@mat3ra/esse 2025.8.20-0 → 2025.11.7-0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (205) hide show
  1. package/dist/js/example/apse/db/materials_project/2025.9.25/summary.json +1172 -0
  2. package/dist/js/example/apse/db/materials_project/legacy/material.json +234 -0
  3. package/dist/js/example/element.json +2 -1
  4. package/dist/js/example/properties_directory/elemental/ionization_potential.json +2 -1
  5. package/dist/js/example/properties_directory/workflow/convergence/electronic.json +1 -0
  6. package/dist/js/example/properties_directory/workflow/convergence/ionic.json +1 -0
  7. package/dist/js/example/property/{base.json → holder.json} +10 -8
  8. package/dist/js/example/workflow/unit/io/object_storage.json +2 -1
  9. package/dist/js/schema/apse/db/materials_project/2025.9.25/summary.json +2803 -0
  10. package/dist/js/schema/apse/db/materials_project/legacy/material.json +297 -0
  11. package/dist/js/schema/apse/db/third_party_sources.json +20 -0
  12. package/dist/js/schema/core/abstract/2d_data.json +15 -5
  13. package/dist/js/schema/core/abstract/2d_plot.json +15 -10
  14. package/dist/js/schema/core/primitive/1d_data_series.json +1 -4
  15. package/dist/js/schema/core/{reusable/axis_enum.json → primitive/axis_3d_names_enum.json} +1 -1
  16. package/dist/js/schema/core/reference/exabyte.json +4 -4
  17. package/dist/js/schema/core/reusable/{coordinate_conditions.json → coordinate_conditions/index.json} +1 -1
  18. package/dist/js/schema/core/reusable/energy.json +1 -1
  19. package/dist/js/schema/core/{abstract → reusable}/kpoint.json +1 -1
  20. package/dist/js/schema/definitions/{materials.json → material.json} +1 -1
  21. package/dist/js/schema/element.json +5 -2
  22. package/dist/js/schema/job.json +168 -187
  23. package/dist/js/schema/material.json +9 -3
  24. package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +81 -27
  25. package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +81 -27
  26. package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +36 -12
  27. package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +81 -27
  28. package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +54 -18
  29. package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +54 -18
  30. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +9 -3
  31. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +18 -6
  32. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +18 -6
  33. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +9 -3
  34. package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +9 -3
  35. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +27 -9
  36. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +18 -6
  37. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +18 -6
  38. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +18 -6
  39. package/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json +18 -6
  40. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +9 -3
  41. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +9 -3
  42. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +9 -3
  43. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +9 -3
  44. package/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +9 -3
  45. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +9 -3
  46. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +9 -3
  47. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +9 -3
  48. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +9 -3
  49. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +9 -3
  50. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +9 -3
  51. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +9 -3
  52. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +9 -3
  53. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +9 -3
  54. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +9 -3
  55. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +27 -9
  56. package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +9 -3
  57. package/dist/js/schema/methods_directory/physical/psp/file.json +3 -1
  58. package/dist/js/schema/methods_directory/physical/psp/file_data_item.json +3 -1
  59. package/dist/js/schema/methods_directory/physical/psp.json +3 -1
  60. package/dist/js/schema/properties_directory/elemental/atomic_radius.json +1 -0
  61. package/dist/js/schema/properties_directory/elemental/electronegativity.json +1 -0
  62. package/dist/js/schema/properties_directory/elemental/ionization_potential.json +3 -2
  63. package/dist/js/schema/properties_directory/jupyter_notebook_endpoint.json +28 -0
  64. package/dist/js/schema/properties_directory/non_scalar/average_potential_profile.json +17 -11
  65. package/dist/js/schema/properties_directory/non_scalar/band_gaps.json +3 -2
  66. package/dist/js/schema/properties_directory/non_scalar/band_structure.json +18 -11
  67. package/dist/js/schema/properties_directory/non_scalar/charge_density_profile.json +17 -11
  68. package/dist/js/schema/properties_directory/non_scalar/density_of_states.json +18 -8
  69. package/dist/js/schema/properties_directory/non_scalar/dielectric_tensor.json +3 -2
  70. package/dist/js/schema/properties_directory/non_scalar/file_content.json +2 -1
  71. package/dist/js/schema/properties_directory/non_scalar/final_structure.json +25 -0
  72. package/dist/js/schema/properties_directory/non_scalar/hubbard_u.json +4 -2
  73. package/dist/js/schema/properties_directory/non_scalar/hubbard_v.json +5 -4
  74. package/dist/js/schema/properties_directory/non_scalar/hubbard_v_nn.json +4 -3
