@mat3ra/esse 2025.5.16-0 → 2025.5.17-0

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 (52) hide show
  1. package/dist/js/example/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +138 -0
  2. package/dist/js/example/materials_category/defects/by_host/two_dimensional/configuration.json +135 -0
  3. package/dist/js/example/materials_category/defects/configuration.json +130 -0
  4. package/dist/js/example/materials_category/defects/zero_dimensional/point/configuration.json +138 -0
  5. package/dist/js/schema/definitions/chemical_elements.json +267 -0
  6. package/dist/js/schema/definitions/materials.json +22 -0
  7. package/dist/js/schema/element.json +120 -2
  8. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +130 -2
  9. package/dist/js/schema/material/reusable/slab/enums/exposed_face.json +11 -0
  10. package/dist/js/schema/material/reusable/slab/number_of_layers.json +1 -1
  11. package/dist/js/schema/material/reusable/slab/termination.json +130 -2
  12. package/dist/js/schema/material/reusable/slab/vacuum.json +1 -1
  13. package/dist/js/schema/material.json +133 -2
  14. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +926 -0
  15. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/configuration.json +798 -0
  16. package/dist/js/schema/materials_category/defects/configuration.json +781 -0
  17. package/dist/js/schema/materials_category/defects/enums/point_defect_type.json +11 -0
  18. package/dist/js/schema/materials_category/defects/zero_dimensional/complex/pair.json +2629 -0
  19. package/dist/js/schema/materials_category/defects/zero_dimensional/point/configuration.json +925 -0
  20. package/dist/js/schema/materials_category/defects/zero_dimensional/point/interstitial/configuration.json +926 -0
  21. package/dist/js/schema/materials_category/defects/zero_dimensional/point/substitution/configuration.json +926 -0
  22. package/dist/js/schema/materials_category/defects/zero_dimensional/point/vacancy/configuration.json +926 -0
  23. package/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json +135 -4
  24. package/dist/js/schema/properties_directory/structural/basis/atomic_element.json +133 -2
  25. package/dist/js/schema/properties_directory/structural/basis/atomic_elements.json +133 -2
  26. package/dist/js/schema/properties_directory/structural/basis.json +133 -2
  27. package/dist/js/schemas.json +1 -1
  28. package/dist/js/types.d.ts +3022 -220
  29. package/example/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +11 -0
  30. package/example/materials_category/defects/by_host/two-dimensional/configuration.json +8 -0
  31. package/example/materials_category/defects/configuration.json +5 -0
  32. package/example/materials_category/defects/zero-dimensional/point/configuration.json +11 -0
  33. package/package.json +1 -1
  34. package/schema/definitions/chemical_elements.json +144 -0
  35. package/schema/definitions/material.json +22 -0
  36. package/schema/element.json +1 -2
  37. package/schema/material/reusable/slab/enums/exposed_face.json +11 -0
  38. package/schema/material/reusable/slab/number_of_layers.json +1 -1
  39. package/schema/material/reusable/slab/termination.json +11 -2
  40. package/schema/material/reusable/slab/vacuum.json +1 -1
  41. package/schema/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +16 -0
  42. package/schema/materials_category/defects/by_host/two-dimensional/configuration.json +26 -0
  43. package/schema/materials_category/defects/configuration.json +29 -0
  44. package/schema/materials_category/defects/zero-dimensional/complex/pair.json +20 -0
  45. package/schema/materials_category/defects/zero-dimensional/point/configuration.json +34 -0
  46. package/schema/materials_category/defects/zero-dimensional/point/enums/type.json +11 -0
  47. package/schema/materials_category/defects/zero-dimensional/point/interstitial/configuration.json +16 -0
  48. package/schema/materials_category/defects/zero-dimensional/point/substitution/configuration.json +16 -0
  49. package/schema/materials_category/defects/zero-dimensional/point/vacancy/configuration.json +16 -0
  50. package/schema/properties_directory/structural/basis/atomic_element.json +6 -1
  51. package/dist/js/schema/material/reusable/slab/enums.json +0 -11
  52. package/schema/material/reusable/slab/enums.json +0 -11
package/dist/js/schema/material/reusable/slab/termination.json CHANGED
@@ -11,8 +11,136 @@
11
11
  "properties": {
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  "chemical_elements": {
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  "title": "Chemical Elements",
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- "description": "Chemical elements at the termination",
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- "type": "string"
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+ "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
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+ "type": "string",
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+ "anyOf": [
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+ {
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+ "enum": [
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+ "H",
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+ "He",
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+ "Li",
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+ "Be",
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+ "B",
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+ "C",
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+ "N",
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+ "O",
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+ "F",
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+ "Ne",
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+ "Na",
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+ "Mg",
31
+ "Al",
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+ "Si",
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+ "P",
34
+ "S",
35
+ "Cl",
36
+ "Ar",
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+ "K",
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+ "Ca",
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+ "Sc",
