd"
761
+ Tb = "Tb"
762
+ Dy = "Dy"
763
+ Ho = "Ho"
764
+ Er = "Er"
765
+ Tm = "Tm"
766
+ Yb = "Yb"
767
+ Lu = "Lu"
768
+ Hf = "Hf"
769
+ Ta = "Ta"
770
+ W = "W"
771
+ Re = "Re"
772
+ Os = "Os"
773
+ Ir = "Ir"
774
+ Pt = "Pt"
775
+ Au = "Au"
776
+ Hg = "Hg"
777
+ Tl = "Tl"
778
+ Pb = "Pb"
779
+ Bi = "Bi"
780
+ Po = "Po"
781
+ At = "At"
782
+ Rn = "Rn"
783
+ Fr = "Fr"
784
+ Ra = "Ra"
785
+ Ac = "Ac"
786
+ Th = "Th"
787
+ Pa = "Pa"
788
+ U = "U"
789
+ Np = "Np"
790
+ Pu = "Pu"
791
+ Am = "Am"
792
+ Cm = "Cm"
793
+ Bk = "Bk"
794
+ Cf = "Cf"
795
+ Es = "Es"
796
+ Fm = "Fm"
797
+ Md = "Md"
798
+ No = "No"
799
+ Lr = "Lr"
800
+ Rf = "Rf"
801
+ Db = "Db"
802
+ Sg = "Sg"
803
+ Bh = "Bh"
804
+ Hs = "Hs"
805
+ Mt = "Mt"
806
+ Ds = "Ds"
807
+ Rg = "Rg"
808
+ Cn = "Cn"
809
+ Nh = "Nh"
810
+ Fl = "Fl"
811
+ Mc = "Mc"
812
+ Lv = "Lv"
813
+ Ts = "Ts"
814
+ Og = "Og"
815
+
816
+
817
+ class Value87(Enum):
818
+ X = "X"
819
+ Vac = "Vac"
820
+
821
+
822
+ class AtomicElementSchema42(BaseModel):
823
+ value: Union[Value86, Value87]
824
+ """
825
+ All elements, including extra elements
826
+ """
827
+ id: int
828
+ """
829
+ integer id of this entry
830
+ """
831
+
832
+
833
+ class BasisSchema40(BaseModel):
834
+ elements: List[AtomicElementSchema42] = Field(..., title="atomic elements schema")
835
+ """
836
+ atomic elements schema
837
+ """
838
+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
839
+ """
840
+ atomic coordinates schema
841
+ """
842
+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
843
+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
844
+ """
845
+ atomic labels schema
846
+ """
847
+
848
+
849
+ class LatticeVectorsSchema39(BaseModel):
850
+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
851
+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
852
+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
853
+ alat: Optional[float] = 1
854
+ """
855
+ lattice parameter for fractional coordinates
856
+ """
857
+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
858
+
859
+
860
+ class LatticeUnitsSchema39(BaseModel):
861
+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
862
+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
863
+
864
+
865
+ class LatticeSchema39(BaseModel):
866
+ a: float
867
+ """
868
+ length of the first lattice vector
869
+ """
870
+ b: float
871
+ """
872
+ length of the second lattice vector
873
+ """
874
+ c: float
875
+ """
876
+ length of the third lattice vector
877
+ """
878
+ alpha: float
879
+ """
880
+ angle between first and second lattice vector
881
+ """
882
+ beta: float
883
+ """
884
+ angle between second and third lattice vector
885
+ """
886
+ gamma: float
887
+ """
888
+ angle between first and third lattice vector
889
+ """
890
+ vectors: Optional[LatticeVectorsSchema39] = Field(None, title="lattice vectors schema")
891
+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
892
+ units: Optional[LatticeUnitsSchema39] = Field(
893
+ default_factory=lambda: LatticeUnitsSchema39.model_validate({"length": "angstrom", "angle": "degree"}),
894
+ title="Lattice units schema",
895
+ )
896
+
897
+
898
+ class Name319(Enum):
899
+ volume = "volume"
900
+
901
+
902
+ class Units126(Enum):
903
+ angstrom_3 = "angstrom^3"
904
+
905
+
906
+ class VolumeSchema39(BaseModel):
907
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
908
+ units: Optional[Units126] = None
909
+ value: float
910
+
911
+
912
+ class Name320(Enum):
913
+ density = "density"
914
+
915
+
916
+ class Units127(Enum):
917
+ g_cm_3 = "g/cm^3"
918
+
919
+
920
+ class DensitySchema39(BaseModel):
921
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
922
+ units: Optional[Units127] = None
923
+ value: float
924
+
925
+
926
+ class Units128(Enum):
927
+ angstrom = "angstrom"
928
+
929
+
930
+ class ScalarSchema40(BaseModel):
931
+ units: Optional[Units128] = None
932
+ value: float
933
+
934
+
935
+ class Name321(Enum):
936
+ symmetry = "symmetry"
937
+
938
+
939
+ class SymmetrySchema39(BaseModel):
940
+ pointGroupSymbol: Optional[str] = None
941
+ """
942
+ point group symbol in Schoenflies notation
943
+ """
944
+ spaceGroupSymbol: Optional[str] = None
945
+ """
946
+ space group symbol in Hermann–Mauguin notation
947
+ """
948
+ tolerance: Optional[ScalarSchema40] = Field(None, title="scalar schema")
949
+ """
950
+ tolerance used for symmetry calculation
951
+ """
952
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
953
+
954
+
955
+ class Name322(Enum):
956
+ elemental_ratio = "elemental_ratio"
957
+
958
+
959
+ class ElementalRatio39(BaseModel):
960
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
961
+ value: confloat(ge=0.0, le=1.0)
962
+ element: Optional[str] = None
963
+ """
964
+ the element this ratio is for
965
+ """
966
+
967
+
968
+ class Name323(Enum):
969
+ p_norm = "p-norm"
970
+
971
+
972
+ class PNorm39(BaseModel):
973
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
974
+ degree: Optional[int] = None
975
+ """
976
+ degree of the dimensionality of the norm
977
+ """
978
+ value: float
979
+
980
+
981
+ class Name324(Enum):
982
+ inchi = "inchi"
983
+
984
+
985
+ class InChIRepresentationSchema39(BaseModel):
986
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
987
+ value: str
988
+
989
+
990
+ class Name325(Enum):
991
+ inchi_key = "inchi_key"
992
+
993
+
994
+ class InChIKeyRepresentationSchema39(BaseModel):
995
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
996
+ value: str
997
+
998
+
999
+ class DerivedPropertiesSchema39(
1000
+ RootModel[
1001
+ Union[
1002
+ VolumeSchema39,
1003
+ DensitySchema39,
1004
+ SymmetrySchema39,
1005
+ ElementalRatio39,
1006
+ PNorm39,
1007
+ InChIRepresentationSchema39,
1008
+ InChIKeyRepresentationSchema39,
1009
+ ]
1010
+ ]
1011
+ ):
1012
+ root: Union[
1013
+ VolumeSchema39,
1014
+ DensitySchema39,
1015
+ SymmetrySchema39,
1016
+ ElementalRatio39,
1017
+ PNorm39,
1018
+ InChIRepresentationSchema39,
1019
+ InChIKeyRepresentationSchema39,
1020
+ ] = Field(..., discriminator="name")
1021
+
1022
+
1023
+ class Name326(Enum):
1024
+ default = "default"
1025
+ atomsTooClose = "atomsTooClose"
1026
+ atomsOverlap = "atomsOverlap"
1027
+
1028
+
1029
+ class MaterialConsistencyCheckSchema39(BaseModel):
1030
+ name: Name326
1031
+ """
1032
+ Name of the consistency check that is performed, which is listed in an enum.
1033
+ """
1034
+ key: str
1035
+ """
1036
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
1037
+ """
1038
+ severity: Severity
1039
+ """
1040
+ Severity level of the problem, which is used in UI to differentiate.
1041
+ """
1042
+ message: str
1043
+ """
1044
+ Message generated by the consistency check describing the problem.
1045
+ """
1046
+
1047
+
1048
+ class CrystalSchema39(BaseModel):
1049
+ formula: Optional[str] = None
1050
+ """
1051
+ reduced chemical formula
1052
+ """
1053
+ unitCellFormula: Optional[str] = None
1054
+ """
1055
+ chemical formula based on the number of atoms of each element in the supercell
1056
+ """
1057
+ basis: BasisSchema40 = Field(..., title="basis schema")
1058
+ lattice: LatticeSchema39 = Field(..., title="lattice schema")
1059
+ derivedProperties: Optional[List[DerivedPropertiesSchema39]] = Field(None, title="derived properties schema")
1060
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
1061
+ """
1062
+ information about a database source
1063
+ """
1064
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
1065
+ """
1066
+ file source with the information inside
1067
+ """
1068
+ scaledHash: Optional[str] = None
1069
+ """
1070
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
1071
+ """
1072
+ icsdId: Optional[int] = None
1073
+ """
1074
+ Corresponding ICSD id of the material
1075
+ """
1076
+ isNonPeriodic: Optional[bool] = None
1077
+ """
1078
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
1079
+ """
1080
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema39]] = None
1081
+ field_id: Optional[str] = Field(None, alias="_id")
1082
+ """
1083
+ entity identity
1084
+ """
1085
+ slug: Optional[str] = None
1086
+ """
1087
+ entity slug
1088
+ """
1089
+ systemName: Optional[str] = None
1090
+ schemaVersion: Optional[str] = "2022.8.16"
1091
+ """
1092
+ entity's schema version. Used to distinct between different schemas.
1093
+ """
1094
+ name: Optional[str] = None
1095
+ """
1096
+ entity name
1097
+ """
1098
+ isDefault: Optional[bool] = False
1099
+ """
1100
+ Identifies that entity is defaultable
1101
+ """
1102
+ metadata: Optional[Dict[str, Any]] = None
1103
+
1104
+
1105
+ class VacuumConfigurationSchema(BaseModel):
1106
+ direction: AxisEnum = Field(..., title="Axis Enum")
1107
+ """
1108
+ Enum for axis types
1109
+ """
1110
+ size: Optional[confloat(ge=0.0)] = 10
1111
+ """
1112
+ Size of the vacuum slab in angstroms
1113
+ """
1114
+ crystal: CrystalSchema39 = Field(..., title="Crystal Schema")
1115
+ """
1116
+ A crystal structure, referencing the base material schema
1117
+ """
1118
+
1119
+
1120
+ class ObjectWithId(BaseModel):
1121
+ value: Optional[confloat(ge=0.0)] = None
1122
+ id: int
1123
+ """
1124
+ integer id of this entry
1125
+ """
1126
+
1127
+
1128
+ class SlabConfigurationSchema(BaseModel):
1129
+ stack_components: List[Union[AtomicLayersUniqueRepeatedSchema, VacuumConfigurationSchema]] = Field(
1130
+ ..., max_length=2, min_length=2
1131
+ )
1132
+ direction: Optional[AxisEnum] = Field("z", title="Axis Enum")
1133
+ """
1134
+ Enum for axis types
1135
+ """
1136
+ gaps: Optional[List[ObjectWithId]] = None
1137
+ """
1138
+ Gap distances between stack components as an array of objects with id and value
1139
+ """
1140
+
1141
+
1142
+ class SupercellMatrix2DSchemaItem(RootModel[List[int]]):
1143
+ root: List[int]
1144
+
1145
+
1146
+ class ArrayOf3NumberElementsSchema(RootModel[List[float]]):
1147
+ root: List[float] = Field(..., title="array of 3 number elements schema")
1148
+
1149
+
1150
+ class TerminationSchema17(BaseModel):
1151
+ chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
1152
+ ..., title="Chemical Elements"
1153
+ )
1154
+ """
1155
+ Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
1156
+ """
1157
+ space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
1158
+ """
1159
+ Space group symmetry designation for the termination
1160
+ """
1161
+
1162
+
1163
+ class Value88(Enum):
1164
+ H = "H"
1165
+ He = "He"
1166
+ Li = "Li"
1167
+ Be = "Be"
1168
+ B = "B"
1169
+ C = "C"
1170
+ N = "N"
1171
+ O = "O"
1172
+ F = "F"
1173
+ Ne = "Ne"
1174
+ Na = "Na"
1175
+ Mg = "Mg"
1176
+ Al = "Al"
1177
+ Si = "Si"
1178
+ P = "P"
1179
+ S = "S"
1180
+ Cl = "Cl"
1181
+ Ar = "Ar"
1182
+ K = "K"
1183
+ Ca = "Ca"
1184
+ Sc = "Sc"
1185
+ Ti = "Ti"
1186
+ V = "V"
1187
+ Cr = "Cr"
1188
+ Mn = "Mn"
1189
+ Fe = "Fe"
1190
+ Co = "Co"
1191
+ Ni = "Ni"
1192
+ Cu = "Cu"
1193
+ Zn = "Zn"
1194
+ Ga = "Ga"
1195
+ Ge = "Ge"
1196
+ As = "As"
1197
+ Se = "Se"
1198
+ Br = "Br"
1199
+ Kr = "Kr"
1200
+ Rb = "Rb"
1201
+ Sr = "Sr"
1202
+ Y = "Y"
1203
+ Zr = "Zr"
1204
+ Nb = "Nb"
1205
+ Mo = "Mo"
1206
+ Tc = "Tc"
1207
+ Ru = "Ru"
1208
+ Rh = "Rh"
1209
+ Pd = "Pd"
1210
+ Ag = "Ag"
1211
+ Cd = "Cd"
1212
+ In = "In"
1213
+ Sn = "Sn"
1214
+ Sb = "Sb"
1215
+ Te = "Te"
1216
+ I = "I"
1217
+ Xe = "Xe"
1218
+ Cs = "Cs"
1219
+ Ba = "Ba"
1220
+ La = "La"
1221
+ Ce = "Ce"
1222
+ Pr = "Pr"
1223
+ Nd = "Nd"
1224
+ Pm = "Pm"
1225
+ Sm = "Sm"
1226
+ Eu = "Eu"
1227
+ Gd = "Gd"
1228
+ Tb = "Tb"
1229
+ Dy = "Dy"
1230
+ Ho = "Ho"
1231
+ Er = "Er"
1232
+ Tm = "Tm"
1233
+ Yb = "Yb"
1234
+ Lu = "Lu"
1235
+ Hf = "Hf"
1236
+ Ta = "Ta"
1237
+ W = "W"
1238
+ Re = "Re"
1239
+ Os = "Os"
1240
+ Ir = "Ir"
1241
+ Pt = "Pt"
1242
+ Au = "Au"
1243
+ Hg = "Hg"
1244
+ Tl = "Tl"
1245
+ Pb = "Pb"
1246
+ Bi = "Bi"
1247
+ Po = "Po"
1248
+ At = "At"
1249
+ Rn = "Rn"
1250
+ Fr = "Fr"
1251
+ Ra = "Ra"
1252
+ Ac = "Ac"
1253
+ Th = "Th"
1254
+ Pa = "Pa"
1255
+ U = "U"
1256
+ Np = "Np"
1257
+ Pu = "Pu"
1258
+ Am = "Am"
1259
+ Cm = "Cm"
1260
+ Bk = "Bk"
1261
+ Cf = "Cf"
1262
+ Es = "Es"
1263
+ Fm = "Fm"
1264
+ Md = "Md"
1265
+ No = "No"
1266
+ Lr = "Lr"
1267
+ Rf = "Rf"
1268
+ Db = "Db"
1269
+ Sg = "Sg"
1270
+ Bh = "Bh"
1271
+ Hs = "Hs"
1272
+ Mt = "Mt"
1273
+ Ds = "Ds"
1274
+ Rg = "Rg"
1275
+ Cn = "Cn"
1276
+ Nh = "Nh"
1277
+ Fl = "Fl"
1278
+ Mc = "Mc"
1279
+ Lv = "Lv"
1280
+ Ts = "Ts"
1281
+ Og = "Og"
1282
+
1283
+
1284
+ class Value89(Enum):
1285
+ X = "X"
1286
+ Vac = "Vac"
1287
+
1288
+
1289
+ class AtomicElementSchema43(BaseModel):
1290
+ value: Union[Value88, Value89]
1291
+ """
1292
+ All elements, including extra elements
1293
+ """
1294
+ id: int
1295
+ """
1296
+ integer id of this entry
1297
+ """
1298
+
1299
+
1300
+ class BasisSchema41(BaseModel):
1301
+ elements: List[AtomicElementSchema43] = Field(..., title="atomic elements schema")
1302
+ """
1303
+ atomic elements schema
1304
+ """
1305
+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
1306
+ """
1307
+ atomic coordinates schema
1308
+ """
1309
+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
1310
+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
1311
+ """
1312
+ atomic labels schema
1313
+ """
1314
+
1315
+
1316
+ class LatticeVectorsSchema40(BaseModel):
1317
+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
1318
+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
1319
+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
1320
+ alat: Optional[float] = 1
1321
+ """
1322
+ lattice parameter for fractional coordinates
1323
+ """
1324
+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
1325
+
1326
+
1327
+ class LatticeUnitsSchema40(BaseModel):
1328
+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
1329
+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
1330
+
1331
+
1332
+ class LatticeSchema40(BaseModel):
1333
+ a: float
1334
+ """
1335
+ length of the first lattice vector
1336
+ """
1337
+ b: float
1338
+ """
1339
+ length of the second lattice vector
1340
+ """
1341
+ c: float
1342
+ """
1343
+ length of the third lattice vector
1344
+ """
1345
+ alpha: float
1346
+ """
1347
+ angle between first and second lattice vector
1348
+ """
1349
+ beta: float
1350
+ """
1351
+ angle between second and third lattice vector
1352
+ """
1353
+ gamma: float
1354
+ """
1355
+ angle between first and third lattice vector
1356
+ """
1357
+ vectors: Optional[LatticeVectorsSchema40] = Field(None, title="lattice vectors schema")
1358
+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
1359
+ units: Optional[LatticeUnitsSchema40] = Field(
1360
+ default_factory=lambda: LatticeUnitsSchema40.model_validate({"length": "angstrom", "angle": "degree"}),
1361
+ title="Lattice units schema",
1362
+ )
1363
+
1364
+
1365
+ class Name327(Enum):
1366
+ volume = "volume"
1367
+
1368
+
1369
+ class Units129(Enum):
1370
+ angstrom_3 = "angstrom^3"
1371
+
1372
+
1373
+ class VolumeSchema40(BaseModel):
1374
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
1375
+ units: Optional[Units129] = None
1376
+ value: float
1377
+
1378
+
1379
+ class Name328(Enum):
1380
+ density = "density"
1381
+
1382
+
1383
+ class Units130(Enum):
1384
+ g_cm_3 = "g/cm^3"
1385
+
1386
+
1387
+ class DensitySchema40(BaseModel):
1388
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
1389
+ units: Optional[Units130] = None
1390
+ value: float
1391
+
1392
+
1393
+ class Units131(Enum):
1394
+ angstrom = "angstrom"
1395
+
1396
+
1397
+ class ScalarSchema41(BaseModel):
1398
+ units: Optional[Units131] = None
1399
+ value: float
1400
+
1401
+
1402
+ class Name329(Enum):
1403
+ symmetry = "symmetry"
1404
+
1405
+
1406
+ class SymmetrySchema40(BaseModel):
1407
+ pointGroupSymbol: Optional[str] = None
1408
+ """
1409
+ point group symbol in Schoenflies notation
1410
+ """
1411
+ spaceGroupSymbol: Optional[str] = None
1412
+ """
1413
+ space group symbol in Hermann–Mauguin notation
1414
+ """
1415
+ tolerance: Optional[ScalarSchema41] = Field(None, title="scalar schema")
1416
+ """
1417
+ tolerance used for symmetry calculation
1418
+ """
1419
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
1420
+
1421
+
1422
+ class Name330(Enum):
1423
+ elemental_ratio = "elemental_ratio"
1424
+
1425
+
1426
+ class ElementalRatio40(BaseModel):
1427
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
1428
+ value: confloat(ge=0.0, le=1.0)
1429
+ element: Optional[str] = None
1430
+ """
1431
+ the element this ratio is for
1432
+ """
1433
+
1434
+
1435
+ class Name331(Enum):
1436
+ p_norm = "p-norm"
1437
+
1438
+
1439
+ class PNorm40(BaseModel):
1440
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
1441
+ degree: Optional[int] = None
1442
+ """
1443
+ degree of the dimensionality of the norm
1444
+ """
1445
+ value: float
1446
+
1447
+
1448
+ class Name332(Enum):
1449
+ inchi = "inchi"
1450
+
1451
+
1452
+ class InChIRepresentationSchema40(BaseModel):
1453
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
1454
+ value: str
1455
+
1456
+
1457
+ class Name333(Enum):
1458
+ inchi_key = "inchi_key"
1459
+
1460
+
1461
+ class InChIKeyRepresentationSchema40(BaseModel):
1462
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
1463
+ value: str
1464
+
1465
+
1466
+ class DerivedPropertiesSchema40(
1467
+ RootModel[
1468
+ Union[
1469
+ VolumeSchema40,
1470
+ DensitySchema40,
1471
+ SymmetrySchema40,
1472
+ ElementalRatio40,
1473
+ PNorm40,
1474
+ InChIRepresentationSchema40,
1475
+ InChIKeyRepresentationSchema40,
1476
+ ]
1477
+ ]
1478
+ ):
1479
+ root: Union[
1480
+ VolumeSchema40,
1481
+ DensitySchema40,
1482
+ SymmetrySchema40,
1483
+ ElementalRatio40,
1484
+ PNorm40,
1485
+ InChIRepresentationSchema40,
1486
+ InChIKeyRepresentationSchema40,
1487
+ ] = Field(..., discriminator="name")
1488
+
1489
+
1490
+ class Name334(Enum):
1491
+ default = "default"
1492
+ atomsTooClose = "atomsTooClose"
1493
+ atomsOverlap = "atomsOverlap"
1494
+
1495
+
1496
+ class MaterialConsistencyCheckSchema40(BaseModel):
1497
+ name: Name334
1498
+ """
1499
+ Name of the consistency check that is performed, which is listed in an enum.
1500
+ """
1501
+ key: str
1502
+ """
1503
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
1504
+ """
1505
+ severity: Severity
1506
+ """
1507
+ Severity level of the problem, which is used in UI to differentiate.
1508
+ """
1509
+ message: str
1510
+ """
1511
+ Message generated by the consistency check describing the problem.
1512
+ """
1513
+
1514
+
1515
+ class CrystalSchema40(BaseModel):
1516
+ formula: Optional[str] = None
1517
+ """
1518
+ reduced chemical formula
1519
+ """
1520
+ unitCellFormula: Optional[str] = None
1521
+ """
1522
+ chemical formula based on the number of atoms of each element in the supercell
1523
+ """
1524
+ basis: BasisSchema41 = Field(..., title="basis schema")
1525
+ lattice: LatticeSchema40 = Field(..., title="lattice schema")
1526
+ derivedProperties: Optional[List[DerivedPropertiesSchema40]] = Field(None, title="derived properties schema")
1527
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
1528
+ """
1529
+ information about a database source
1530
+ """
1531
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
1532
+ """
1533
+ file source with the information inside
1534
+ """
1535
+ scaledHash: Optional[str] = None
1536
+ """
1537
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
1538
+ """
1539
+ icsdId: Optional[int] = None
1540
+ """
1541
+ Corresponding ICSD id of the material
1542
+ """
1543
+ isNonPeriodic: Optional[bool] = None
1544
+ """
1545
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
1546
+ """
1547
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema40]] = None
1548
+ field_id: Optional[str] = Field(None, alias="_id")
1549
+ """
1550
+ entity identity
1551
+ """
1552
+ slug: Optional[str] = None
1553
+ """
1554
+ entity slug
1555
+ """
1556
+ systemName: Optional[str] = None
1557
+ schemaVersion: Optional[str] = "2022.8.16"
1558
+ """
1559
+ entity's schema version. Used to distinct between different schemas.