  75. package/dist/js/schema/properties_directory/non_scalar/is_relaxed.json +25 -0
  76. package/dist/js/schema/properties_directory/non_scalar/phonon_dispersions.json +17 -11
  77. package/dist/js/schema/properties_directory/non_scalar/phonon_dos.json +17 -11
  78. package/dist/js/schema/properties_directory/non_scalar/potential_profile.json +17 -11
  79. package/dist/js/schema/properties_directory/non_scalar/reaction_energy_profile.json +17 -11
  80. package/dist/js/schema/properties_directory/non_scalar/stress_tensor.json +6 -1
  81. package/dist/js/schema/properties_directory/non_scalar/total_energy_contributions.json +26 -4
  82. package/dist/js/schema/properties_directory/non_scalar/vibrational_spectrum.json +17 -11
  83. package/dist/js/schema/properties_directory/non_scalar/workflow.json +5503 -0
  84. package/dist/js/schema/properties_directory/reusable/hubbard_parameters.json +70 -0
  85. package/dist/js/schema/properties_directory/scalar/electron_affinity.json +2 -2
  86. package/dist/js/schema/properties_directory/scalar/fermi_energy.json +2 -2
  87. package/dist/js/schema/properties_directory/scalar/formation_energy.json +2 -2
  88. package/dist/js/schema/properties_directory/scalar/ionization_potential.json +2 -2
  89. package/dist/js/schema/properties_directory/scalar/pressure.json +3 -1
  90. package/dist/js/schema/properties_directory/scalar/reaction_energy_barrier.json +2 -2
  91. package/dist/js/schema/properties_directory/scalar/surface_energy.json +2 -2
  92. package/dist/js/schema/properties_directory/scalar/total_energy.json +2 -2
  93. package/dist/js/schema/properties_directory/scalar/total_force.json +3 -1
  94. package/dist/js/schema/properties_directory/scalar/valence_band_offset.json +2 -2
  95. package/dist/js/schema/properties_directory/scalar/zero_point_energy.json +2 -2
  96. package/dist/js/schema/properties_directory/structural/atomic_forces.json +6 -1
  97. package/dist/js/schema/properties_directory/structural/basis/atomic_constraints_property.json +4 -0
  98. package/dist/js/schema/properties_directory/structural/basis/boundary_conditions.json +33 -0
  99. package/dist/js/schema/properties_directory/structural/lattice/{lattice_vectors.json → units.json} +1 -1
  100. package/dist/js/schema/properties_directory/structural/magnetic_moments.json +6 -1
  101. package/dist/js/schema/properties_directory/structural/molecular_pattern.json +12 -3
  102. package/dist/js/schema/properties_directory/structural/patterns/functional_group.json +3 -0
  103. package/dist/js/schema/properties_directory/structural/patterns/ring.json +3 -0
  104. package/dist/js/schema/properties_directory/structural/patterns/special_bond.json +3 -0
  105. package/dist/js/schema/properties_directory/workflow/convergence/electronic.json +4 -2
  106. package/dist/js/schema/properties_directory/workflow/convergence/ionic.json +7 -2
  107. package/dist/js/schema/property/holder.json +7886 -0
  108. package/dist/js/schema/property/meta_holder.json +244 -0
  109. package/dist/js/schema/property/proto_holder.json +143 -0
  110. package/dist/js/schema/property/source.json +9 -6
  111. package/dist/js/schema/workflow/base_flow.json +162 -177
  112. package/dist/js/schema/workflow/subworkflow/unit.json +3 -5
  113. package/dist/js/schema/workflow/subworkflow.json +165 -182
  114. package/dist/js/schema/workflow/unit/io/db.json +1 -2
  115. package/dist/js/schema/workflow/unit/io/object_storage.json +1 -2
  116. package/dist/js/schema/workflow/unit/io.json +3 -5
  117. package/dist/js/schema/workflow/unit.json +3 -5
  118. package/dist/js/schema/workflow.json +168 -187
  119. package/dist/js/schemas.json +1 -1
  120. package/dist/js/types.d.ts +8514 -1874
  121. package/dist/js/types.js +1 -1
  122. package/example/apse/db/materials_project/2025.9.25/summary.json +1172 -0
  123. package/example/apse/db/materials_project/legacy/material.json +234 -0
  124. package/example/properties_directory/elemental/ionization_potential.json +2 -1
  125. package/example/properties_directory/non-scalar/hubbard_v.json +3 -3
  126. package/example/properties_directory/non-scalar/hubbard_v_nn.json +3 -3
  127. package/example/properties_directory/workflow/convergence/electronic.json +1 -0
  128. package/example/properties_directory/workflow/convergence/ionic.json +1 -0
  129. package/example/property/{base.json → holder.json} +11 -2
  130. package/example/workflow/unit/io/object_storage.json +2 -1
  131. package/package.json +3 -3
  132. package/schema/apse/db/materials_project/2025.9.25/summary.json +1265 -0
  133. package/schema/apse/db/materials_project/legacy/material.json +297 -0
  134. package/schema/apse/db/third_party_sources.json +20 -0
  135. package/schema/core/abstract/2d_data.json +14 -1
  136. package/schema/core/abstract/2d_plot.json +0 -5
  137. package/schema/core/primitive/1d_data_series.json +1 -4
  138. package/schema/core/primitive/axis_3d_names_enum.json +1 -1
  139. package/schema/core/reference/exabyte.json +5 -5
  140. package/schema/core/reusable/coordinate_conditions/index.json +2 -2
  141. package/schema/core/reusable/energy.json +1 -1
  142. package/schema/core/reusable/kpoint.json +1 -1
  143. package/schema/definitions/material.json +1 -1
  144. package/schema/material.json +8 -2
  145. package/schema/methods_directory/physical/psp/file_data_item.json +3 -1
  146. package/schema/properties_directory/elemental/atomic_radius.json +4 -1
  147. package/schema/properties_directory/elemental/electronegativity.json +4 -1
  148. package/schema/properties_directory/elemental/ionization_potential.json +6 -3