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+ "Ti",
41
+ "V",
42
+ "Cr",
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+ "Mn",
44
+ "Fe",
45
+ "Co",
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+ "Ni",
47
+ "Cu",
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+ "Zn",
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+ "Ga",
50
+ "Ge",
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+ "As",
52
+ "Se",
53
+ "Br",
54
+ "Kr",
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+ "Rb",
56
+ "Sr",
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+ "Y",
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+ "Zr",
59
+ "Nb",
60
+ "Mo",
61
+ "Tc",
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+ "Ru",
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+ "Rh",
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+ "Pd",
65
+ "Ag",
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+ "Cd",
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+ "In",
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+ "Sn",
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+ "Sb",
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+ "Te",
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+ "I",
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+ "Xe",
73
+ "Cs",
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+ "Ba",
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+ "La",
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+ "Ce",
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+ "Pr",
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+ "Nd",
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+ "Pm",
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+ "Sm",
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+ "Eu",
82
+ "Gd",
83
+ "Tb",
84
+ "Dy",
85
+ "Ho",
86
+ "Er",
87
+ "Tm",
88
+ "Yb",
89
+ "Lu",
90
+ "Hf",
91
+ "Ta",
92
+ "W",
93
+ "Re",
94
+ "Os",
95
+ "Ir",
96
+ "Pt",
97
+ "Au",
98
+ "Hg",
99
+ "Tl",
100
+ "Pb",
101
+ "Bi",
102
+ "Po",
103
+ "At",
104
+ "Rn",
105
+ "Fr",
106
+ "Ra",
107
+ "Ac",
108
+ "Th",
109
+ "Pa",
110
+ "U",
111
+ "Np",
112
+ "Pu",
113
+ "Am",
114
+ "Cm",
115
+ "Bk",
116
+ "Cf",
117
+ "Es",
118
+ "Fm",
119
+ "Md",
120
+ "No",
121
+ "Lr",
122
+ "Rf",
123
+ "Db",
124
+ "Sg",
125
+ "Bh",
126
+ "Hs",
127
+ "Mt",
128
+ "Ds",
129
+ "Rg",
130
+ "Cn",
131
+ "Nh",
132
+ "Fl",
133
+ "Mc",
134
+ "Lv",
135
+ "Ts",
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+ "Og"
137
+ ]
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+ },
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+ {
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+ "type": "string",
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+ "pattern": "^[A-Z][a-z]?([A-Z][a-z]?)*$"
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+ }
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+ ]
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  },
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  "space_group_symmetry_label": {
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  "title": "Space Group Symmetry Label",
package/dist/js/schema/material/reusable/slab/vacuum.json CHANGED
@@ -1,7 +1,7 @@
1
1
  {
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  "$id": "material/reusable/slab/vacuum",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "Vacuum Schema",
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+ "title": "Vacuum Thickness Schema",
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  "description": "Vacuum thickness in Angstroms",
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  "type": "number",
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  "minimum": 0,
package/dist/js/schema/material.json CHANGED
@@ -41,8 +41,139 @@
41
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  ],
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  "properties": {
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  "value": {
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- "type": "string",
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- "description": "value of this entry"
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+ "description": "All elements, including extra elements",
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+ "anyOf": [
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+ {
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+ "enum": [
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+ "H",
49
+ "He",
50
+ "Li",
51
+ "Be",
52
+ "B",
53
+ "C",
54
+ "N",
55
+ "O",
56
+ "F",
57
+ "Ne",
58
+ "Na",
59
+ "Mg",
60
+ "Al",
61
+ "Si",
62
+ "P",
63
+ "S",
64
+ "Cl",
65
+ "Ar",
66
+ "K",
67
+ "Ca",
68
+ "Sc",
69
+ "Ti",
70
+ "V",
71
+ "Cr",
72
+ "Mn",
73
+ "Fe",
74
+ "Co",
75
+ "Ni",
76
+ "Cu",
77
+ "Zn",
78
+ "Ga",
79
+ "Ge",
80
+ "As",
81
+ "Se",
82
+ "Br",
83
+ "Kr",
84
+ "Rb",
85
+ "Sr",
86
+ "Y",
87
+ "Zr",
88
+ "Nb",
89
+ "Mo",
90
+ "Tc",
91
+ "Ru",
92
+ "Rh",
93
+ "Pd",
94
+ "Ag",
95
+ "Cd",
96
+ "In",
97
+ "Sn",
98
+ "Sb",
99
+ "Te",
100
+ "I",
101
+ "Xe",
102
+ "Cs",
103
+ "Ba",
104
+ "La",
105
+ "Ce",
106
+ "Pr",
107
+ "Nd",
108
+ "Pm",
109
+ "Sm",
110
+ "Eu",
111
+ "Gd",
112
+ "Tb",
113
+ "Dy",
114
+ "Ho",
115
+ "Er",
116
+ "Tm",
117
+ "Yb",
118
+ "Lu",
119
+ "Hf",
120
+ "Ta",
121
+ "W",
122
+ "Re",
123
+ "Os",
124
+ "Ir",
125
+ "Pt",
126
+ "Au",
127
+ "Hg",
128
+ "Tl",
129
+ "Pb",
130
+ "Bi",
131
+ "Po",
132
+ "At",
133
+ "Rn",
134
+ "Fr",
135
+ "Ra",
136
+ "Ac",
137
+ "Th",
138
+ "Pa",
139
+ "U",
140
+ "Np",
141
+ "Pu",
142
+ "Am",
143
+ "Cm",
144
+ "Bk",
145
+ "Cf",
146
+ "Es",
147
+ "Fm",
148
+ "Md",
149
+ "No",
150
+ "Lr",
151
+ "Rf",
152
+ "Db",
153
+ "Sg",
154
+ "Bh",
155
+ "Hs",
156
+ "Mt",
157
+ "Ds",
158
+ "Rg",
159
+ "Cn",
160
+ "Nh",
161
+ "Fl",
162
+ "Mc",
163
+ "Lv",
164
+ "Ts",
165
+ "Og"
166
+ ]
167
+ },
168
+ {
169
+ "description": "Extra elements, used for convenience purposed",
170
+ "enum": [
171
+ "X",
172
+ "Vac"
173
+ ]
174
+ }
175
+ ],
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+ "type": "string"
46
177
  },
47
178
  "id": {
48
179
  "description": "integer id of this entry",