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 +1,1160 @@
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+ # generated by datamodel-codegen:
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+ # filename: materials_category/pristine_structures/two_dimensional/nanotape.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]*)+$")] = Field(
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+ ..., title="Chemical Elements"
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+ )
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+ """
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+ Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')
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+ """
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+ space_group_symmetry_label: str = Field(..., title="Space Group Symmetry Label")
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+ """
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+ Space group symmetry designation for the termination
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+ """
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+
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+
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+ class TerminationSchema25(BaseModel):
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+ chemical_elements: Union[ChemicalElements, constr(pattern=r"^([A-Z][a-z]?[0-9]*)+$")] = 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 Value135(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, Value135]
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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(
416
+ default_factory=lambda: LatticeUnitsSchema.model_validate({"length": "angstrom", "angle": "degree"}),
417
+ title="Lattice units schema",
418
+ )
419
+
420
+
421
+ class Name(Enum):
422
+ volume = "volume"
423
+
424
+
425
+ class Units(Enum):
426
+ angstrom_3 = "angstrom^3"
427
+
428
+
429
+ class VolumeSchema(BaseModel):
430
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
431
+ units: Optional[Units] = None
432
+ value: float
433
+
434
+
435
+ class Name545(Enum):
436
+ density = "density"
437
+
438
+
439
+ class Units222(Enum):
440
+ g_cm_3 = "g/cm^3"
441
+
442
+
443
+ class DensitySchema(BaseModel):
444
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
445
+ units: Optional[Units222] = None
446
+ value: float
447
+
448
+
449
+ class Units223(Enum):
450
+ angstrom = "angstrom"
451
+
452
+
453
+ class ScalarSchema(BaseModel):
454
+ units: Optional[Units223] = None
455
+ value: float
456
+
457
+
458
+ class Name546(Enum):
459
+ symmetry = "symmetry"
460
+
461
+
462
+ class SymmetrySchema(BaseModel):
463
+ pointGroupSymbol: Optional[str] = None
464
+ """
465
+ point group symbol in Schoenflies notation
466
+ """
467
+ spaceGroupSymbol: Optional[str] = None
468
+ """
469
+ space group symbol in Hermann–Mauguin notation
470
+ """
471
+ tolerance: Optional[ScalarSchema] = Field(None, title="scalar schema")
472
+ """
473
+ tolerance used for symmetry calculation
474
+ """
475
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
476
+
477
+
478
+ class Name547(Enum):
479
+ elemental_ratio = "elemental_ratio"
480
+
481
+
482
+ class ElementalRatio(BaseModel):
483
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
484
+ value: confloat(ge=0.0, le=1.0)
485
+ element: Optional[str] = None
486
+ """
487
+ the element this ratio is for
488
+ """
489
+
490
+
491
+ class Name548(Enum):
492
+ p_norm = "p-norm"
493
+
494
+
495
+ class PNorm(BaseModel):
496
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
497
+ degree: Optional[int] = None
498
+ """
499
+ degree of the dimensionality of the norm
500
+ """
501
+ value: float
502
+
503
+
504
+ class Name549(Enum):
505
+ inchi = "inchi"
506
+
507
+
508
+ class InChIRepresentationSchema(BaseModel):
509
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
510
+ value: str
511
+
512
+
513
+ class Name550(Enum):
514
+ inchi_key = "inchi_key"
515
+
516
+
517
+ class InChIKeyRepresentationSchema(BaseModel):
518
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
519
+ value: str
520
+
521
+
522
+ class DerivedPropertiesSchema(
523
+ RootModel[
524
+ Union[
525
+ VolumeSchema,
526
+ DensitySchema,
527
+ SymmetrySchema,
528
+ ElementalRatio,
529
+ PNorm,
530
+ InChIRepresentationSchema,
531
+ InChIKeyRepresentationSchema,
532
+ ]
533
+ ]
534
+ ):
535
+ root: Union[
536
+ VolumeSchema,
537
+ DensitySchema,
538
+ SymmetrySchema,
539
+ ElementalRatio,
540
+ PNorm,
541
+ InChIRepresentationSchema,
542
+ InChIKeyRepresentationSchema,
543
+ ] = Field(..., discriminator="name")
544
+
545
+
546
+ class DatabaseSourceSchema(BaseModel):
547
+ id: Union[str, float]
548
+ """
549
+ 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
550
+ """
551
+ source: str
552
+ """
553
+ Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.