  149. package/schema/properties_directory/jupyter_notebook_endpoint.json +28 -0
  150. package/schema/properties_directory/non-scalar/average_potential_profile.json +5 -2
  151. package/schema/properties_directory/non-scalar/band_gaps.json +4 -2
  152. package/schema/properties_directory/non-scalar/band_structure.json +8 -2
  153. package/schema/properties_directory/non-scalar/charge_density_profile.json +5 -2
  154. package/schema/properties_directory/non-scalar/density_of_states.json +6 -2
  155. package/schema/properties_directory/non-scalar/dielectric_tensor.json +4 -2
  156. package/schema/properties_directory/non-scalar/file_content.json +2 -1
  157. package/schema/properties_directory/non-scalar/final_structure.json +25 -0
  158. package/schema/properties_directory/non-scalar/hubbard_u.json +5 -2
  159. package/schema/properties_directory/non-scalar/hubbard_v.json +7 -26
  160. package/schema/properties_directory/non-scalar/hubbard_v_nn.json +12 -2
  161. package/schema/properties_directory/non-scalar/is_relaxed.json +25 -0
  162. package/schema/properties_directory/non-scalar/phonon_dispersions.json +5 -2
  163. package/schema/properties_directory/non-scalar/phonon_dos.json +5 -2
  164. package/schema/properties_directory/non-scalar/potential_profile.json +5 -2
  165. package/schema/properties_directory/non-scalar/reaction_energy_profile.json +5 -2
  166. package/schema/properties_directory/non-scalar/stress_tensor.json +8 -2
  167. package/schema/properties_directory/non-scalar/total_energy_contributions.json +25 -5
  168. package/schema/properties_directory/non-scalar/vibrational_spectrum.json +5 -2
  169. package/schema/properties_directory/non-scalar/workflow.json +21 -0
  170. package/schema/properties_directory/reusable/hubbard_parameters.json +36 -0
  171. package/schema/properties_directory/scalar/electron_affinity.json +5 -2
  172. package/schema/properties_directory/scalar/fermi_energy.json +5 -2
  173. package/schema/properties_directory/scalar/formation_energy.json +5 -2
  174. package/schema/properties_directory/scalar/ionization_potential.json +5 -2
  175. package/schema/properties_directory/scalar/pressure.json +6 -2
  176. package/schema/properties_directory/scalar/reaction_energy_barrier.json +5 -2
  177. package/schema/properties_directory/scalar/surface_energy.json +5 -2
  178. package/schema/properties_directory/scalar/total_energy.json +6 -2
  179. package/schema/properties_directory/scalar/total_force.json +6 -2
  180. package/schema/properties_directory/scalar/valence_band_offset.json +5 -2
  181. package/schema/properties_directory/scalar/zero_point_energy.json +5 -2
  182. package/schema/properties_directory/structural/atomic_forces.json +7 -2
  183. package/schema/properties_directory/structural/basis/atomic_constraints_property.json +5 -1
  184. package/schema/properties_directory/structural/basis/boundary_conditions.json +25 -0
  185. package/schema/properties_directory/structural/lattice/units.json +1 -1
  186. package/schema/properties_directory/structural/magnetic_moments.json +7 -2
  187. package/schema/properties_directory/structural/patterns/functional_group.json +4 -1
  188. package/schema/properties_directory/structural/patterns/ring.json +4 -1
  189. package/schema/properties_directory/structural/patterns/special_bond.json +4 -1
  190. package/schema/properties_directory/workflow/convergence/electronic.json +4 -2
  191. package/schema/properties_directory/workflow/convergence/ionic.json +8 -3
  192. package/schema/property/holder.json +180 -0
  193. package/schema/property/meta_holder.json +42 -0
  194. package/schema/property/proto_holder.json +51 -0
  195. package/schema/property/source.json +5 -2
  196. package/schema/workflow/base_flow.json +2 -16
  197. package/schema/workflow/unit/io/db.json +1 -2
  198. package/schema/workflow/unit/io/object_storage.json +1 -2
  199. package/schema/workflow/unit/io.json +1 -1
  200. package/dist/js/schema/property/base.json +0 -346
  201. package/dist/js/schema/property/meta.json +0 -346
  202. package/dist/js/schema/property/raw.json +0 -346
  203. package/schema/property/base.json +0 -58
  204. package/schema/property/meta.json +0 -11
  205. package/schema/property/raw.json +0 -58
package/dist/js/schema/apse/db/materials_project/2025.9.25/summary.json ADDED
@@ -0,0 +1,2803 @@
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+ {
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+ "$id": "apse/db/materials-project/2025.9.25/summary",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "Materials Project Schema",
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+ "description": "JSON schema for Materials Project API summary endpoint response",
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+ "type": "object",
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+ "required": [
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+ "builder_meta",
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+ "nsites",
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+ "elements",
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+ "nelements",
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+ "composition",
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+ "composition_reduced",
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+ "formula_pretty",
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+ "formula_anonymous",
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+ "chemsys",
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+ "volume",
