@mat3ra/esse 2025.10.8-0 → 2025.11.7-0

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Files changed (49) 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/schema/apse/db/materials_project/2025.9.25/summary.json +2803 -0
  4. package/dist/js/schema/apse/db/materials_project/legacy/material.json +297 -0
  5. package/dist/js/schema/apse/db/third_party_sources.json +20 -0
  6. package/dist/js/schema/material.json +9 -3
  7. package/dist/js/schema/materials_category/compound_pristine_structures/two_dimensional/interface/configuration.json +81 -27
  8. package/dist/js/schema/materials_category/defective_structures/one_dimensional/grain_boundary_linear/configuration.json +81 -27
  9. package/dist/js/schema/materials_category/defective_structures/two_dimensional/adatom/configuration.json +36 -12
  10. package/dist/js/schema/materials_category/defective_structures/two_dimensional/grain_boundary_planar/configuration.json +81 -27
  11. package/dist/js/schema/materials_category/defective_structures/two_dimensional/island/configuration.json +54 -18
  12. package/dist/js/schema/materials_category/defective_structures/two_dimensional/terrace/configuration.json +54 -18
  13. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/base_configuration.json +9 -3
  14. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/interstitial.json +18 -6
  15. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/substitutional.json +18 -6
  16. package/dist/js/schema/materials_category/defective_structures/zero_dimensional/point_defect/vacancy.json +9 -3
  17. package/dist/js/schema/materials_category/pristine_structures/three_dimensional/ideal_crystal.json +9 -3
  18. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanoribbon.json +27 -9
  19. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/nanotape.json +18 -6
  20. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab.json +18 -6
  21. package/dist/js/schema/materials_category/pristine_structures/two_dimensional/slab_strained_supercell.json +18 -6
  22. package/dist/js/schema/materials_category/processed_structures/two_dimensional/passivation/configuration.json +18 -6
  23. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/crystal_site.json +9 -3
  24. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/point_defect_site.json +9 -3
  25. package/dist/js/schema/materials_category_components/entities/auxiliary/zero_dimensional/void_region.json +9 -3
  26. package/dist/js/schema/materials_category_components/entities/core/three_dimensional/crystal.json +9 -3
  27. package/dist/js/schema/materials_category_components/entities/core/two_dimensional/vacuum.json +9 -3
  28. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines.json +9 -3
  29. package/dist/js/schema/materials_category_components/entities/reusable/one_dimensional/crystal_lattice_lines_unique_repeated.json +9 -3
  30. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/crystal_lattice_base.json +9 -3
  31. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_non_uniform.json +9 -3
  32. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/strained_uniform.json +9 -3
  33. package/dist/js/schema/materials_category_components/entities/reusable/three_dimensional/supercell.json +9 -3
  34. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers.json +9 -3
  35. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique.json +9 -3
  36. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/atomic_layers_unique_repeated.json +9 -3
  37. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/crystal_lattice_planes.json +9 -3
  38. package/dist/js/schema/materials_category_components/entities/reusable/two_dimensional/slab_stack_configuration.json +27 -9
  39. package/dist/js/schema/materials_category_components/operations/core/modifications/perturb.json +9 -3
  40. package/dist/js/schemas.json +1 -1
  41. package/dist/js/types.d.ts +1372 -100
  42. package/dist/js/types.js +1 -1
  43. package/example/apse/db/materials_project/2025.9.25/summary.json +1172 -0
  44. package/example/apse/db/materials_project/legacy/material.json +234 -0
  45. package/package.json +1 -1
  46. package/schema/apse/db/materials_project/2025.9.25/summary.json +1265 -0
  47. package/schema/apse/db/materials_project/legacy/material.json +297 -0
  48. package/schema/apse/db/third_party_sources.json +20 -0
  49. package/schema/material.json +8 -2
package/dist/js/example/apse/db/materials_project/legacy/material.json ADDED
@@ -0,0 +1,234 @@
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+ {
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+ "energy": -0.85663276,
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+ "energy_per_atom": -0.85663276,
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+ "volume": 114.05180544066401,
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+ "formation_energy_per_atom": 0.038769612068965564,
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+ "nsites": 1,
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+ "unit_cell_formula": {
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+ "Cs": 1
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+ "pretty_formula": "Cs",
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+ "is_hubbard": false,
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+ "elements": [
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+ "e_above_hull": 0.038769612068965564,
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+ "source": "spglib",
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+ "symbol": "Im-3m",
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+ "number": 229,
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+ "point_group": "m-3m",
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+ "crystal_system": "cubic",
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+ "hall": "-I 4 2 3"
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+ },
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+ "task_ids": [
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+ "mp-990461",
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+ "cif": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29144986\n_cell_length_b 5.29144986\n_cell_length_c 5.29144986\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs1\n_cell_volume 114.05180544\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.00000000 0.00000000 0.00000000 1\n",
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+ "total_magnetization": 0.0023078,
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+ "material_id": "mp-1",
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+ "oxide_type": "None",
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+ "tags": [
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+ "Cesium",
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+ "Cesium - LT"
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+ ],
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+ "elasticity": {
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+ "elastic_anisotropy": 104.62,
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+ "compliance_tensor": [
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+ "warnings": [
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+ "c11 and c12 are within 5% or c12 is greater than c11",
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+ "c11 and c13 are within 5% or c13 is greater than c11",
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+ "c11 and c23 are within 5% or c23 is greater than c11",
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+ "One or more K, G below 2 GPa"
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+ }