1560
+ """
1561
+ name: Optional[str] = None
1562
+ """
1563
+ entity name
1564
+ """
1565
+ isDefault: Optional[bool] = False
1566
+ """
1567
+ Identifies that entity is defaultable
1568
+ """
1569
+ metadata: Optional[Dict[str, Any]] = None
1570
+
1571
+
1572
+ class AtomicLayersUniqueRepeatedSchema15(BaseModel):
1573
+ termination_top: TerminationSchema17 = Field(..., title="Termination Schema")
1574
+ """
1575
+ Defines a specific termination of a slab
1576
+ """
1577
+ number_of_repetitions: conint(ge=1)
1578
+ """
1579
+ Number of repetitions of the unique atomic layers
1580
+ """
1581
+ miller_indices: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
1582
+ """
1583
+ Miller indices [h, k, l] defining crystallographic planes
1584
+ """
1585
+ crystal: CrystalSchema40 = Field(..., title="Crystal Schema")
1586
+ """
1587
+ A crystal structure, referencing the base material schema
1588
+ """
1589
+ use_conventional_cell: Optional[bool] = True
1590
+ """
1591
+ Use the conventional cell for the crystal structure
1592
+ """
1593
+
1594
+
1595
+ class Value90(Enum):
1596
+ H = "H"
1597
+ He = "He"
1598
+ Li = "Li"
1599
+ Be = "Be"
1600
+ B = "B"
1601
+ C = "C"
1602
+ N = "N"
1603
+ O = "O"
1604
+ F = "F"
1605
+ Ne = "Ne"
1606
+ Na = "Na"
1607
+ Mg = "Mg"
1608
+ Al = "Al"
1609
+ Si = "Si"
1610
+ P = "P"
1611
+ S = "S"
1612
+ Cl = "Cl"
1613
+ Ar = "Ar"
1614
+ K = "K"
1615
+ Ca = "Ca"
1616
+ Sc = "Sc"
1617
+ Ti = "Ti"
1618
+ V = "V"
1619
+ Cr = "Cr"
1620
+ Mn = "Mn"
1621
+ Fe = "Fe"
1622
+ Co = "Co"
1623
+ Ni = "Ni"
1624
+ Cu = "Cu"
1625
+ Zn = "Zn"
1626
+ Ga = "Ga"
1627
+ Ge = "Ge"
1628
+ As = "As"
1629
+ Se = "Se"
1630
+ Br = "Br"
1631
+ Kr = "Kr"
1632
+ Rb = "Rb"
1633
+ Sr = "Sr"
1634
+ Y = "Y"
1635
+ Zr = "Zr"
1636
+ Nb = "Nb"
1637
+ Mo = "Mo"
1638
+ Tc = "Tc"
1639
+ Ru = "Ru"
1640
+ Rh = "Rh"
1641
+ Pd = "Pd"
1642
+ Ag = "Ag"
1643
+ Cd = "Cd"
1644
+ In = "In"
1645
+ Sn = "Sn"
1646
+ Sb = "Sb"
1647
+ Te = "Te"
1648
+ I = "I"
1649
+ Xe = "Xe"
1650
+ Cs = "Cs"
1651
+ Ba = "Ba"
1652
+ La = "La"
1653
+ Ce = "Ce"
1654
+ Pr = "Pr"
1655
+ Nd = "Nd"
1656
+ Pm = "Pm"
1657
+ Sm = "Sm"
1658
+ Eu = "Eu"
1659
+ Gd = "Gd"
1660
+ Tb = "Tb"
1661
+ Dy = "Dy"
1662
+ Ho = "Ho"
1663
+ Er = "Er"
1664
+ Tm = "Tm"
1665
+ Yb = "Yb"
1666
+ Lu = "Lu"
1667
+ Hf = "Hf"
1668
+ Ta = "Ta"
1669
+ W = "W"
1670
+ Re = "Re"
1671
+ Os = "Os"
1672
+ Ir = "Ir"
1673
+ Pt = "Pt"
1674
+ Au = "Au"
1675
+ Hg = "Hg"
1676
+ Tl = "Tl"
1677
+ Pb = "Pb"
1678
+ Bi = "Bi"
1679
+ Po = "Po"
1680
+ At = "At"
1681
+ Rn = "Rn"
1682
+ Fr = "Fr"
1683
+ Ra = "Ra"
1684
+ Ac = "Ac"
1685
+ Th = "Th"
1686
+ Pa = "Pa"
1687
+ U = "U"
1688
+ Np = "Np"
1689
+ Pu = "Pu"
1690
+ Am = "Am"
1691
+ Cm = "Cm"
1692
+ Bk = "Bk"
1693
+ Cf = "Cf"
1694
+ Es = "Es"
1695
+ Fm = "Fm"
1696
+ Md = "Md"
1697
+ No = "No"
1698
+ Lr = "Lr"
1699
+ Rf = "Rf"
1700
+ Db = "Db"
1701
+ Sg = "Sg"
1702
+ Bh = "Bh"
1703
+ Hs = "Hs"
1704
+ Mt = "Mt"
1705
+ Ds = "Ds"
1706
+ Rg = "Rg"
1707
+ Cn = "Cn"
1708
+ Nh = "Nh"
1709
+ Fl = "Fl"
1710
+ Mc = "Mc"
1711
+ Lv = "Lv"
1712
+ Ts = "Ts"
1713
+ Og = "Og"
1714
+
1715
+
1716
+ class Value91(Enum):
1717
+ X = "X"
1718
+ Vac = "Vac"
1719
+
1720
+
1721
+ class AtomicElementSchema44(BaseModel):
1722
+ value: Union[Value90, Value91]
1723
+ """
1724
+ All elements, including extra elements
1725
+ """
1726
+ id: int
1727
+ """
1728
+ integer id of this entry
1729
+ """
1730
+
1731
+
1732
+ class BasisSchema42(BaseModel):
1733
+ elements: List[AtomicElementSchema44] = Field(..., title="atomic elements schema")
1734
+ """
1735
+ atomic elements schema
1736
+ """
1737
+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
1738
+ """
1739
+ atomic coordinates schema
1740
+ """
1741
+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
1742
+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
1743
+ """
1744
+ atomic labels schema
1745
+ """
1746
+
1747
+
1748
+ class LatticeVectorsSchema41(BaseModel):
1749
+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
1750
+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
1751
+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
1752
+ alat: Optional[float] = 1
1753
+ """
1754
+ lattice parameter for fractional coordinates
1755
+ """
1756
+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
1757
+
1758
+
1759
+ class LatticeUnitsSchema41(BaseModel):
1760
+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
1761
+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
1762
+
1763
+
1764
+ class LatticeSchema41(BaseModel):
1765
+ a: float
1766
+ """
1767
+ length of the first lattice vector
1768
+ """
1769
+ b: float
1770
+ """
1771
+ length of the second lattice vector
1772
+ """
1773
+ c: float
1774
+ """
1775
+ length of the third lattice vector
1776
+ """
1777
+ alpha: float
1778
+ """
1779
+ angle between first and second lattice vector
1780
+ """
1781
+ beta: float
1782
+ """
1783
+ angle between second and third lattice vector
1784
+ """
1785
+ gamma: float
1786
+ """
1787
+ angle between first and third lattice vector
1788
+ """
1789
+ vectors: Optional[LatticeVectorsSchema41] = Field(None, title="lattice vectors schema")
1790
+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
1791
+ units: Optional[LatticeUnitsSchema41] = Field(
1792
+ default_factory=lambda: LatticeUnitsSchema41.model_validate({"length": "angstrom", "angle": "degree"}),
1793
+ title="Lattice units schema",
1794
+ )
1795
+
1796
+
1797
+ class Name335(Enum):
1798
+ volume = "volume"
1799
+
1800
+
1801
+ class Units132(Enum):
1802
+ angstrom_3 = "angstrom^3"
1803
+
1804
+
1805
+ class VolumeSchema41(BaseModel):
1806
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
1807
+ units: Optional[Units132] = None
1808
+ value: float
1809
+
1810
+
1811
+ class Name336(Enum):
1812
+ density = "density"
1813
+
1814
+
1815
+ class Units133(Enum):
1816
+ g_cm_3 = "g/cm^3"
1817
+
1818
+
1819
+ class DensitySchema41(BaseModel):
1820
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
1821
+ units: Optional[Units133] = None
1822
+ value: float
1823
+
1824
+
1825
+ class Units134(Enum):
1826
+ angstrom = "angstrom"
1827
+
1828
+
1829
+ class ScalarSchema42(BaseModel):
1830
+ units: Optional[Units134] = None
1831
+ value: float
1832
+
1833
+
1834
+ class Name337(Enum):
1835
+ symmetry = "symmetry"
1836
+
1837
+
1838
+ class SymmetrySchema41(BaseModel):
1839
+ pointGroupSymbol: Optional[str] = None
1840
+ """
1841
+ point group symbol in Schoenflies notation
1842
+ """
1843
+ spaceGroupSymbol: Optional[str] = None
1844
+ """
1845
+ space group symbol in Hermann–Mauguin notation
1846
+ """
1847
+ tolerance: Optional[ScalarSchema42] = Field(None, title="scalar schema")
1848
+ """
1849
+ tolerance used for symmetry calculation
1850
+ """
1851
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
1852
+
1853
+
1854
+ class Name338(Enum):
1855
+ elemental_ratio = "elemental_ratio"
1856
+
1857
+
1858
+ class ElementalRatio41(BaseModel):
1859
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
1860
+ value: confloat(ge=0.0, le=1.0)
1861
+ element: Optional[str] = None
1862
+ """
1863
+ the element this ratio is for
1864
+ """
1865
+
1866
+
1867
+ class Name339(Enum):
1868
+ p_norm = "p-norm"
1869
+
1870
+
1871
+ class PNorm41(BaseModel):
1872
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
1873
+ degree: Optional[int] = None
1874
+ """
1875
+ degree of the dimensionality of the norm
1876
+ """
1877
+ value: float
1878
+
1879
+
1880
+ class Name340(Enum):
1881
+ inchi = "inchi"
1882
+
1883
+
1884
+ class InChIRepresentationSchema41(BaseModel):
1885
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
1886
+ value: str
1887
+
1888
+
1889
+ class Name341(Enum):
1890
+ inchi_key = "inchi_key"
1891
+
1892
+
1893
+ class InChIKeyRepresentationSchema41(BaseModel):
1894
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
1895
+ value: str
1896
+
1897
+
1898
+ class DerivedPropertiesSchema41(
1899
+ RootModel[
1900
+ Union[
1901
+ VolumeSchema41,
1902
+ DensitySchema41,
1903
+ SymmetrySchema41,
1904
+ ElementalRatio41,
1905
+ PNorm41,
1906
+ InChIRepresentationSchema41,
1907
+ InChIKeyRepresentationSchema41,
1908
+ ]
1909
+ ]
1910
+ ):
1911
+ root: Union[
1912
+ VolumeSchema41,
1913
+ DensitySchema41,
1914
+ SymmetrySchema41,
1915
+ ElementalRatio41,
1916
+ PNorm41,
1917
+ InChIRepresentationSchema41,
1918
+ InChIKeyRepresentationSchema41,
1919
+ ] = Field(..., discriminator="name")
1920
+
1921
+
1922
+ class Name342(Enum):
1923
+ default = "default"
1924
+ atomsTooClose = "atomsTooClose"
1925
+ atomsOverlap = "atomsOverlap"
1926
+
1927
+
1928
+ class MaterialConsistencyCheckSchema41(BaseModel):
1929
+ name: Name342
1930
+ """
1931
+ Name of the consistency check that is performed, which is listed in an enum.
1932
+ """
1933
+ key: str
1934
+ """
1935
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
1936
+ """
1937
+ severity: Severity
1938
+ """
1939
+ Severity level of the problem, which is used in UI to differentiate.
1940
+ """
1941
+ message: str
1942
+ """
1943
+ Message generated by the consistency check describing the problem.
1944
+ """
1945
+
1946
+
1947
+ class CrystalSchema41(BaseModel):
1948
+ formula: Optional[str] = None
1949
+ """
1950
+ reduced chemical formula
1951
+ """
1952
+ unitCellFormula: Optional[str] = None
1953
+ """
1954
+ chemical formula based on the number of atoms of each element in the supercell
1955
+ """
1956
+ basis: BasisSchema42 = Field(..., title="basis schema")
1957
+ lattice: LatticeSchema41 = Field(..., title="lattice schema")
1958
+ derivedProperties: Optional[List[DerivedPropertiesSchema41]] = Field(None, title="derived properties schema")
1959
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
1960
+ """
1961
+ information about a database source
1962
+ """
1963
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
1964
+ """
1965
+ file source with the information inside
1966
+ """
1967
+ scaledHash: Optional[str] = None
1968
+ """
1969
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
1970
+ """
1971
+ icsdId: Optional[int] = None
1972
+ """
1973
+ Corresponding ICSD id of the material
1974
+ """
1975
+ isNonPeriodic: Optional[bool] = None
1976
+ """
1977
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
1978
+ """
1979
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema41]] = None
1980
+ field_id: Optional[str] = Field(None, alias="_id")
1981
+ """
1982
+ entity identity
1983
+ """
1984
+ slug: Optional[str] = None
1985
+ """
1986
+ entity slug
1987
+ """
1988
+ systemName: Optional[str] = None
1989
+ schemaVersion: Optional[str] = "2022.8.16"
1990
+ """
1991
+ entity's schema version. Used to distinct between different schemas.