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+ "density",
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+ "density_atomic",
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+ "symmetry",
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+ "material_id",
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+ "deprecated",
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+ "last_updated",
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+ "origins",
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+ "warnings",
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+ "structure",
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+ "property_name",
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+ "task_ids",
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+ "uncorrected_energy_per_atom",
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+ "energy_per_atom",
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+ "formation_energy_per_atom",
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+ "energy_above_hull",
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+ "is_stable",
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+ "decomposes_to",
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+ "xas",
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+ "band_gap",
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+ "cbm",
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+ "vbm",
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+ "efermi",
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+ "is_gap_direct",
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+ "is_metal",
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+ "bandstructure",
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+ "dos",
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+ "is_magnetic",
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+ "ordering",
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+ "total_magnetization",
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+ "total_magnetization_normalized_vol",
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+ "total_magnetization_normalized_formula_units",
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+ "num_magnetic_sites",
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+ "num_unique_magnetic_sites",
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+ "types_of_magnetic_species",
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+ "bulk_modulus",
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+ "shear_modulus",
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+ "universal_anisotropy",
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+ "homogeneous_poisson",
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+ "possible_species",
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+ "has_props",
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+ "theoretical",
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+ "database_IDs"
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+ ],
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+ "definitions": {
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+ "bandstructure_data": {
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+ "type": "object",
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+ "required": [
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+ "task_id",
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+ "band_gap",
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+ "cbm",
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+ "vbm",
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+ "efermi",
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+ "is_gap_direct",
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+ "is_metal",
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+ "magnetic_ordering",
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+ "equivalent_labels",
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+ "nbands",
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+ "direct_gap"
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+ ],
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+ "properties": {
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+ "task_id": {
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+ "type": "string"
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+ },
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+ "band_gap": {
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+ "type": "number"
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+ },
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+ "cbm": {
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+ "oneOf": [
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+ {
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+ "type": "object",
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+ "properties": {
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+ "band_index": {
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+ "type": "object",
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+ "additionalProperties": {
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+ "type": "array",
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+ "items": {
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+ "type": "number"
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+ }
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+ }
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+ },