554
+ """
555
+ origin: bool
556
+ """
557
+ 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).
558
+ """
559
+ data: Optional[Dict[str, Any]] = None
560
+ """
561
+ Original response from external source.
562
+ """
563
+ doi: Optional[str] = None
564
+ """
565
+ Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506
566
+ """
567
+ url: Optional[str] = None
568
+ """
569
+ 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
570
+ """
571
+
572
+
573
+ class FileSourceSchema(BaseModel):
574
+ extension: Optional[str] = None
575
+ """
576
+ file extension
577
+ """
578
+ filename: str
579
+ """
580
+ file name without extension
581
+ """
582
+ text: str
583
+ """
584
+ file content as raw text
585
+ """
586
+ hash: str
587
+ """
588
+ MD5 hash based on file content
589
+ """
590
+
591
+
592
+ class Name551(Enum):
593
+ default = "default"
594
+ atomsTooClose = "atomsTooClose"
595
+ atomsOverlap = "atomsOverlap"
596
+
597
+
598
+ class Severity(Enum):
599
+ info = "info"
600
+ warning = "warning"
601
+ error = "error"
602
+
603
+
604
+ class MaterialConsistencyCheckSchema(BaseModel):
605
+ name: Name551
606
+ """
607
+ Name of the consistency check that is performed, which is listed in an enum.
608
+ """
609
+ key: str
610
+ """
611
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
612
+ """
613
+ severity: Severity
614
+ """
615
+ Severity level of the problem, which is used in UI to differentiate.
616
+ """
617
+ message: str
618
+ """
619
+ Message generated by the consistency check describing the problem.
620
+ """
621
+
622
+
623
+ class CrystalSchema(BaseModel):
624
+ formula: Optional[str] = None
625
+ """
626
+ reduced chemical formula
627
+ """
628
+ unitCellFormula: Optional[str] = None
629
+ """
630
+ chemical formula based on the number of atoms of each element in the supercell
631
+ """
632
+ basis: BasisSchema = Field(..., title="basis schema")
633
+ lattice: LatticeSchema = Field(..., title="lattice schema")
634
+ derivedProperties: Optional[List[DerivedPropertiesSchema]] = Field(None, title="derived properties schema")
635
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
636
+ """
637
+ information about a database source
638
+ """
639
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
640
+ """
641
+ file source with the information inside
642
+ """
643
+ scaledHash: Optional[str] = None
644
+ """
645
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
646
+ """
647
+ icsdId: Optional[int] = None
648
+ """
649
+ Corresponding ICSD id of the material
650
+ """
651
+ isNonPeriodic: Optional[bool] = None
652
+ """
653
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
654
+ """
655
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema]] = None
656
+ field_id: Optional[str] = Field(None, alias="_id")
657
+ """
658
+ entity identity
659
+ """
660
+ slug: Optional[str] = None
661
+ """
662
+ entity slug
663
+ """
664
+ systemName: Optional[str] = None
665
+ schemaVersion: Optional[str] = "2022.8.16"
666
+ """
667
+ entity's schema version. Used to distinct between different schemas.