1992
+ """
1993
+ name: Optional[str] = None
1994
+ """
1995
+ entity name
1996
+ """
1997
+ isDefault: Optional[bool] = False
1998
+ """
1999
+ Identifies that entity is defaultable
2000
+ """
2001
+ metadata: Optional[Dict[str, Any]] = None
2002
+
2003
+
2004
+ class VacuumConfigurationSchema19(BaseModel):
2005
+ direction: AxisEnum = Field(..., title="Axis Enum")
2006
+ """
2007
+ Enum for axis types
2008
+ """
2009
+ size: Optional[confloat(ge=0.0)] = 10
2010
+ """
2011
+ Size of the vacuum slab in angstroms
2012
+ """
2013
+ crystal: CrystalSchema41 = Field(..., title="Crystal Schema")
2014
+ """
2015
+ A crystal structure, referencing the base material schema
2016
+ """
2017
+
2018
+
2019
+ class SlabStrainedSupercellConfigurationSchema(BaseModel):
2020
+ xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field(
2021
+ default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]],
2022
+ max_length=2,
2023
+ min_length=2,
2024
+ title="Supercell Matrix 2D Schema",
2025
+ )
2026
+ """
2027
+ Supercell matrix for xy plane transformations
2028
+ """
2029
+ strain_matrix: List[ArrayOf3NumberElementsSchema] = Field(
2030
+ ..., max_length=3, min_length=3, title="matrix 3x3 schema"
2031
+ )
2032
+ stack_components: List[Union[AtomicLayersUniqueRepeatedSchema15, VacuumConfigurationSchema19]] = Field(
2033
+ ..., max_length=2, min_length=2
2034
+ )
2035
+ direction: Optional[AxisEnum] = Field("z", title="Axis Enum")
2036
+ """
2037
+ Enum for axis types
2038
+ """
2039
+ gaps: Optional[List[ObjectWithId]] = None
2040
+ """
2041
+ Gap distances between stack components as an array of objects with id and value
2042
+ """
2043
+
2044
+
2045
+ class TerminationSchema18(BaseModel):
2046
+ chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
2047
+ ..., title="Chemical Elements"
2048
+ )
2049
+ """
2050
+ Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
2051
+ """
2052
+ space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
2053
+ """
2054
+ Space group symmetry designation for the termination
2055
+ """
2056
+
2057
+
2058
+ class Value92(Enum):
2059
+ H = "H"
2060
+ He = "He"
2061
+ Li = "Li"
2062
+ Be = "Be"
2063
+ B = "B"
2064
+ C = "C"
2065
+ N = "N"
2066
+ O = "O"
2067
+ F = "F"
2068
+ Ne = "Ne"
2069
+ Na = "Na"
2070
+ Mg = "Mg"
2071
+ Al = "Al"
2072
+ Si = "Si"
2073
+ P = "P"
2074
+ S = "S"
2075
+ Cl = "Cl"
2076
+ Ar = "Ar"
2077
+ K = "K"
2078
+ Ca = "Ca"
2079
+ Sc = "Sc"
2080
+ Ti = "Ti"
2081
+ V = "V"
2082
+ Cr = "Cr"
2083
+ Mn = "Mn"
2084
+ Fe = "Fe"
2085
+ Co = "Co"
2086
+ Ni = "Ni"
2087
+ Cu = "Cu"
2088
+ Zn = "Zn"
2089
+ Ga = "Ga"
2090
+ Ge = "Ge"
2091
+ As = "As"
2092
+ Se = "Se"
2093
+ Br = "Br"
2094
+ Kr = "Kr"
2095
+ Rb = "Rb"
2096
+ Sr = "Sr"
2097
+ Y = "Y"
2098
+ Zr = "Zr"
2099
+ Nb = "Nb"
2100
+ Mo = "Mo"
2101
+ Tc = "Tc"
2102
+ Ru = "Ru"
2103
+ Rh = "Rh"
2104
+ Pd = "Pd"
2105
+ Ag = "Ag"
2106
+ Cd = "Cd"
2107
+ In = "In"
2108
+ Sn = "Sn"
2109
+ Sb = "Sb"
2110
+ Te = "Te"
2111
+ I = "I"
2112
+ Xe = "Xe"
2113
+ Cs = "Cs"
2114
+ Ba = "Ba"
2115
+ La = "La"
2116
+ Ce = "Ce"
2117
+ Pr = "Pr"
2118
+ Nd = "Nd"
2119
+ Pm = "Pm"
2120
+ Sm = "Sm"
2121
+ Eu = "Eu"
2122
+ Gd = "Gd"
2123
+ Tb = "Tb"
2124
+ Dy = "Dy"
2125
+ Ho = "Ho"
2126
+ Er = "Er"
2127
+ Tm = "Tm"
2128
+ Yb = "Yb"
2129
+ Lu = "Lu"
2130
+ Hf = "Hf"
2131
+ Ta = "Ta"
2132
+ W = "W"
2133
+ Re = "Re"
2134
+ Os = "Os"
2135
+ Ir = "Ir"
2136
+ Pt = "Pt"
2137
+ Au = "Au"
2138
+ Hg = "Hg"
2139
+ Tl = "Tl"
2140
+ Pb = "Pb"
2141
+ Bi = "Bi"
2142
+ Po = "Po"
2143
+ At = "At"
2144
+ Rn = "Rn"
2145
+ Fr = "Fr"
2146
+ Ra = "Ra"
2147
+ Ac = "Ac"
2148
+ Th = "Th"
2149
+ Pa = "Pa"
2150
+ U = "U"
2151
+ Np = "Np"
2152
+ Pu = "Pu"
2153
+ Am = "Am"
2154
+ Cm = "Cm"
2155
+ Bk = "Bk"
2156
+ Cf = "Cf"
2157
+ Es = "Es"
2158
+ Fm = "Fm"
2159
+ Md = "Md"
2160
+ No = "No"
2161
+ Lr = "Lr"
2162
+ Rf = "Rf"
2163
+ Db = "Db"
2164
+ Sg = "Sg"
2165
+ Bh = "Bh"
2166
+ Hs = "Hs"
2167
+ Mt = "Mt"
2168
+ Ds = "Ds"
2169
+ Rg = "Rg"
2170
+ Cn = "Cn"
2171
+ Nh = "Nh"
2172
+ Fl = "Fl"
2173
+ Mc = "Mc"
2174
+ Lv = "Lv"
2175
+ Ts = "Ts"
2176
+ Og = "Og"
2177
+
2178
+
2179
+ class Value93(Enum):
2180
+ X = "X"
2181
+ Vac = "Vac"
2182
+
2183
+
2184
+ class AtomicElementSchema45(BaseModel):
2185
+ value: Union[Value92, Value93]
2186
+ """
2187
+ All elements, including extra elements
2188
+ """
2189
+ id: int
2190
+ """
2191
+ integer id of this entry
2192
+ """
2193
+
2194
+
2195
+ class BasisSchema43(BaseModel):
2196
+ elements: List[AtomicElementSchema45] = Field(..., title="atomic elements schema")
2197
+ """
2198
+ atomic elements schema
2199
+ """
2200
+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
2201
+ """
2202
+ atomic coordinates schema
2203
+ """
2204
+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
2205
+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
2206
+ """
2207
+ atomic labels schema
2208
+ """
2209
+
2210
+
2211
+ class LatticeVectorsSchema42(BaseModel):
2212
+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
2213
+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
2214
+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
2215
+ alat: Optional[float] = 1
2216
+ """
2217
+ lattice parameter for fractional coordinates
2218
+ """
2219
+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
2220
+
2221
+
2222
+ class LatticeUnitsSchema42(BaseModel):
2223
+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
2224
+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
2225
+
2226
+
2227
+ class LatticeSchema42(BaseModel):
2228
+ a: float
2229
+ """
2230
+ length of the first lattice vector
2231
+ """
2232
+ b: float
2233
+ """
2234
+ length of the second lattice vector
2235
+ """
2236
+ c: float
2237
+ """
2238
+ length of the third lattice vector
2239
+ """
2240
+ alpha: float
2241
+ """
2242
+ angle between first and second lattice vector
2243
+ """
2244
+ beta: float
2245
+ """
2246
+ angle between second and third lattice vector
2247
+ """
2248
+ gamma: float
2249
+ """
2250
+ angle between first and third lattice vector
2251
+ """
2252
+ vectors: Optional[LatticeVectorsSchema42] = Field(None, title="lattice vectors schema")
2253
+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
2254
+ units: Optional[LatticeUnitsSchema42] = Field(
2255
+ default_factory=lambda: LatticeUnitsSchema42.model_validate({"length": "angstrom", "angle": "degree"}),
2256
+ title="Lattice units schema",
2257
+ )
2258
+
2259
+
2260
+ class Name343(Enum):
2261
+ volume = "volume"
2262
+
2263
+
2264
+ class Units135(Enum):
2265
+ angstrom_3 = "angstrom^3"
2266
+
2267
+
2268
+ class VolumeSchema42(BaseModel):
2269
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
2270
+ units: Optional[Units135] = None
2271
+ value: float
2272
+
2273
+
2274
+ class Name344(Enum):
2275
+ density = "density"
2276
+
2277
+
2278
+ class Units136(Enum):
2279
+ g_cm_3 = "g/cm^3"
2280
+
2281
+
2282
+ class DensitySchema42(BaseModel):
2283
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
2284
+ units: Optional[Units136] = None
2285
+ value: float
2286
+
2287
+
2288
+ class Units137(Enum):
2289
+ angstrom = "angstrom"
2290
+
2291
+
2292
+ class ScalarSchema43(BaseModel):
2293
+ units: Optional[Units137] = None
2294
+ value: float
2295
+
2296
+
2297
+ class Name345(Enum):
2298
+ symmetry = "symmetry"
2299
+
2300
+
2301
+ class SymmetrySchema42(BaseModel):
2302
+ pointGroupSymbol: Optional[str] = None
2303
+ """
2304
+ point group symbol in Schoenflies notation
2305
+ """
2306
+ spaceGroupSymbol: Optional[str] = None
2307
+ """
2308
+ space group symbol in Hermann–Mauguin notation
2309
+ """
2310
+ tolerance: Optional[ScalarSchema43] = Field(None, title="scalar schema")
2311
+ """
2312
+ tolerance used for symmetry calculation
2313
+ """
2314
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
2315
+
2316
+
2317
+ class Name346(Enum):
2318
+ elemental_ratio = "elemental_ratio"
2319
+
2320
+
2321
+ class ElementalRatio42(BaseModel):
2322
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
2323
+ value: confloat(ge=0.0, le=1.0)
2324
+ element: Optional[str] = None
2325
+ """
2326
+ the element this ratio is for
2327
+ """
2328
+
2329
+
2330
+ class Name347(Enum):
2331
+ p_norm = "p-norm"
2332
+
2333
+
2334
+ class PNorm42(BaseModel):
2335
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
2336
+ degree: Optional[int] = None
2337
+ """
2338
+ degree of the dimensionality of the norm
2339
+ """
2340
+ value: float
2341
+
2342
+
2343
+ class Name348(Enum):
2344
+ inchi = "inchi"
2345
+
2346
+
2347
+ class InChIRepresentationSchema42(BaseModel):
2348
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
2349
+ value: str
2350
+
2351
+
2352
+ class Name349(Enum):
2353
+ inchi_key = "inchi_key"
2354
+
2355
+
2356
+ class InChIKeyRepresentationSchema42(BaseModel):
2357
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
2358
+ value: str
2359
+
2360
+
2361
+ class DerivedPropertiesSchema42(
2362
+ RootModel[
2363
+ Union[
2364
+ VolumeSchema42,
2365
+ DensitySchema42,
2366
+ SymmetrySchema42,
2367
+ ElementalRatio42,
2368
+ PNorm42,
2369
+ InChIRepresentationSchema42,
2370
+ InChIKeyRepresentationSchema42,
2371
+ ]
2372
+ ]
2373
+ ):
2374
+ root: Union[
2375
+ VolumeSchema42,
2376
+ DensitySchema42,
2377
+ SymmetrySchema42,
2378
+ ElementalRatio42,
2379
+ PNorm42,
2380
+ InChIRepresentationSchema42,
2381
+ InChIKeyRepresentationSchema42,
2382
+ ] = Field(..., discriminator="name")
2383
+
2384
+
2385
+ class Name350(Enum):
2386
+ default = "default"
2387
+ atomsTooClose = "atomsTooClose"
2388
+ atomsOverlap = "atomsOverlap"
2389
+
2390
+
2391
+ class MaterialConsistencyCheckSchema42(BaseModel):
2392
+ name: Name350
2393
+ """
2394
+ Name of the consistency check that is performed, which is listed in an enum.
2395
+ """
2396
+ key: str
2397
+ """
2398
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
2399
+ """
2400
+ severity: Severity
2401
+ """
2402
+ Severity level of the problem, which is used in UI to differentiate.
2403
+ """
2404
+ message: str
2405
+ """
2406
+ Message generated by the consistency check describing the problem.
2407
+ """
2408
+
2409
+
2410
+ class CrystalSchema42(BaseModel):
2411
+ formula: Optional[str] = None
2412
+ """
2413
+ reduced chemical formula
2414
+ """
2415
+ unitCellFormula: Optional[str] = None
2416
+ """
2417
+ chemical formula based on the number of atoms of each element in the supercell
2418
+ """
2419
+ basis: BasisSchema43 = Field(..., title="basis schema")
2420
+ lattice: LatticeSchema42 = Field(..., title="lattice schema")
2421
+ derivedProperties: Optional[List[DerivedPropertiesSchema42]] = Field(None, title="derived properties schema")
2422
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
2423
+ """
2424
+ information about a database source
2425
+ """
2426
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
2427
+ """
2428
+ file source with the information inside
2429
+ """
2430
+ scaledHash: Optional[str] = None
2431
+ """
2432
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
2433
+ """
2434
+ icsdId: Optional[int] = None
2435
+ """
2436
+ Corresponding ICSD id of the material
2437
+ """
2438
+ isNonPeriodic: Optional[bool] = None
2439
+ """
2440
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
2441
+ """
2442
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema42]] = None
2443
+ field_id: Optional[str] = Field(None, alias="_id")
2444
+ """
2445
+ entity identity
2446
+ """
2447
+ slug: Optional[str] = None
2448
+ """
2449
+ entity slug
2450
+ """
2451
+ systemName: Optional[str] = None
2452
+ schemaVersion: Optional[str] = "2022.8.16"
2453
+ """
2454
+ entity's schema version. Used to distinct between different schemas.