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+ "kpoint_index": {
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+ "type": "array",
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+ "items": {
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+ "type": "number"
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+ }
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+ },
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+ "kpoint": {
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+ "type": "object",
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+ "required": [
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+ "lattice",
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+ "fcoords",
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+ "ccoords",
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+ "label",
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+ "@module",
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+ "@class"
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+ ],
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+ "properties": {
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+ "lattice": {
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+ "type": "object",
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+ "required": [
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+ "@module",
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+ "@class",
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+ "matrix",
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+ "pbc"
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+ ],
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+ "properties": {
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+ "@module": {
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+ "type": "string"
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+ },
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+ "@class": {
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+ "type": "string"
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+ },
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+ "matrix": {
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+ "type": "array",
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+ "minItems": 3,
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+ "maxItems": 3,
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+ "items": {
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+ "type": "array",
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+ "minItems": 3,
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+ "maxItems": 3,
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+ "items": {
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+ "type": "number"
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+ }
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+ }
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+ },
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+ "pbc": {
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+ "type": "array",
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+ "minItems": 3,
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+ "maxItems": 3,
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+ "items": {
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+ "type": "boolean"
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+ }
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+ }
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+ }
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+ },
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+ "fcoords": {
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+ "type": "array",
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+ "minItems": 3,
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+ "maxItems": 3,
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+ "items": {
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+ "type": "number"
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+ }
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+ },
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+ "ccoords": {
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+ "type": "array",
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+ "minItems": 3,
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+ "maxItems": 3,
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+ "items": {
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+ "type": "number"
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+ }
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+ },
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+ "label": {
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+ "type": [
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+ "string",
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+ "null"
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+ ]
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+ },
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+ "@module": {
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+ "type": "string"
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+ },
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+ "@class": {
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+ "type": "string"
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+ }
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+ }
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+ },