668
+ """
669
+ name: Optional[str] = None
670
+ """
671
+ entity name
672
+ """
673
+ isDefault: Optional[bool] = False
674
+ """
675
+ Identifies that entity is defaultable
676
+ """
677
+ metadata: Optional[Dict[str, Any]] = None
678
+
679
+
680
+ class CrystalLatticeLinesUniqueRepeatedSchema(BaseModel):
681
+ termination_top: TerminationSchema = Field(..., title="Termination Schema")
682
+ """
683
+ Defines a specific termination of a slab
684
+ """
685
+ termination_bottom: Optional[TerminationSchema25] = Field(None, title="Termination Schema")
686
+ """
687
+ Defines a specific termination of a slab
688
+ """
689
+ number_of_repetitions_width: Optional[conint(ge=1)] = 1
690
+ """
691
+ Number of repetitions in width direction
692
+ """
693
+ number_of_repetitions_length: Optional[conint(ge=1)] = 1
694
+ """
695
+ Number of repetitions in length direction
696
+ """
697
+ miller_indices_2d: List[int] = Field(..., max_length=2, min_length=2, title="2D Miller Indices Schema")
698
+ """
699
+ The (u,v) Miller indices for the line direction
700
+ """
701
+ crystal: CrystalSchema = Field(..., title="Crystal Schema")
702
+ """
703
+ A crystal structure, referencing the base material schema
704
+ """
705
+ use_conventional_cell: Optional[bool] = True
706
+ """
707
+ Use the conventional cell for the crystal structure
708
+ """
709
+
710
+
711
+ class AxisEnum(Enum):
712
+ x = "x"
713
+ y = "y"
714
+ z = "z"
715
+
716
+
717
+ class Value136(Enum):
718
+ H = "H"
719
+ He = "He"
720
+ Li = "Li"
721
+ Be = "Be"
722
+ B = "B"
723
+ C = "C"
724
+ N = "N"
725
+ O = "O"
726
+ F = "F"
727
+ Ne = "Ne"
728
+ Na = "Na"
729
+ Mg = "Mg"
730
+ Al = "Al"
731
+ Si = "Si"
732
+ P = "P"
733
+ S = "S"
734
+ Cl = "Cl"
735
+ Ar = "Ar"
736
+ K = "K"
737
+ Ca = "Ca"
738
+ Sc = "Sc"
739
+ Ti = "Ti"
740
+ V = "V"
741
+ Cr = "Cr"
742
+ Mn = "Mn"
743
+ Fe = "Fe"
744
+ Co = "Co"
745
+ Ni = "Ni"
746
+ Cu = "Cu"
747
+ Zn = "Zn"
748
+ Ga = "Ga"
749
+ Ge = "Ge"
750
+ As = "As"
751
+ Se = "Se"
752
+ Br = "Br"
753
+ Kr = "Kr"
754
+ Rb = "Rb"
755
+ Sr = "Sr"
756
+ Y = "Y"
757
+ Zr = "Zr"
758
+ Nb = "Nb"
759
+ Mo = "Mo"
760
+ Tc = "Tc"
761
+ Ru = "Ru"
762
+ Rh = "Rh"
763
+ Pd = "Pd"
764
+ Ag = "Ag"
765
+ Cd = "Cd"
766
+ In = "In"
767
+ Sn = "Sn"
768
+ Sb = "Sb"
769
+ Te = "Te"
770
+ I = "I"
771
+ Xe = "Xe"
772
+ Cs = "Cs"
773
+ Ba = "Ba"
774
+ La = "La"
775
+ Ce = "Ce"
776
+ Pr = "Pr"
777
+ Nd = "Nd"
778
+ Pm = "Pm"
779
+ Sm = "Sm"
780
+ Eu = "Eu"
781
+ Gd = "Gd"
782
+ Tb = "Tb"
783
+ Dy = "Dy"
784
+ Ho = "Ho"
785
+ Er = "Er"
786
+ Tm = "Tm"
787
+ Yb = "Yb"
788
+ Lu = "Lu"
789
+ Hf = "Hf"
790
+ Ta = "Ta"
791
+ W = "W"
792
+ Re = "Re"
793
+ Os = "Os"
794
+ Ir = "Ir"
795
+ Pt = "Pt"
796
+ Au = "Au"
797
+ Hg = "Hg"
798
+ Tl = "Tl"
799
+ Pb = "Pb"
800
+ Bi = "Bi"
801
+ Po = "Po"
802
+ At = "At"
803
+ Rn = "Rn"
804
+ Fr = "Fr"
805
+ Ra = "Ra"
806
+ Ac = "Ac"
807
+ Th = "Th"
808
+ Pa = "Pa"
809
+ U = "U"
810
+ Np = "Np"
811
+ Pu = "Pu"
812
+ Am = "Am"
813
+ Cm = "Cm"
814
+ Bk = "Bk"
815
+ Cf = "Cf"
816
+ Es = "Es"
817
+ Fm = "Fm"
818
+ Md = "Md"
819
+ No = "No"