2455
+ """
2456
+ name: Optional[str] = None
2457
+ """
2458
+ entity name
2459
+ """
2460
+ isDefault: Optional[bool] = False
2461
+ """
2462
+ Identifies that entity is defaultable
2463
+ """
2464
+ metadata: Optional[Dict[str, Any]] = None
2465
+
2466
+
2467
+ class AtomicLayersUniqueRepeatedSchema16(BaseModel):
2468
+ termination_top: TerminationSchema18 = Field(..., title="Termination Schema")
2469
+ """
2470
+ Defines a specific termination of a slab
2471
+ """
2472
+ number_of_repetitions: conint(ge=1)
2473
+ """
2474
+ Number of repetitions of the unique atomic layers
2475
+ """
2476
+ miller_indices: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
2477
+ """
2478
+ Miller indices [h, k, l] defining crystallographic planes
2479
+ """
2480
+ crystal: CrystalSchema42 = Field(..., title="Crystal Schema")
2481
+ """
2482
+ A crystal structure, referencing the base material schema
2483
+ """
2484
+ use_conventional_cell: Optional[bool] = True
2485
+ """
2486
+ Use the conventional cell for the crystal structure
2487
+ """
2488
+
2489
+
2490
+ class Value94(Enum):
2491
+ H = "H"
2492
+ He = "He"
2493
+ Li = "Li"
2494
+ Be = "Be"
2495
+ B = "B"
2496
+ C = "C"
2497
+ N = "N"
2498
+ O = "O"
2499
+ F = "F"
2500
+ Ne = "Ne"
2501
+ Na = "Na"
2502
+ Mg = "Mg"
2503
+ Al = "Al"
2504
+ Si = "Si"
2505
+ P = "P"
2506
+ S = "S"
2507
+ Cl = "Cl"
2508
+ Ar = "Ar"
2509
+ K = "K"
2510
+ Ca = "Ca"
2511
+ Sc = "Sc"
2512
+ Ti = "Ti"
2513
+ V = "V"
2514
+ Cr = "Cr"
2515
+ Mn = "Mn"
2516
+ Fe = "Fe"
2517
+ Co = "Co"
2518
+ Ni = "Ni"
2519
+ Cu = "Cu"
2520
+ Zn = "Zn"
2521
+ Ga = "Ga"
2522
+ Ge = "Ge"
2523
+ As = "As"
2524
+ Se = "Se"
2525
+ Br = "Br"
2526
+ Kr = "Kr"
2527
+ Rb = "Rb"
2528
+ Sr = "Sr"
2529
+ Y = "Y"
2530
+ Zr = "Zr"
2531
+ Nb = "Nb"
2532
+ Mo = "Mo"
2533
+ Tc = "Tc"
2534
+ Ru = "Ru"
2535
+ Rh = "Rh"
2536
+ Pd = "Pd"
2537
+ Ag = "Ag"
2538
+ Cd = "Cd"
2539
+ In = "In"
2540
+ Sn = "Sn"
2541
+ Sb = "Sb"
2542
+ Te = "Te"
2543
+ I = "I"
2544
+ Xe = "Xe"
2545
+ Cs = "Cs"
2546
+ Ba = "Ba"
2547
+ La = "La"
2548
+ Ce = "Ce"
2549
+ Pr = "Pr"
2550
+ Nd = "Nd"
2551
+ Pm = "Pm"
2552
+ Sm = "Sm"
2553
+ Eu = "Eu"
2554
+ Gd = "Gd"
2555
+ Tb = "Tb"
2556
+ Dy = "Dy"
2557
+ Ho = "Ho"
2558
+ Er = "Er"
2559
+ Tm = "Tm"
2560
+ Yb = "Yb"
2561
+ Lu = "Lu"
2562
+ Hf = "Hf"
2563
+ Ta = "Ta"
2564
+ W = "W"
2565
+ Re = "Re"
2566
+ Os = "Os"
2567
+ Ir = "Ir"
2568
+ Pt = "Pt"
2569
+ Au = "Au"
2570
+ Hg = "Hg"
2571
+ Tl = "Tl"
2572
+ Pb = "Pb"
2573
+ Bi = "Bi"
2574
+ Po = "Po"
2575
+ At = "At"
2576
+ Rn = "Rn"
2577
+ Fr = "Fr"
2578
+ Ra = "Ra"
2579
+ Ac = "Ac"
2580
+ Th = "Th"
2581
+ Pa = "Pa"
2582
+ U = "U"
2583
+ Np = "Np"
2584
+ Pu = "Pu"
2585
+ Am = "Am"
2586
+ Cm = "Cm"
2587
+ Bk = "Bk"
2588
+ Cf = "Cf"
2589
+ Es = "Es"
2590
+ Fm = "Fm"
2591
+ Md = "Md"
2592
+ No = "No"
2593
+ Lr = "Lr"
2594
+ Rf = "Rf"
2595
+ Db = "Db"
2596
+ Sg = "Sg"
2597
+ Bh = "Bh"
2598
+ Hs = "Hs"
2599
+ Mt = "Mt"
2600
+ Ds = "Ds"
2601
+ Rg = "Rg"
2602
+ Cn = "Cn"
2603
+ Nh = "Nh"
2604
+ Fl = "Fl"
2605
+ Mc = "Mc"
2606
+ Lv = "Lv"
2607
+ Ts = "Ts"
2608
+ Og = "Og"
2609
+
2610
+
2611
+ class Value95(Enum):
2612
+ X = "X"
2613
+ Vac = "Vac"
2614
+
2615
+
2616
+ class AtomicElementSchema46(BaseModel):
2617
+ value: Union[Value94, Value95]
2618
+ """
2619
+ All elements, including extra elements
2620
+ """
2621
+ id: int
2622
+ """
2623
+ integer id of this entry
2624
+ """
2625
+
2626
+
2627
+ class BasisSchema44(BaseModel):
2628
+ elements: List[AtomicElementSchema46] = Field(..., title="atomic elements schema")
2629
+ """
2630
+ atomic elements schema
2631
+ """
2632
+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
2633
+ """
2634
+ atomic coordinates schema
2635
+ """
2636
+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
2637
+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
2638
+ """
2639
+ atomic labels schema
2640
+ """
2641
+
2642
+
2643
+ class LatticeVectorsSchema43(BaseModel):
2644
+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
2645
+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
2646
+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
2647
+ alat: Optional[float] = 1
2648
+ """
2649
+ lattice parameter for fractional coordinates
2650
+ """
2651
+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
2652
+
2653
+
2654
+ class LatticeUnitsSchema43(BaseModel):
2655
+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
2656
+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
2657
+
2658
+
2659
+ class LatticeSchema43(BaseModel):
2660
+ a: float
2661
+ """
2662
+ length of the first lattice vector
2663
+ """
2664
+ b: float
2665
+ """
2666
+ length of the second lattice vector
2667
+ """
2668
+ c: float
2669
+ """
2670
+ length of the third lattice vector
2671
+ """
2672
+ alpha: float
2673
+ """
2674
+ angle between first and second lattice vector
2675
+ """
2676
+ beta: float
2677
+ """
2678
+ angle between second and third lattice vector
2679
+ """
2680
+ gamma: float
2681
+ """
2682
+ angle between first and third lattice vector
2683
+ """
2684
+ vectors: Optional[LatticeVectorsSchema43] = Field(None, title="lattice vectors schema")
2685
+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
2686
+ units: Optional[LatticeUnitsSchema43] = Field(
2687
+ default_factory=lambda: LatticeUnitsSchema43.model_validate({"length": "angstrom", "angle": "degree"}),
2688
+ title="Lattice units schema",
2689
+ )
2690
+
2691
+
2692
+ class Name351(Enum):
2693
+ volume = "volume"
2694
+
2695
+
2696
+ class Units138(Enum):
2697
+ angstrom_3 = "angstrom^3"
2698
+
2699
+
2700
+ class VolumeSchema43(BaseModel):
2701
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
2702
+ units: Optional[Units138] = None
2703
+ value: float
2704
+
2705
+
2706
+ class Name352(Enum):
2707
+ density = "density"
2708
+
2709
+
2710
+ class Units139(Enum):
2711
+ g_cm_3 = "g/cm^3"
2712
+
2713
+
2714
+ class DensitySchema43(BaseModel):
2715
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
2716
+ units: Optional[Units139] = None
2717
+ value: float
2718
+
2719
+
2720
+ class Units140(Enum):
2721
+ angstrom = "angstrom"
2722
+
2723
+
2724
+ class ScalarSchema44(BaseModel):
2725
+ units: Optional[Units140] = None
2726
+ value: float
2727
+
2728
+
2729
+ class Name353(Enum):
2730
+ symmetry = "symmetry"
2731
+
2732
+
2733
+ class SymmetrySchema43(BaseModel):
2734
+ pointGroupSymbol: Optional[str] = None
2735
+ """
2736
+ point group symbol in Schoenflies notation
2737
+ """
2738
+ spaceGroupSymbol: Optional[str] = None
2739
+ """
2740
+ space group symbol in Hermann–Mauguin notation
2741
+ """
2742
+ tolerance: Optional[ScalarSchema44] = Field(None, title="scalar schema")
2743
+ """
2744
+ tolerance used for symmetry calculation
2745
+ """
2746
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
2747
+
2748
+
2749
+ class Name354(Enum):
2750
+ elemental_ratio = "elemental_ratio"
2751
+
2752
+
2753
+ class ElementalRatio43(BaseModel):
2754
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
2755
+ value: confloat(ge=0.0, le=1.0)
2756
+ element: Optional[str] = None
2757
+ """
2758
+ the element this ratio is for
2759
+ """
2760
+
2761
+
2762
+ class Name355(Enum):
2763
+ p_norm = "p-norm"
2764
+
2765
+
2766
+ class PNorm43(BaseModel):
2767
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
2768
+ degree: Optional[int] = None
2769
+ """
2770
+ degree of the dimensionality of the norm
2771
+ """
2772
+ value: float
2773
+
2774
+
2775
+ class Name356(Enum):
2776
+ inchi = "inchi"
2777
+
2778
+
2779
+ class InChIRepresentationSchema43(BaseModel):
2780
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
2781
+ value: str
2782
+
2783
+
2784
+ class Name357(Enum):
2785
+ inchi_key = "inchi_key"
2786
+
2787
+
2788
+ class InChIKeyRepresentationSchema43(BaseModel):
2789
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
2790
+ value: str
2791
+
2792
+
2793
+ class DerivedPropertiesSchema43(
2794
+ RootModel[
2795
+ Union[
2796
+ VolumeSchema43,
2797
+ DensitySchema43,
2798
+ SymmetrySchema43,
2799
+ ElementalRatio43,
2800
+ PNorm43,
2801
+ InChIRepresentationSchema43,
2802
+ InChIKeyRepresentationSchema43,
2803
+ ]
2804
+ ]
2805
+ ):
2806
+ root: Union[
2807
+ VolumeSchema43,
2808
+ DensitySchema43,
2809
+ SymmetrySchema43,
2810
+ ElementalRatio43,
2811
+ PNorm43,
2812
+ InChIRepresentationSchema43,
2813
+ InChIKeyRepresentationSchema43,
2814
+ ] = Field(..., discriminator="name")
2815
+
2816
+
2817
+ class Name358(Enum):
2818
+ default = "default"
2819
+ atomsTooClose = "atomsTooClose"
2820
+ atomsOverlap = "atomsOverlap"
2821
+
2822
+
2823
+ class MaterialConsistencyCheckSchema43(BaseModel):
2824
+ name: Name358
2825
+ """
2826
+ Name of the consistency check that is performed, which is listed in an enum.
2827
+ """
2828
+ key: str
2829
+ """
2830
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
2831
+ """
2832
+ severity: Severity
2833
+ """
2834
+ Severity level of the problem, which is used in UI to differentiate.
2835
+ """
2836
+ message: str
2837
+ """
2838
+ Message generated by the consistency check describing the problem.
2839
+ """
2840
+
2841
+
2842
+ class CrystalSchema43(BaseModel):
2843
+ formula: Optional[str] = None
2844
+ """
2845
+ reduced chemical formula
2846
+ """
2847
+ unitCellFormula: Optional[str] = None
2848
+ """
2849
+ chemical formula based on the number of atoms of each element in the supercell
2850
+ """
2851
+ basis: BasisSchema44 = Field(..., title="basis schema")
2852
+ lattice: LatticeSchema43 = Field(..., title="lattice schema")
2853
+ derivedProperties: Optional[List[DerivedPropertiesSchema43]] = Field(None, title="derived properties schema")
2854
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
2855
+ """
2856
+ information about a database source
2857
+ """
2858
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
2859
+ """
2860
+ file source with the information inside
2861
+ """
2862
+ scaledHash: Optional[str] = None
2863
+ """
2864
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
2865
+ """
2866
+ icsdId: Optional[int] = None
2867
+ """
2868
+ Corresponding ICSD id of the material
2869
+ """
2870
+ isNonPeriodic: Optional[bool] = None
2871
+ """
2872
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
2873
+ """
2874
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema43]] = None
2875
+ field_id: Optional[str] = Field(None, alias="_id")
2876
+ """
2877
+ entity identity
2878
+ """
2879
+ slug: Optional[str] = None
2880
+ """
2881
+ entity slug
2882
+ """
2883
+ systemName: Optional[str] = None
2884
+ schemaVersion: Optional[str] = "2022.8.16"
2885
+ """
2886
+ entity's schema version. Used to distinct between different schemas.