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+ "energy": {
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+ "type": "number"
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+ },
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+ "projections": {
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+ "type": "object",
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+ "additionalProperties": {
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+ "type": "array",
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+ "items": {
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+ "type": "array",
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+ "items": {
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+ "type": "number"
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+ }
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+ }
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+ }
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+ }
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+ },
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+ "required": [
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+ "band_index",
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+ "kpoint_index",
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+ "kpoint",
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+ "energy",
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+ "projections"
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+ "description": "Uncorrected energy per atom in eV"
995
+ },
996
+ "energy_per_atom": {
997
+ "type": "number",
998
+ "description": "Energy per atom in eV"
999
+ },
1000
+ "formation_energy_per_atom": {
1001
+ "type": "number",
1002
+ "description": "Formation energy per atom in eV"
1003
+ },
1004
+ "energy_above_hull": {
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+ "type": "number",
1006
+ "description": "Energy above convex hull in eV"
1007
+ },
1008
+ "is_stable": {
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+ "type": "boolean",
1010
+ "description": "Whether the material is thermodynamically stable"
1011
+ },
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+ "equilibrium_reaction_energy_per_atom": {
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+ "null"
1016
+ ],
1017
+ "description": "Equilibrium reaction energy per atom in eV"
1018
+ },
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+ "decomposes_to": {
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1022
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+ "required": [
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+ "amount"
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+ ],
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+ "properties": {
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+ "material_id": {
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+ "type": "string",
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+ "description": "Material ID of decomposition product"
1034
+ },
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+ "formula": {
1036
+ "type": "string",
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+ "description": "Formula of decomposition product"
1038
+ },
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+ "amount": {
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+ "type": "number",
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+ "description": "Amount of decomposition product"
1042
+ }
1043
+ }
1044
+ }
1045
+ },
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+ {
1047
+ "type": "null"
1048
+ }
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+ ]
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+ },
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+ "xas": {
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+ "oneOf": [
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+ "spectrum_type"
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+ ],
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+ "properties": {
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+ "type": "string",
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+ "description": "XAS edge type (K, L, M, etc.)"
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+ },
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+ "description": "Element for XAS absorption"
1070
+ },
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+ "spectrum_type": {
1072
+ "type": "string",
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+ "description": "Type of XAS spectrum (XANES, EXAFS, XAFS)"
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+ }
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+ }
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+ }
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+ },
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+ {
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+ "type": "null"
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+ }
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+ ]
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+ },
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+ "grain_boundaries": {
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+ "type": [
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+ "null"
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+ ],
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+ "description": "Grain boundary information"
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+ },