820
+ Lr = "Lr"
821
+ Rf = "Rf"
822
+ Db = "Db"
823
+ Sg = "Sg"
824
+ Bh = "Bh"
825
+ Hs = "Hs"
826
+ Mt = "Mt"
827
+ Ds = "Ds"
828
+ Rg = "Rg"
829
+ Cn = "Cn"
830
+ Nh = "Nh"
831
+ Fl = "Fl"
832
+ Mc = "Mc"
833
+ Lv = "Lv"
834
+ Ts = "Ts"
835
+ Og = "Og"
836
+
837
+
838
+ class Value137(Enum):
839
+ X = "X"
840
+ Vac = "Vac"
841
+
842
+
843
+ class AtomicElementSchema66(BaseModel):
844
+ value: Union[Value136, Value137]
845
+ """
846
+ All elements, including extra elements
847
+ """
848
+ id: int
849
+ """
850
+ integer id of this entry
851
+ """
852
+
853
+
854
+ class BasisSchema64(BaseModel):
855
+ elements: List[AtomicElementSchema66] = Field(..., title="atomic elements schema")
856
+ """
857
+ atomic elements schema
858
+ """
859
+ coordinates: List[AtomicCoordinateSchema] = Field(..., title="atomic coordinates schema")
860
+ """
861
+ atomic coordinates schema
862
+ """
863
+ units: Optional[BasisUnitsEnum] = Field("crystal", title="basis units enum")
864
+ labels: Optional[List[AtomicLabelSchema]] = Field(None, title="atomic labels schema")
865
+ """
866
+ atomic labels schema
867
+ """
868
+
869
+
870
+ class LatticeVectorsSchema64(BaseModel):
871
+ a: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
872
+ b: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
873
+ c: List[float] = Field(..., max_length=3, min_length=3, title="vector 3d schema")
874
+ alat: Optional[float] = 1
875
+ """
876
+ lattice parameter for fractional coordinates
877
+ """
878
+ units: Optional[LatticeVectorsUnitsEnum] = Field("angstrom", title="lattice vectors units enum")
879
+
880
+
881
+ class LatticeUnitsSchema65(BaseModel):
882
+ length: Optional[LatticeUnitsLengthEnum] = Field("angstrom", title="lattice units length enum")
883
+ angle: Optional[LatticeUnitsAngleEnum] = Field("degree", title="lattice units angle enum")
884
+
885
+
886
+ class LatticeSchema64(BaseModel):
887
+ a: float
888
+ """
889
+ length of the first lattice vector
890
+ """
891
+ b: float
892
+ """
893
+ length of the second lattice vector
894
+ """
895
+ c: float
896
+ """
897
+ length of the third lattice vector
898
+ """
899
+ alpha: float
900
+ """
901
+ angle between first and second lattice vector
902
+ """
903
+ beta: float
904
+ """
905
+ angle between second and third lattice vector
906
+ """
907
+ gamma: float
908
+ """
909
+ angle between first and third lattice vector
910
+ """
911
+ vectors: Optional[LatticeVectorsSchema64] = Field(None, title="lattice vectors schema")
912
+ type: Optional[LatticeTypeEnum] = Field("TRI", title="lattice type enum")
913
+ units: Optional[LatticeUnitsSchema65] = Field(
914
+ default_factory=lambda: LatticeUnitsSchema65.model_validate({"length": "angstrom", "angle": "degree"}),
915
+ title="Lattice units schema",
916
+ )
917
+
918
+
919
+ class Name552(Enum):
920
+ volume = "volume"
921
+
922
+
923
+ class Units224(Enum):
924
+ angstrom_3 = "angstrom^3"
925
+
926
+
927
+ class VolumeSchema64(BaseModel):
928
+ name: Literal["0#-datamodel-code-generator-#-object-#-special-#"]
929
+ units: Optional[Units224] = None