2887
+ """
2888
+ name: Optional[str] = None
2889
+ """
2890
+ entity name
2891
+ """
2892
+ isDefault: Optional[bool] = False
2893
+ """
2894
+ Identifies that entity is defaultable
2895
+ """
2896
+ metadata: Optional[Dict[str, Any]] = None
2897
+
2898
+
2899
+ class VacuumConfigurationSchema20(BaseModel):
2900
+ direction: AxisEnum = Field(..., title="Axis Enum")
2901
+ """
2902
+ Enum for axis types
2903
+ """
2904
+ size: Optional[confloat(ge=0.0)] = 10
2905
+ """
2906
+ Size of the vacuum slab in angstroms
2907
+ """
2908
+ crystal: CrystalSchema43 = Field(..., title="Crystal Schema")
2909
+ """
2910
+ A crystal structure, referencing the base material schema
2911
+ """
2912
+
2913
+
2914
+ class SlabConfigurationSchema10(BaseModel):
2915
+ stack_components: List[Union[AtomicLayersUniqueRepeatedSchema16, VacuumConfigurationSchema20]] = Field(
2916
+ ..., max_length=2, min_length=2
2917
+ )
2918
+ direction: Optional[AxisEnum] = Field("z", title="Axis Enum")
2919
+ """
2920
+ Enum for axis types
2921
+ """
2922
+ gaps: Optional[List[ObjectWithId]] = None
2923
+ """
2924
+ Gap distances between stack components as an array of objects with id and value
2925
+ """
2926
+
2927
+
2928
+ class TerminationSchema19(BaseModel):
2929
+ chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = Field(
2930
+ ..., title="Chemical Elements"
2931
+ )
2932
+ """
2933
+ Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
2934
+ """
2935
+ space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
2936
+ """
2937
+ Space group symmetry designation for the termination
2938
+ """
2939
+
2940
+
2941
+ class Value96(Enum):
2942
+ H = "H"
2943
+ He = "He"
2944
+ Li = "Li"
2945
+ Be = "Be"
2946
+ B = "B"
2947
+ C = "C"
2948
+ N = "N"
2949
+ O = "O"
2950
+ F = "F"
2951
+ Ne = "Ne"
2952
+ Na = "Na"
2953
+ Mg = "Mg"
2954
+ Al = "Al"
2955
+ Si = "Si"
2956
+ P = "P"
2957
+ S = "S"
2958
+ Cl = "Cl"
2959
+ Ar = "Ar"
2960
+ K = "K"
2961
+ Ca = "Ca"
2962
+ Sc = "Sc"
2963
+ Ti = "Ti"
2964
+ V = "V"
2965
+ Cr = "Cr"
2966
+ Mn = "Mn"
2967
+ Fe = "Fe"
2968
+ Co = "Co"
2969
+ Ni = "Ni"
2970
+ Cu = "Cu"
2971
+ Zn = "Zn"
2972
+ Ga = "Ga"
2973
+ Ge = "Ge"
2974
+ As = "As"
2975
+ Se = "Se"
2976
+ Br = "Br"
2977
+ Kr = "Kr"
2978
+ Rb = "Rb"
2979
+ Sr = "Sr"
2980
+ Y = "Y"
2981
+ Zr = "Zr"
2982
+ Nb = "Nb"
2983
+ Mo = "Mo"
2984
+ Tc = "Tc"
2985
+ Ru = "Ru"
2986
+ Rh = "Rh"
2987
+ Pd = "Pd"
2988
+ Ag = "Ag"
2989
+ Cd = "Cd"
2990
+ In = "In"
2991
+ Sn = "Sn"
2992
+ Sb = "Sb"
2993
+ Te = "Te"
2994
+ I = "I"
2995
+ Xe = "Xe"
2996
+ Cs = "Cs"
2997
+ Ba = "Ba"
2998
+ La = "La"
2999
+ Ce = "Ce"
3000
+ Pr = "Pr"
3001
+ Nd = "Nd"
3002
+ Pm = "Pm"
3003
+ Sm = "Sm"
3004
+ Eu = "Eu"
3005
+ Gd = "Gd"
3006
+ Tb = "Tb"
3007
+ Dy = "Dy"
3008
+ Ho = "Ho"
3009
+ Er = "Er"
3010
+ Tm = "Tm"
3011
+ Yb = "Yb"
3012
+ Lu = "Lu"
3013
+ Hf = "Hf"
3014
+ Ta = "Ta"
3015
+ W = "W"
3016
+ Re = "Re"
3017
+ Os = "Os"
3018
+ Ir = "Ir"
3019
+ Pt = "Pt"
3020
+ Au = "Au"
3021
+ Hg = "Hg"
3022
+ Tl = "Tl"
3023
+ Pb = "Pb"
3024
+ Bi = "Bi"
3025
+ Po = "Po"
3026
+ At = "At"
3027
+ Rn = "Rn"
3028
+ Fr = "Fr"
3029
+ Ra = "Ra"
3030
+ Ac = "Ac"
3031
+ Th = "Th"
3032
+ Pa = "Pa"
3033
+ U = "U"
3034
+ Np = "Np"
3035
+ Pu = "Pu"
3036
+ Am = "Am"
3037
+ Cm = "Cm"
3038
+ Bk = "Bk"
3039
+ Cf = "Cf"
3040
+ Es = "Es"
3041
+ Fm = "Fm"
3042
+ Md = "Md"
3043
+ No = "No"
3044
+ Lr = "Lr"
3045
+ Rf = "Rf"
3046
+ Db = "Db"
3047
+ Sg = "Sg"
3048
+ Bh = "Bh"
3049
+ Hs = "Hs"
3050
+ Mt = "Mt"
3051
+ Ds = "Ds"
3052
+ Rg = "Rg"
3053
+ Cn = "Cn"
3054
+ Nh = "Nh"
3055
+ Fl = "Fl"
3056
+ Mc = "Mc"
3057
+ Lv = "Lv"
3058
+ Ts = "Ts"
3059
+ Og = "Og"
3060
+
3061
+
3062
+ class Value97(Enum):
3063
+ X = "X"
3064
+ Vac = "Vac"
3065
+
3066
+
3067
+ class AtomicElementSchema47(BaseModel):
3068
+ value: Union[Value96, Value97]
3069
+ """
3070
+ All elements, including extra elements
3071
+ """
3072
+ id: int
3073
+ """
3074
+ integer id of this entry
3075
+ """
3076
+
3077
+
3078
+ class BasisSchema45(BaseModel):
3079
+ elements: List[AtomicElementSchema47] = Field(..., title="atomic elements schema")
3080
+ """
3081
+ atomic elements schema
3082
+ """
3083
+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
3084
+ """
3085
+ atomic coordinates schema
3086
+ """
3087
+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
3088
+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
3089
+ """
3090
+ atomic labels schema
3091
+ """
3092
+
3093
+
3094
+ class LatticeVectorsSchema44(BaseModel):
3095
+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
3096
+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
3097
+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
3098
+ alat: Optional[float] = 1
3099
+ """
3100
+ lattice parameter for fractional coordinates
3101
+ """
3102
+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
3103
+
3104
+
3105
+ class LatticeUnitsSchema44(BaseModel):
3106
+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
3107
+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
3108
+
3109
+
3110
+ class LatticeSchema44(BaseModel):
3111
+ a: float
3112
+ """
3113
+ length of the first lattice vector
3114
+ """
3115
+ b: float
3116
+ """
3117
+ length of the second lattice vector
3118
+ """
3119
+ c: float
3120
+ """
3121
+ length of the third lattice vector
3122
+ """
3123
+ alpha: float
3124
+ """
3125
+ angle between first and second lattice vector
3126
+ """
3127
+ beta: float
3128
+ """
3129
+ angle between second and third lattice vector
3130
+ """
3131
+ gamma: float
3132
+ """
3133
+ angle between first and third lattice vector
3134
+ """
3135
+ vectors: Optional[LatticeVectorsSchema44] = Field(None, title="lattice vectors schema")
3136
+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
3137
+ units: Optional[LatticeUnitsSchema44] = Field(
3138
+ default_factory=lambda: LatticeUnitsSchema44.model_validate({"length": "angstrom", "angle": "degree"}),
3139
+ title="Lattice units schema",
3140
+ )
3141
+
3142
+
3143
+ class Name359(Enum):
3144
+ volume = "volume"
3145
+
3146
+
3147
+ class Units141(Enum):
3148
+ angstrom_3 = "angstrom^3"
3149
+
3150
+
3151
+ class VolumeSchema44(BaseModel):
3152
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
3153
+ units: Optional[Units141] = None
3154
+ value: float
3155
+
3156
+
3157
+ class Name360(Enum):
3158
+ density = "density"
3159
+
3160
+
3161
+ class Units142(Enum):
3162
+ g_cm_3 = "g/cm^3"
3163
+
3164
+
3165
+ class DensitySchema44(BaseModel):
3166
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
3167
+ units: Optional[Units142] = None
3168
+ value: float
3169
+
3170
+
3171
+ class Units143(Enum):
3172
+ angstrom = "angstrom"
3173
+
3174
+
3175
+ class ScalarSchema45(BaseModel):
3176
+ units: Optional[Units143] = None
3177
+ value: float
3178
+
3179
+
3180
+ class Name361(Enum):
3181
+ symmetry = "symmetry"
3182
+
3183
+
3184
+ class SymmetrySchema44(BaseModel):
3185
+ pointGroupSymbol: Optional[str] = None
3186
+ """
3187
+ point group symbol in Schoenflies notation
3188
+ """
3189
+ spaceGroupSymbol: Optional[str] = None
3190
+ """
3191
+ space group symbol in Hermann–Mauguin notation
3192
+ """
3193
+ tolerance: Optional[ScalarSchema45] = Field(None, title="scalar schema")
3194
+ """
3195
+ tolerance used for symmetry calculation
3196
+ """
3197
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
3198
+
3199
+
3200
+ class Name362(Enum):
3201
+ elemental_ratio = "elemental_ratio"
3202
+
3203
+
3204
+ class ElementalRatio44(BaseModel):
3205
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
3206
+ value: confloat(ge=0.0, le=1.0)
3207
+ element: Optional[str] = None
3208
+ """
3209
+ the element this ratio is for
3210
+ """
3211
+
3212
+
3213
+ class Name363(Enum):
3214
+ p_norm = "p-norm"
3215
+
3216
+
3217
+ class PNorm44(BaseModel):
3218
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
3219
+ degree: Optional[int] = None
3220
+ """
3221
+ degree of the dimensionality of the norm
3222
+ """
3223
+ value: float
3224
+
3225
+
3226
+ class Name364(Enum):
3227
+ inchi = "inchi"
3228
+
3229
+
3230
+ class InChIRepresentationSchema44(BaseModel):
3231
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
3232
+ value: str
3233
+
3234
+
3235
+ class Name365(Enum):
3236
+ inchi_key = "inchi_key"
3237
+
3238
+
3239
+ class InChIKeyRepresentationSchema44(BaseModel):
3240
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
3241
+ value: str
3242
+
3243
+
3244
+ class DerivedPropertiesSchema44(
3245
+ RootModel[
3246
+ Union[
3247
+ VolumeSchema44,
3248
+ DensitySchema44,
3249
+ SymmetrySchema44,
3250
+ ElementalRatio44,
3251
+ PNorm44,
3252
+ InChIRepresentationSchema44,
3253
+ InChIKeyRepresentationSchema44,
3254
+ ]
3255
+ ]
3256
+ ):
3257
+ root: Union[
3258
+ VolumeSchema44,
3259
+ DensitySchema44,
3260
+ SymmetrySchema44,
3261
+ ElementalRatio44,
3262
+ PNorm44,
3263
+ InChIRepresentationSchema44,
3264
+ InChIKeyRepresentationSchema44,
3265
+ ] = Field(..., discriminator="name")
3266
+
3267
+
3268
+ class Name366(Enum):
3269
+ default = "default"
3270
+ atomsTooClose = "atomsTooClose"
3271
+ atomsOverlap = "atomsOverlap"
3272
+
3273
+
3274
+ class MaterialConsistencyCheckSchema44(BaseModel):
3275
+ name: Name366
3276
+ """
3277
+ Name of the consistency check that is performed, which is listed in an enum.
3278
+ """
3279
+ key: str
3280
+ """
3281
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
3282
+ """
3283
+ severity: Severity
3284
+ """
3285
+ Severity level of the problem, which is used in UI to differentiate.
3286
+ """
3287
+ message: str
3288
+ """
3289
+ Message generated by the consistency check describing the problem.
3290
+ """
3291
+
3292
+
3293
+ class CrystalSchema44(BaseModel):
3294
+ formula: Optional[str] = None
3295
+ """
3296
+ reduced chemical formula
3297
+ """
3298
+ unitCellFormula: Optional[str] = None
3299
+ """
3300
+ chemical formula based on the number of atoms of each element in the supercell
3301
+ """
3302
+ basis: BasisSchema45 = Field(..., title="basis schema")
3303
+ lattice: LatticeSchema44 = Field(..., title="lattice schema")
3304
+ derivedProperties: Optional[List[DerivedPropertiesSchema44]] = Field(None, title="derived properties schema")
3305
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
3306
+ """
3307
+ information about a database source
3308
+ """
3309
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
3310
+ """
3311
+ file source with the information inside
3312
+ """
3313
+ scaledHash: Optional[str] = None
3314
+ """
3315
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
3316
+ """
3317
+ icsdId: Optional[int] = None
3318
+ """
3319
+ Corresponding ICSD id of the material
3320
+ """
3321
+ isNonPeriodic: Optional[bool] = None
3322
+ """
3323
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
3324
+ """
3325
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema44]] = None
3326
+ field_id: Optional[str] = Field(None, alias="_id")
3327
+ """
3328
+ entity identity
3329
+ """
3330
+ slug: Optional[str] = None
3331
+ """
3332
+ entity slug
3333
+ """
3334
+ systemName: Optional[str] = None
3335
+ schemaVersion: Optional[str] = "2022.8.16"
3336
+ """
3337
+ entity's schema version. Used to distinct between different schemas.