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+ "band_gap": {
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+ "type": "number",
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+ "description": "Band gap in eV"
1093
+ },
1094
+ "cbm": {
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+ "type": [
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+ "number",
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+ "null"
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+ ],
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+ "description": "Conduction band minimum in eV"
1100
+ },
1101
+ "vbm": {
1102
+ "type": [
1103
+ "number",
1104
+ "null"
1105
+ ],
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+ "description": "Valence band maximum in eV"
1107
+ },
1108
+ "efermi": {
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+ "type": [
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+ "number",
1111
+ "null"
1112
+ ],
1113
+ "description": "Fermi energy in eV"
1114
+ },
1115
+ "is_gap_direct": {
1116
+ "type": "boolean",
1117
+ "description": "Whether the band gap is direct"
1118
+ },
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+ "is_metal": {
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+ "type": "boolean",
1121
+ "description": "Whether the material is metallic"
1122
+ },
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+ "es_source_calc_id": {
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+ "type": [
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+ "string",
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+ "null"
1127
+ ],
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+ "description": "Source calculation ID for electronic structure"
1129
+ },
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+ "bandstructure": {
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+ {
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+ "type": "object",
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+ "properties": {
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+ "oneOf": [
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+ "type": "object",
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+ "properties": {
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+ },
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+ },
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+ "cbm": {
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+ }
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+ },
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+ "items": {
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+ },
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+ ],
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+ "required": [
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+ ],
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+ "properties": {
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+ "type": "string"
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+ },
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+ "@class": {
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+ "type": "string"
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+ },
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+ "matrix": {
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+ "type": "array",
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+ "minItems": 3,
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+ "maxItems": 3,
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+ }
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+ }
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+ },
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+ "type": "array",
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+ }
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+ }
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+ }
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+ },
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+ "minItems": 3,
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+ }
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+ },
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+ }
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+ },
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+ ]
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+ },
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+ "@module": {
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+ },
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+ }
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+ }
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+ },
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+ },
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+ "projections": {
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+ "additionalProperties": {
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+ }
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+ }
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+ },
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+ }
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+ }
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+ "type": "number",
2511
+ "description": "Number of magnetic sites"
2512
+ },
2513
+ "num_unique_magnetic_sites": {
2514
+ "type": "number",
2515
+ "description": "Number of unique magnetic sites"
2516
+ },
2517
+ "types_of_magnetic_species": {
2518
+ "type": "array",
2519
+ "description": "Types of magnetic species",
2520