930
+ value: float
931
+
932
+
933
+ class Name553(Enum):
934
+ density = "density"
935
+
936
+
937
+ class Units225(Enum):
938
+ g_cm_3 = "g/cm^3"
939
+
940
+
941
+ class DensitySchema65(BaseModel):
942
+ name: Literal["1#-datamodel-code-generator-#-object-#-special-#"]
943
+ units: Optional[Units225] = None
944
+ value: float
945
+
946
+
947
+ class Units226(Enum):
948
+ angstrom = "angstrom"
949
+
950
+
951
+ class ScalarSchema65(BaseModel):
952
+ units: Optional[Units226] = None
953
+ value: float
954
+
955
+
956
+ class Name554(Enum):
957
+ symmetry = "symmetry"
958
+
959
+
960
+ class SymmetrySchema64(BaseModel):
961
+ pointGroupSymbol: Optional[str] = None
962
+ """
963
+ point group symbol in Schoenflies notation
964
+ """
965
+ spaceGroupSymbol: Optional[str] = None
966
+ """
967
+ space group symbol in Hermann–Mauguin notation
968
+ """
969
+ tolerance: Optional[ScalarSchema65] = Field(None, title="scalar schema")
970
+ """
971
+ tolerance used for symmetry calculation
972
+ """
973
+ name: Literal["2#-datamodel-code-generator-#-object-#-special-#"]
974
+
975
+
976
+ class Name555(Enum):
977
+ elemental_ratio = "elemental_ratio"
978
+
979
+
980
+ class ElementalRatio65(BaseModel):
981
+ name: Literal["3#-datamodel-code-generator-#-object-#-special-#"]
982
+ value: confloat(ge=0.0, le=1.0)
983
+ element: Optional[str] = None
984
+ """
985
+ the element this ratio is for
986
+ """
987
+
988
+
989
+ class Name556(Enum):
990
+ p_norm = "p-norm"
991
+
992
+
993
+ class PNorm64(BaseModel):
994
+ name: Literal["4#-datamodel-code-generator-#-object-#-special-#"]
995
+ degree: Optional[int] = None
996
+ """
997
+ degree of the dimensionality of the norm
998
+ """
999
+ value: float
1000
+
1001
+
1002
+ class Name557(Enum):
1003
+ inchi = "inchi"
1004
+
1005
+
1006
+ class InChIRepresentationSchema65(BaseModel):
1007
+ name: Literal["5#-datamodel-code-generator-#-object-#-special-#"]
1008
+ value: str
1009
+
1010
+
1011
+ class Name558(Enum):
1012
+ inchi_key = "inchi_key"
1013
+
1014
+
1015
+ class InChIKeyRepresentationSchema65(BaseModel):
1016
+ name: Literal["6#-datamodel-code-generator-#-object-#-special-#"]
1017
+ value: str
1018
+
1019
+
1020
+ class DerivedPropertiesSchema65(
1021
+ RootModel[
1022
+ Union[
1023
+ VolumeSchema64,
1024
+ DensitySchema65,
1025
+ SymmetrySchema64,
1026
+ ElementalRatio65,
1027
+ PNorm64,
1028
+ InChIRepresentationSchema65,
1029
+ InChIKeyRepresentationSchema65,
1030
+ ]
1031
+ ]
1032
+ ):
1033
+ root: Union[
1034
+ VolumeSchema64,
1035
+ DensitySchema65,
1036
+ SymmetrySchema64,
1037
+ ElementalRatio65,
1038
+ PNorm64,
1039
+ InChIRepresentationSchema65,
1040
+ InChIKeyRepresentationSchema65,
1041
+ ] = Field(..., discriminator="name")
1042
+
1043
+
1044
+ class Name559(Enum):
1045
+ default = "default"
1046
+ atomsTooClose = "atomsTooClose"
1047
+ atomsOverlap = "atomsOverlap"
1048
+
1049
+
1050
+ class MaterialConsistencyCheckSchema64(BaseModel):
1051
+ name: Name559
1052
+ """
1053
+ Name of the consistency check that is performed, which is listed in an enum.