3338
+ """
3339
+ name: Optional[str] = None
3340
+ """
3341
+ entity name
3342
+ """
3343
+ isDefault: Optional[bool] = False
3344
+ """
3345
+ Identifies that entity is defaultable
3346
+ """
3347
+ metadata: Optional[Dict[str, Any]] = None
3348
+
3349
+
3350
+ class AtomicLayersUniqueRepeatedSchema17(BaseModel):
3351
+ termination_top: TerminationSchema19 = Field(..., title="Termination Schema")
3352
+ """
3353
+ Defines a specific termination of a slab
3354
+ """
3355
+ number_of_repetitions: conint(ge=1)
3356
+ """
3357
+ Number of repetitions of the unique atomic layers
3358
+ """
3359
+ miller_indices: Optional[List[int]] = Field([0, 0, 1], max_length=3, min_length=3, title="Miller Indices Schema")
3360
+ """
3361
+ Miller indices [h, k, l] defining crystallographic planes
3362
+ """
3363
+ crystal: CrystalSchema44 = Field(..., title="Crystal Schema")
3364
+ """
3365
+ A crystal structure, referencing the base material schema
3366
+ """
3367
+ use_conventional_cell: Optional[bool] = True
3368
+ """
3369
+ Use the conventional cell for the crystal structure
3370
+ """
3371
+
3372
+
3373
+ class Value98(Enum):
3374
+ H = "H"
3375
+ He = "He"
3376
+ Li = "Li"
3377
+ Be = "Be"
3378
+ B = "B"
3379
+ C = "C"
3380
+ N = "N"
3381
+ O = "O"
3382
+ F = "F"
3383
+ Ne = "Ne"
3384
+ Na = "Na"
3385
+ Mg = "Mg"
3386
+ Al = "Al"
3387
+ Si = "Si"
3388
+ P = "P"
3389
+ S = "S"
3390
+ Cl = "Cl"
3391
+ Ar = "Ar"
3392
+ K = "K"
3393
+ Ca = "Ca"
3394
+ Sc = "Sc"
3395
+ Ti = "Ti"
3396
+ V = "V"
3397
+ Cr = "Cr"
3398
+ Mn = "Mn"
3399
+ Fe = "Fe"
3400
+ Co = "Co"
3401
+ Ni = "Ni"
3402
+ Cu = "Cu"
3403
+ Zn = "Zn"
3404
+ Ga = "Ga"
3405
+ Ge = "Ge"
3406
+ As = "As"
3407
+ Se = "Se"
3408
+ Br = "Br"
3409
+ Kr = "Kr"
3410
+ Rb = "Rb"
3411
+ Sr = "Sr"
3412
+ Y = "Y"
3413
+ Zr = "Zr"
3414
+ Nb = "Nb"
3415
+ Mo = "Mo"
3416
+ Tc = "Tc"
3417
+ Ru = "Ru"
3418
+ Rh = "Rh"
3419
+ Pd = "Pd"
3420
+ Ag = "Ag"
3421
+ Cd = "Cd"
3422
+ In = "In"
3423
+ Sn = "Sn"
3424
+ Sb = "Sb"
3425
+ Te = "Te"
3426
+ I = "I"
3427
+ Xe = "Xe"
3428
+ Cs = "Cs"
3429
+ Ba = "Ba"
3430
+ La = "La"
3431
+ Ce = "Ce"
3432
+ Pr = "Pr"
3433
+ Nd = "Nd"
3434
+ Pm = "Pm"
3435
+ Sm = "Sm"
3436
+ Eu = "Eu"
3437
+ Gd = "Gd"
3438
+ Tb = "Tb"
3439
+ Dy = "Dy"
3440
+ Ho = "Ho"
3441
+ Er = "Er"
3442
+ Tm = "Tm"
3443
+ Yb = "Yb"
3444
+ Lu = "Lu"
3445
+ Hf = "Hf"
3446
+ Ta = "Ta"
3447
+ W = "W"
3448
+ Re = "Re"
3449
+ Os = "Os"
3450
+ Ir = "Ir"
3451
+ Pt = "Pt"
3452
+ Au = "Au"
3453
+ Hg = "Hg"
3454
+ Tl = "Tl"
3455
+ Pb = "Pb"
3456
+ Bi = "Bi"
3457
+ Po = "Po"
3458
+ At = "At"
3459
+ Rn = "Rn"
3460
+ Fr = "Fr"
3461
+ Ra = "Ra"
3462
+ Ac = "Ac"
3463
+ Th = "Th"
3464
+ Pa = "Pa"
3465
+ U = "U"
3466
+ Np = "Np"
3467
+ Pu = "Pu"
3468
+ Am = "Am"
3469
+ Cm = "Cm"
3470
+ Bk = "Bk"
3471
+ Cf = "Cf"
3472
+ Es = "Es"
3473
+ Fm = "Fm"
3474
+ Md = "Md"
3475
+ No = "No"
3476
+ Lr = "Lr"
3477
+ Rf = "Rf"
3478
+ Db = "Db"
3479
+ Sg = "Sg"
3480
+ Bh = "Bh"
3481
+ Hs = "Hs"
3482
+ Mt = "Mt"
3483
+ Ds = "Ds"
3484
+ Rg = "Rg"
3485
+ Cn = "Cn"
3486
+ Nh = "Nh"
3487
+ Fl = "Fl"
3488
+ Mc = "Mc"
3489
+ Lv = "Lv"
3490
+ Ts = "Ts"
3491
+ Og = "Og"
3492
+
3493
+
3494
+ class Value99(Enum):
3495
+ X = "X"
3496
+ Vac = "Vac"
3497
+
3498
+
3499
+ class AtomicElementSchema48(BaseModel):
3500
+ value: Union[Value98, Value99]
3501
+ """
3502
+ All elements, including extra elements
3503
+ """
3504
+ id: int
3505
+ """
3506
+ integer id of this entry
3507
+ """
3508
+
3509
+
3510
+ class BasisSchema46(BaseModel):
3511
+ elements: List[AtomicElementSchema48] = Field(..., title="atomic elements schema")
3512
+ """
3513
+ atomic elements schema
3514
+ """
3515
+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
3516
+ """
3517
+ atomic coordinates schema
3518
+ """
3519
+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
3520
+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
3521
+ """
3522
+ atomic labels schema
3523
+ """
3524
+
3525
+
3526
+ class LatticeVectorsSchema45(BaseModel):
3527
+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
3528
+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
3529
+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
3530
+ alat: Optional[float] = 1
3531
+ """
3532
+ lattice parameter for fractional coordinates
3533
+ """
3534
+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
3535
+
3536
+
3537
+ class LatticeUnitsSchema45(BaseModel):
3538
+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
3539
+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
3540
+
3541
+
3542
+ class LatticeSchema45(BaseModel):
3543
+ a: float
3544
+ """
3545
+ length of the first lattice vector
3546
+ """
3547
+ b: float
3548
+ """
3549
+ length of the second lattice vector
3550
+ """
3551
+ c: float
3552
+ """
3553
+ length of the third lattice vector
3554
+ """
3555
+ alpha: float
3556
+ """
3557
+ angle between first and second lattice vector
3558
+ """
3559
+ beta: float
3560
+ """
3561
+ angle between second and third lattice vector
3562
+ """
3563
+ gamma: float
3564
+ """
3565
+ angle between first and third lattice vector
3566
+ """
3567
+ vectors: Optional[LatticeVectorsSchema45] = Field(None, title="lattice vectors schema")
3568
+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
3569
+ units: Optional[LatticeUnitsSchema45] = Field(
3570
+ default_factory=lambda: LatticeUnitsSchema45.model_validate({"length": "angstrom", "angle": "degree"}),
3571
+ title="Lattice units schema",
3572
+ )
3573
+
3574
+
3575
+ class Name367(Enum):
3576
+ volume = "volume"
3577
+
3578
+
3579
+ class Units144(Enum):
3580
+ angstrom_3 = "angstrom^3"
3581
+
3582
+
3583
+ class VolumeSchema45(BaseModel):
3584
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
3585
+ units: Optional[Units144] = None
3586
+ value: float
3587
+
3588
+
3589
+ class Name368(Enum):
3590
+ density = "density"
3591
+
3592
+
3593
+ class Units145(Enum):
3594
+ g_cm_3 = "g/cm^3"
3595
+
3596
+
3597
+ class DensitySchema45(BaseModel):
3598
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
3599
+ units: Optional[Units145] = None
3600
+ value: float
3601
+
3602
+
3603
+ class Units146(Enum):
3604
+ angstrom = "angstrom"
3605
+
3606
+
3607
+ class ScalarSchema46(BaseModel):
3608
+ units: Optional[Units146] = None
3609
+ value: float
3610
+
3611
+
3612
+ class Name369(Enum):
3613
+ symmetry = "symmetry"
3614
+
3615
+
3616
+ class SymmetrySchema45(BaseModel):
3617
+ pointGroupSymbol: Optional[str] = None
3618
+ """
3619
+ point group symbol in Schoenflies notation
3620
+ """
3621
+ spaceGroupSymbol: Optional[str] = None
3622
+ """
3623
+ space group symbol in Hermann–Mauguin notation
3624
+ """
3625
+ tolerance: Optional[ScalarSchema46] = Field(None, title="scalar schema")
3626
+ """
3627
+ tolerance used for symmetry calculation
3628
+ """
3629
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
3630
+
3631
+
3632
+ class Name370(Enum):
3633
+ elemental_ratio = "elemental_ratio"
3634
+
3635
+
3636
+ class ElementalRatio45(BaseModel):
3637
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
3638
+ value: confloat(ge=0.0, le=1.0)
3639
+ element: Optional[str] = None
3640
+ """
3641
+ the element this ratio is for
3642
+ """
3643
+
3644
+
3645
+ class Name371(Enum):
3646
+ p_norm = "p-norm"
3647
+
3648
+
3649
+ class PNorm45(BaseModel):
3650
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
3651
+ degree: Optional[int] = None
3652
+ """
3653
+ degree of the dimensionality of the norm
3654
+ """
3655
+ value: float
3656
+
3657
+
3658
+ class Name372(Enum):
3659
+ inchi = "inchi"
3660
+
3661
+
3662
+ class InChIRepresentationSchema45(BaseModel):
3663
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
3664
+ value: str
3665
+
3666
+
3667
+ class Name373(Enum):
3668
+ inchi_key = "inchi_key"
3669
+
3670
+
3671
+ class InChIKeyRepresentationSchema45(BaseModel):
3672
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
3673
+ value: str
3674
+
3675
+
3676
+ class DerivedPropertiesSchema45(
3677
+ RootModel[
3678
+ Union[
3679
+ VolumeSchema45,
3680
+ DensitySchema45,
3681
+ SymmetrySchema45,
3682
+ ElementalRatio45,
3683
+ PNorm45,
3684
+ InChIRepresentationSchema45,
3685
+ InChIKeyRepresentationSchema45,
3686
+ ]
3687
+ ]
3688
+ ):
3689
+ root: Union[
3690
+ VolumeSchema45,
3691
+ DensitySchema45,
3692
+ SymmetrySchema45,
3693
+ ElementalRatio45,
3694
+ PNorm45,
3695
+ InChIRepresentationSchema45,
3696
+ InChIKeyRepresentationSchema45,
3697
+ ] = Field(..., discriminator="name")
3698
+
3699
+
3700
+ class Name374(Enum):
3701
+ default = "default"
3702
+ atomsTooClose = "atomsTooClose"
3703
+ atomsOverlap = "atomsOverlap"
3704
+
3705
+
3706
+ class MaterialConsistencyCheckSchema45(BaseModel):
3707
+ name: Name374
3708
+ """
3709
+ Name of the consistency check that is performed, which is listed in an enum.
3710
+ """
3711
+ key: str
3712
+ """
3713
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
3714
+ """
3715
+ severity: Severity
3716
+ """
3717
+ Severity level of the problem, which is used in UI to differentiate.
3718
+ """
3719
+ message: str
3720
+ """
3721
+ Message generated by the consistency check describing the problem.
3722
+ """
3723
+
3724
+
3725
+ class CrystalSchema45(BaseModel):
3726
+ formula: Optional[str] = None
3727
+ """
3728
+ reduced chemical formula
3729
+ """
3730
+ unitCellFormula: Optional[str] = None
3731
+ """
3732
+ chemical formula based on the number of atoms of each element in the supercell
3733
+ """
3734
+ basis: BasisSchema46 = Field(..., title="basis schema")
3735
+ lattice: LatticeSchema45 = Field(..., title="lattice schema")
3736
+ derivedProperties: Optional[List[DerivedPropertiesSchema45]] = Field(None, title="derived properties schema")
3737
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
3738
+ """
3739
+ information about a database source
3740
+ """
3741
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
3742
+ """
3743
+ file source with the information inside
3744
+ """
3745
+ scaledHash: Optional[str] = None
3746
+ """
3747
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
3748
+ """
3749
+ icsdId: Optional[int] = None
3750
+ """
3751
+ Corresponding ICSD id of the material
3752
+ """
3753
+ isNonPeriodic: Optional[bool] = None
3754
+ """
3755
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
3756
+ """
3757
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema45]] = None
3758
+ field_id: Optional[str] = Field(None, alias="_id")
3759
+ """
3760
+ entity identity
3761
+ """
3762
+ slug: Optional[str] = None
3763
+ """
3764
+ entity slug
3765
+ """
3766
+ systemName: Optional[str] = None
3767
+ schemaVersion: Optional[str] = "2022.8.16"
3768
+ """
3769
+ entity's schema version. Used to distinct between different schemas.