+ "items": {
2521
+ "type": "string"
2522
+ }
2523
+ },
2524
+ "bulk_modulus": {
2525
+ "oneOf": [
2526
+ {
2527
+ "type": "object",
2528
+ "properties": {
2529
+ "voigt": {
2530
+ "type": "number",
2531
+ "description": "Voigt bulk modulus in GPa"
2532
+ },
2533
+ "reuss": {
2534
+ "type": "number",
2535
+ "description": "Reuss bulk modulus in GPa"
2536
+ },
2537
+ "vrh": {
2538
+ "type": "number",
2539
+ "description": "Voigt-Reuss-Hill bulk modulus in GPa"
2540
+ }
2541
+ },
2542
+ "required": [
2543
+ "voigt",
2544
+ "reuss",
2545
+ "vrh"
2546
+ ]
2547
+ },
2548
+ {
2549
+ "type": "null"
2550
+ }
2551
+ ]
2552
+ },
2553
+ "shear_modulus": {
2554
+ "oneOf": [
2555
+ {
2556
+ "type": "object",
2557
+ "properties": {
2558
+ "voigt": {
2559
+ "type": "number",
2560
+ "description": "Voigt shear modulus in GPa"
2561
+ },
2562
+ "reuss": {
2563
+ "type": "number",
2564
+ "description": "Reuss shear modulus in GPa"
2565
+ },
2566
+ "vrh": {
2567
+ "type": "number",
2568
+ "description": "Voigt-Reuss-Hill shear modulus in GPa"
2569
+ }
2570
+ },
2571
+ "required": [
2572
+ "voigt",
2573
+ "reuss",
2574
+ "vrh"
2575
+ ]
2576
+ },
2577
+ {
2578
+ "type": "null"
2579
+ }
2580
+ ]
2581
+ },
2582
+ "universal_anisotropy": {
2583
+ "oneOf": [
2584
+ {
2585
+ "type": "number"
2586
+ },
2587
+ {
2588
+ "type": "null"
2589
+ }
2590
+ ],
2591
+ "description": "Universal anisotropy index"
2592
+ },
2593
+ "homogeneous_poisson": {
2594
+ "oneOf": [
2595
+ {
2596
+ "type": "number"
2597
+ },
2598
+ {
2599
+ "type": "null"
2600
+ }
2601
+ ],
2602
+ "description": "Homogeneous Poisson ratio"
2603
+ },
2604
+ "e_total": {
2605
+ "type": [
2606
+ "number",
2607
+ "null"
2608
+ ],
2609
+ "description": "Total energy"
2610
+ },
2611
+ "e_ionic": {
2612
+ "type": [
2613
+ "number",
2614
+ "null"
2615
+ ],
2616
+ "description": "Ionic energy"
2617
+ },
2618
+ "e_electronic": {
2619
+ "type": [
2620
+ "number",
2621
+ "null"
2622
+ ],
2623
+ "description": "Electronic energy"
2624
+ },
2625
+ "n": {
2626
+ "type": [
2627
+ "number",
2628
+ "null"
2629
+ ],
2630
+ "description": "Refractive index"
2631
+ },
2632
+ "e_ij_max": {
2633
+ "type": [
2634
+ "number",
2635
+ "null"
2636
+ ],
2637
+ "description": "Maximum elastic constant"
2638
+ },
2639
+ "weighted_surface_energy_EV_PER_ANG2": {
2640
+ "type": [
2641
+ "number",
2642
+ "null"
2643
+ ],
2644
+ "description": "Weighted surface energy in eV/Ų"
2645
+ },
2646
+ "weighted_surface_energy": {
2647
+ "type": [
2648
+ "number",
2649
+ "null"
2650
+ ],
2651
+ "description": "Weighted surface energy"
2652
+ },
2653
+ "weighted_work_function": {
2654
+ "type": [
2655
+ "number",
2656
+ "null"
2657
+ ],
2658
+ "description": "Weighted work function"
2659
+ },
2660
+ "surface_anisotropy": {
2661
+ "type": [
2662
+ "number",
2663
+ "null"
2664
+ ],
2665
+ "description": "Surface anisotropy"
2666
+ },
2667
+ "shape_factor": {
2668
+ "type": [
2669
+ "number",
2670
+ "null"
2671
+ ],
2672
+ "description": "Shape factor"
2673
+ },
2674
+ "has_reconstructed": {
2675
+ "type": [
2676
+ "boolean",
2677
+ "null"
2678
+ ],
2679
+ "description": "Whether surface has reconstruction"
2680
+ },
2681
+ "possible_species": {
2682
+ "oneOf": [
2683
+ {
2684
+ "type": "array",
2685
+ "items": {
2686
+ "type": "string"
2687
+ }
2688
+ },
2689
+ {
2690
+ "type": "null"
2691
+ }
2692
+ ],
2693
+ "description": "Possible ionic species"
2694
+ },
2695
+ "has_props": {
2696
+ "type": "object",
2697
+ "required": [
2698
+ "materials",
2699
+ "thermo",
2700
+ "xas",
2701
+ "grain_boundaries",
2702
+ "chemenv",
2703
+ "electronic_structure",
2704
+ "absorption",
2705
+ "bandstructure",
2706
+ "dos",
2707
+ "magnetism",
2708
+ "elasticity",
2709
+ "dielectric",
2710
+ "piezoelectric",
2711
+ "surface_properties",
2712
+ "oxi_states",
2713
+ "provenance",
2714
+ "charge_density",
2715
+ "eos",
2716
+ "phonon",
2717
+ "insertion_electrodes",
2718
+ "substrates"
2719
+ ],
2720
+ "properties": {
2721
+ "materials": {
2722
+ "type": "boolean"
2723
+ },
2724
+ "thermo": {
2725
+ "type": "boolean"
2726
+ },
2727
+ "xas": {
2728
+ "type": "boolean"
2729
+ },
2730
+ "grain_boundaries": {
2731
+ "type": "boolean"
2732
+ },
2733
+ "chemenv": {
2734
+ "type": "boolean"
2735
+ },
2736
+ "electronic_structure": {
2737
+ "type": "boolean"
2738
+ },
2739
+ "absorption": {
2740
+ "type": "boolean"
2741
+ },
2742
+ "bandstructure": {
2743
+ "type": "boolean"
2744
+ },
2745
+ "dos": {
2746
+ "type": "boolean"
2747
+ },
2748
+ "magnetism": {
2749
+ "type": "boolean"
2750
+ },
2751
+ "elasticity": {
2752
+ "type": "boolean"
2753
+ },
2754
+ "dielectric": {
2755
+ "type": "boolean"
2756
+ },
2757
+ "piezoelectric": {
2758
+ "type": "boolean"
2759
+ },
2760
+ "surface_properties": {
2761
+ "type": "boolean"
2762
+ },
2763
+ "oxi_states": {
2764
+ "type": "boolean"
2765
+ },
2766
+ "provenance": {
2767
+ "type": "boolean"
2768
+ },
2769
+ "charge_density": {
2770
+ "type": "boolean"
2771
+ },
2772
+ "eos": {
2773
+ "type": "boolean"
2774
+ },
2775
+ "phonon": {
2776
+ "type": "boolean"
2777
+ },
2778
+ "insertion_electrodes": {
2779
+ "type": "boolean"
2780
+ },
2781
+ "substrates": {
2782
+ "type": "boolean"
2783
+ }
2784
+ }
2785
+ },
2786
+ "theoretical": {
2787
+ "type": "boolean",
2788
+ "description": "Whether this is a theoretical material"
2789
+ },
2790
+ "database_IDs": {
2791
+ "type": "object",
2792
+ "properties": {
2793
+ "icsd": {
2794
+ "type": "array",
2795
+ "description": "ICSD database identifiers",
2796
+ "items": {
2797
+ "type": "string"
2798
+ }
2799
+ }
2800
+ }
2801
+ }
2802
+ }
2803
+ }