1054
+ """
1055
+ key: str
1056
+ """
1057
+ Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'
1058
+ """
1059
+ severity: Severity
1060
+ """
1061
+ Severity level of the problem, which is used in UI to differentiate.
1062
+ """
1063
+ message: str
1064
+ """
1065
+ Message generated by the consistency check describing the problem.
1066
+ """
1067
+
1068
+
1069
+ class CrystalSchema60(BaseModel):
1070
+ formula: Optional[str] = None
1071
+ """
1072
+ reduced chemical formula
1073
+ """
1074
+ unitCellFormula: Optional[str] = None
1075
+ """
1076
+ chemical formula based on the number of atoms of each element in the supercell
1077
+ """
1078
+ basis: BasisSchema64 = Field(..., title="basis schema")
1079
+ lattice: LatticeSchema64 = Field(..., title="lattice schema")
1080
+ derivedProperties: Optional[List[DerivedPropertiesSchema65]] = Field(None, title="derived properties schema")
1081
+ external: Optional[DatabaseSourceSchema] = Field(None, title="database source schema")
1082
+ """
1083
+ information about a database source
1084
+ """
1085
+ src: Optional[FileSourceSchema] = Field(None, title="file source schema")
1086
+ """
1087
+ file source with the information inside
1088
+ """
1089
+ scaledHash: Optional[str] = None
1090
+ """
1091
+ Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).
1092
+ """
1093
+ icsdId: Optional[int] = None
1094
+ """
1095
+ Corresponding ICSD id of the material
1096
+ """
1097
+ isNonPeriodic: Optional[bool] = None
1098
+ """
1099
+ Whether to work in the finite molecular picture (usually with atomic orbital basis)
1100
+ """
1101
+ consistencyChecks: Optional[List[MaterialConsistencyCheckSchema64]] = None
1102
+ field_id: Optional[str] = Field(None, alias="_id")
1103
+ """
1104
+ entity identity
1105
+ """
1106
+ slug: Optional[str] = None
1107
+ """
1108
+ entity slug
1109
+ """
1110
+ systemName: Optional[str] = None
1111
+ schemaVersion: Optional[str] = "2022.8.16"
1112
+ """
1113
+ entity's schema version. Used to distinct between different schemas.
1114
+ """
1115
+ name: Optional[str] = None
1116
+ """
1117
+ entity name
1118
+ """
1119
+ isDefault: Optional[bool] = False
1120
+ """
1121
+ Identifies that entity is defaultable
1122
+ """
1123
+ metadata: Optional[Dict[str, Any]] = None
1124
+
1125
+
1126
+ class VacuumConfigurationSchema(BaseModel):
1127
+ direction: AxisEnum = Field(..., title="Axis Enum")
1128
+ """
1129
+ Enum for axis types
1130
+ """
1131
+ size: Optional[confloat(ge=0.0)] = 10
1132
+ """
1133
+ Size of the vacuum slab in angstroms
1134
+ """
1135
+ crystal: CrystalSchema60 = Field(..., title="Crystal Schema")
1136
+ """
1137
+ A crystal structure, referencing the base material schema
1138
+ """
1139
+
1140
+
1141
+ class ObjectWithId(BaseModel):
1142
+ value: Optional[confloat(ge=0.0)] = None
1143
+ id: int
1144
+ """
1145
+ integer id of this entry
1146
+ """
1147
+
1148
+
1149
+ class NanoTapeConfigurationSchema(BaseModel):
1150
+ stack_components: List[Union[CrystalLatticeLinesUniqueRepeatedSchema, VacuumConfigurationSchema]] = Field(
1151
+ ..., max_length=2, min_length=2
1152
+ )
1153
+ direction: Optional[AxisEnum] = Field("y", title="Axis Enum")
1154
+ """
1155
+ Enum for axis types
1156
+ """
1157
+ gaps: Optional[List[ObjectWithId]] = None
1158
+ """
1159
+ Gap distances between stack components as an array of objects with id and value
1160
+ """