3770
+ """
3771
+ name: Optional[str] = None
3772
+ """
3773
+ entity name
3774
+ """
3775
+ isDefault: Optional[bool] = False
3776
+ """
3777
+ Identifies that entity is defaultable
3778
+ """
3779
+ metadata: Optional[Dict[str, Any]] = None
3780
+
3781
+
3782
+ class VacuumConfigurationSchema21(BaseModel):
3783
+ direction: AxisEnum = Field(..., title="Axis Enum")
3784
+ """
3785
+ Enum for axis types
3786
+ """
3787
+ size: Optional[confloat(ge=0.0)] = 10
3788
+ """
3789
+ Size of the vacuum slab in angstroms
3790
+ """
3791
+ crystal: CrystalSchema45 = Field(..., title="Crystal Schema")
3792
+ """
3793
+ A crystal structure, referencing the base material schema
3794
+ """
3795
+
3796
+
3797
+ class SlabStrainedSupercellConfigurationSchema5(BaseModel):
3798
+ xy_supercell_matrix: Optional[List[SupercellMatrix2DSchemaItem]] = Field(
3799
+ default_factory=lambda: [SupercellMatrix2DSchemaItem.model_validate(v) for v in [[1, 0], [0, 1]]],
3800
+ max_length=2,
3801
+ min_length=2,
3802
+ title="Supercell Matrix 2D Schema",
3803
+ )
3804
+ """
3805
+ Supercell matrix for xy plane transformations
3806
+ """
3807
+ strain_matrix: List[ArrayOf3NumberElementsSchema] = Field(
3808
+ ..., max_length=3, min_length=3, title="matrix 3x3 schema"
3809
+ )
3810
+ stack_components: List[Union[AtomicLayersUniqueRepeatedSchema17, VacuumConfigurationSchema21]] = Field(
3811
+ ..., max_length=2, min_length=2
3812
+ )
3813
+ direction: Optional[AxisEnum] = Field("z", title="Axis Enum")
3814
+ """
3815
+ Enum for axis types
3816
+ """
3817
+ gaps: Optional[List[ObjectWithId]] = None
3818
+ """
3819
+ Gap distances between stack components as an array of objects with id and value
3820
+ """
3821
+
3822
+
3823
+ class Value100(Enum):
3824
+ H = "H"
3825
+ He = "He"
3826
+ Li = "Li"
3827
+ Be = "Be"
3828
+ B = "B"
3829
+ C = "C"
3830
+ N = "N"
3831
+ O = "O"
3832
+ F = "F"
3833
+ Ne = "Ne"
3834
+ Na = "Na"
3835
+ Mg = "Mg"
3836
+ Al = "Al"
3837
+ Si = "Si"
3838
+ P = "P"
3839
+ S = "S"
3840
+ Cl = "Cl"
3841
+ Ar = "Ar"
3842
+ K = "K"
3843
+ Ca = "Ca"
3844
+ Sc = "Sc"
3845
+ Ti = "Ti"
3846
+ V = "V"
3847
+ Cr = "Cr"
3848
+ Mn = "Mn"
3849
+ Fe = "Fe"
3850
+ Co = "Co"
3851
+ Ni = "Ni"
3852
+ Cu = "Cu"
3853
+ Zn = "Zn"
3854
+ Ga = "Ga"
3855
+ Ge = "Ge"
3856
+ As = "As"
3857
+ Se = "Se"
3858
+ Br = "Br"
3859
+ Kr = "Kr"
3860
+ Rb = "Rb"
3861
+ Sr = "Sr"
3862
+ Y = "Y"
3863
+ Zr = "Zr"
3864
+ Nb = "Nb"
3865
+ Mo = "Mo"
3866
+ Tc = "Tc"
3867
+ Ru = "Ru"
3868
+ Rh = "Rh"
3869
+ Pd = "Pd"
3870
+ Ag = "Ag"
3871
+ Cd = "Cd"
3872
+ In = "In"
3873
+ Sn = "Sn"
3874
+ Sb = "Sb"
3875
+ Te = "Te"
3876
+ I = "I"
3877
+ Xe = "Xe"
3878
+ Cs = "Cs"
3879
+ Ba = "Ba"
3880
+ La = "La"
3881
+ Ce = "Ce"
3882
+ Pr = "Pr"
3883
+ Nd = "Nd"
3884
+ Pm = "Pm"
3885
+ Sm = "Sm"
3886
+ Eu = "Eu"
3887
+ Gd = "Gd"
3888
+ Tb = "Tb"
3889
+ Dy = "Dy"
3890
+ Ho = "Ho"
3891
+ Er = "Er"
3892
+ Tm = "Tm"
3893
+ Yb = "Yb"
3894
+ Lu = "Lu"
3895
+ Hf = "Hf"
3896
+ Ta = "Ta"
3897
+ W = "W"
3898
+ Re = "Re"
3899
+ Os = "Os"
3900
+ Ir = "Ir"
3901
+ Pt = "Pt"
3902
+ Au = "Au"
3903
+ Hg = "Hg"
3904
+ Tl = "Tl"
3905
+ Pb = "Pb"
3906
+ Bi = "Bi"
3907
+ Po = "Po"
3908
+ At = "At"
3909
+ Rn = "Rn"
3910
+ Fr = "Fr"
3911
+ Ra = "Ra"
3912
+ Ac = "Ac"
3913
+ Th = "Th"
3914
+ Pa = "Pa"
3915
+ U = "U"
3916
+ Np = "Np"
3917
+ Pu = "Pu"
3918
+ Am = "Am"
3919
+ Cm = "Cm"
3920
+ Bk = "Bk"
3921
+ Cf = "Cf"
3922
+ Es = "Es"
3923
+ Fm = "Fm"
3924
+ Md = "Md"
3925
+ No = "No"
3926
+ Lr = "Lr"
3927
+ Rf = "Rf"
3928
+ Db = "Db"
3929
+ Sg = "Sg"
3930
+ Bh = "Bh"
3931
+ Hs = "Hs"
3932
+ Mt = "Mt"
3933
+ Ds = "Ds"
3934
+ Rg = "Rg"
3935
+ Cn = "Cn"
3936
+ Nh = "Nh"
3937
+ Fl = "Fl"
3938
+ Mc = "Mc"
3939
+ Lv = "Lv"
3940
+ Ts = "Ts"
3941
+ Og = "Og"
3942
+
3943
+
3944
+ class Value101(Enum):
3945
+ X = "X"
3946
+ Vac = "Vac"
3947
+
3948
+
3949
+ class AtomicElementSchema49(BaseModel):
3950
+ value: Union[Value100, Value101]
3951
+ """
3952
+ All elements, including extra elements
3953
+ """
3954
+ id: int
3955
+ """
3956
+ integer id of this entry
3957
+ """
3958
+
3959
+
3960
+ class BasisSchema47(BaseModel):
3961
+ elements: List[AtomicElementSchema49] = Field(..., title="atomic elements schema")
3962
+ """
3963
+ atomic elements schema
3964
+ """
3965
+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
3966
+ """
3967
+ atomic coordinates schema
3968
+ """
3969
+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
3970
+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
3971
+ """
3972
+ atomic labels schema
3973
+ """
3974
+
3975
+
3976
+ class LatticeVectorsSchema46(BaseModel):
3977
+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
3978
+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
3979
+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
3980
+ alat: Optional[float] = 1
3981
+ """
3982
+ lattice parameter for fractional coordinates
3983
+ """
3984
+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
3985
+
3986
+
3987
+ class LatticeUnitsSchema46(BaseModel):
3988
+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
3989
+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
3990
+
3991
+
3992
+ class LatticeSchema46(BaseModel):
3993
+ a: float
3994
+ """
3995
+ length of the first lattice vector
3996
+ """
3997
+ b: float
3998
+ """
3999
+ length of the second lattice vector
4000
+ """
4001
+ c: float
4002
+ """
4003
+ length of the third lattice vector
4004
+ """
4005
+ alpha: float
4006
+ """
4007
+ angle between first and second lattice vector
4008
+ """
4009
+ beta: float
4010
+ """
4011
+ angle between second and third lattice vector
4012
+ """
4013
+ gamma: float
4014
+ """
4015
+ angle between first and third lattice vector
4016
+ """
4017
+ vectors: Optional[LatticeVectorsSchema46] = Field(None, title="lattice vectors schema")
4018
+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
4019
+ units: Optional[LatticeUnitsSchema46] = Field(
4020
+ default_factory=lambda: LatticeUnitsSchema46.model_validate({"length": "angstrom", "angle": "degree"}),
4021
+ title="Lattice units schema",
4022
+ )
4023
+
4024
+
4025
+ class Name375(Enum):
4026
+ volume = "volume"
4027
+
4028
+
4029
+ class Units147(Enum):
4030
+ angstrom_3 = "angstrom^3"
4031
+
4032
+
4033
+ class VolumeSchema46(BaseModel):
4034
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
4035
+ units: Optional[Units147] = None
4036
+ value: float
4037
+
4038
+
4039
+ class Name376(Enum):
4040
+ density = "density"
4041
+
4042
+
4043
+ class Units148(Enum):
4044
+ g_cm_3 = "g/cm^3"
4045
+
4046
+
4047
+ class DensitySchema46(BaseModel):
4048
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
4049
+ units: Optional[Units148] = None
4050
+ value: float
4051
+
4052
+
4053
+ class Units149(Enum):
4054
+ angstrom = "angstrom"
4055
+
4056
+
4057
+ class ScalarSchema47(BaseModel):
4058
+ units: Optional[Units149] = None
4059
+ value: float
4060
+
4061
+
4062
+ class Name377(Enum):
4063
+ symmetry = "symmetry"
4064
+
4065
+
4066
+ class SymmetrySchema46(BaseModel):
4067
+ pointGroupSymbol: Optional[str] = None
4068
+ """
4069
+ point group symbol in Schoenflies notation
4070
+ """
4071
+ spaceGroupSymbol: Optional[str] = None
4072
+ """
4073
+ space group symbol in Hermann–Mauguin notation
4074
+ """
4075
+ tolerance: Optional[ScalarSchema47] = Field(None, title="scalar schema")
4076
+ """
4077
+ tolerance used for symmetry calculation
4078
+ """
4079
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
4080
+
4081
+
4082
+ class Name378(Enum):
4083
+ elemental_ratio = "elemental_ratio"
4084
+
4085
+
4086
+ class ElementalRatio46(BaseModel):
4087
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
4088
+ value: confloat(ge=0.0, le=1.0)
4089
+ element: Optional[str] = None
4090
+ """
4091
+ the element this ratio is for
4092
+ """
4093
+
4094
+
4095
+ class Name379(Enum):
4096
+ p_norm = "p-norm"
4097
+
4098
+
4099
+ class PNorm46(BaseModel):
4100
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
4101
+ degree: Optional[int] = None
4102
+ """
4103
+ degree of the dimensionality of the norm
4104
+ """
4105
+ value: float
4106
+
4107
+
4108
+ class Name380(Enum):
4109
+ inchi = "inchi"
4110
+
4111
+
4112
+ class InChIRepresentationSchema46(BaseModel):
4113
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
4114
+ value: str
4115
+
4116
+
4117
+ class Name381(Enum):
4118
+ inchi_key = "inchi_key"
4119
+
4120
+
4121
+ class InChIKeyRepresentationSchema46(BaseModel):
4122
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
4123
+ value: str
4124
+
4125
+
4126
+ class DerivedPropertiesSchema46(
4127
+ RootModel[
4128
+ Union[
4129
+ VolumeSchema46,
4130
+ DensitySchema46,
4131
+ SymmetrySchema46,
4132
+ ElementalRatio46,
4133
+ PNorm46,
4134
+ InChIRepresentationSchema46,
4135
+ InChIKeyRepresentationSchema46,
4136
+ ]
4137
+ ]
4138
+ ):
4139
+ root: Union[
4140
+ VolumeSchema46,
4141
+ DensitySchema46,
4142
+ SymmetrySchema46,
4143
+ ElementalRatio46,
4144
+ PNorm46,
4145
+ InChIRepresentationSchema46,
4146
+ InChIKeyRepresentationSchema46,
4147
+ ] = Field(..., discriminator="name")
4148
+
4149
+
4150
+ class Name382(Enum):
4151
+ default = "default"
4152
+ atomsTooClose = "atomsTooClose"
4153
+ atomsOverlap = "atomsOverlap"
4154
+
4155
+
4156
+ class MaterialConsistencyCheckSchema46(BaseModel):
4157
+ name: Name382
4158
+ """
4159
+ Name of the consistency check that is performed, which is listed in an enum.
4160
+ """
4161
+ key: str
4162
+ """
4163
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
4164
+ """
4165
+ severity: Severity
4166
+ """
4167
+ Severity level of the problem, which is used in UI to differentiate.
4168
+ """
4169
+ message: str
4170
+ """
4171
+ Message generated by the consistency check describing the problem.
4172
+ """
4173
+
4174
+
4175
+ class CrystalSchema46(BaseModel):
4176
+ formula: Optional[str] = None
4177
+ """
4178
+ reduced chemical formula
4179
+ """
4180
+ unitCellFormula: Optional[str] = None
4181
+ """
4182
+ chemical formula based on the number of atoms of each element in the supercell
4183
+ """
4184
+ basis: BasisSchema47 = Field(..., title="basis schema")
4185
+ lattice: LatticeSchema46 = Field(..., title="lattice schema")
4186
+ derivedProperties: Optional[List[DerivedPropertiesSchema46]] = Field(None, title="derived properties schema")
4187
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
4188
+ """
4189
+ information about a database source
4190
+ """
4191
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
4192
+ """
4193
+ file source with the information inside
4194
+ """
4195
+ scaledHash: Optional[str] = None
4196
+ """
4197
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
4198
+ """
4199
+ icsdId: Optional[int] = None
4200
+ """
4201
+ Corresponding ICSD id of the material
4202
+ """
4203
+ isNonPeriodic: Optional[bool] = None
4204
+ """
4205
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
4206
+ """
4207
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema46]] = None
4208
+ field_id: Optional[str] = Field(None, alias="_id")
4209
+ """
4210
+ entity identity
4211
+ """
4212
+ slug: Optional[str] = None
4213
+ """
4214
+ entity slug
4215
+ """
4216
+ systemName: Optional[str] = None
4217
+ schemaVersion: Optional[str] = "2022.8.16"
4218
+ """
4219
+ entity's schema version. Used to distinct between different schemas.
4220
+ """
4221
+ name: Optional[str] = None
4222
+ """
4223
+ entity name
4224
+ """
4225
+ isDefault: Optional[bool] = False
4226
+ """
4227
+ Identifies that entity is defaultable
4228
+ """
4229
+ metadata: Optional[Dict[str, Any]] = None
4230
+
4231
+
4232
+ class VacuumConfigurationSchema22(BaseModel):
4233
+ direction: AxisEnum = Field(..., title="Axis Enum")
4234
+ """
4235
+ Enum for axis types
4236
+ """
4237
+ size: Optional[confloat(ge=0.0)] = 10
4238
+ """
4239
+ Size of the vacuum slab in angstroms
4240
+ """
4241
+ crystal: CrystalSchema46 = Field(..., title="Crystal Schema")
4242
+ """
4243
+ A crystal structure, referencing the base material schema
4244
+ """
4245
+
4246
+
4247
+ class InterfaceConfigurationSchema(BaseModel):
4248
+ stack_components: List[
4249
+ Union[
4250
+ Union[SlabConfigurationSchema, SlabStrainedSupercellConfigurationSchema],
4251
+ Union[SlabConfigurationSchema10, SlabStrainedSupercellConfigurationSchema5],
4252
+ VacuumConfigurationSchema22,
4253
+ ]
4254
+ ] = Field(..., max_length=3, min_length=2)
4255
+ """
4256
+ Components of the interface: slab, slab and vacuum
4257
+ """
4258
+ direction: Optional[AxisEnum] = Field("z", title="Axis Enum")
4259
+ """
4260
+ Enum for axis types
4261
+ """
4262
+ xy_shift: Optional[List[float]] = Field([0, 0], max_length=2, min_length=2, title="vector 2d schema")
4263
+ """
4264
+ xy shift for the film as cartesian 2D vector on the xy plane.
4265
+ """
4266
+ gaps: Optional[List[ObjectWithId]] = None
4267
+ """
4268
+ Gap distances between stack components as an array of objects with id and value
4269
+ """