@mat3ra/esse 2025.5.16-0 → 2025.5.17-0

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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/definitions/chemical_elements.json ADDED
@@ -0,0 +1,267 @@
1
+ {
2
+ "$id": "definitions/chemical-elements",
3
+ "title": "Chemical Element Symbols",
4
+ "periodic_table": {
5
+ "enum": [
6
+ "H",
7
+ "He",
8
+ "Li",
9
+ "Be",
10
+ "B",
11
+ "C",
12
+ "N",
13
+ "O",
14
+ "F",
15
+ "Ne",
16
+ "Na",
17
+ "Mg",
18
+ "Al",
19
+ "Si",
20
+ "P",
21
+ "S",
22
+ "Cl",
23
+ "Ar",
24
+ "K",
25
+ "Ca",
26
+ "Sc",
27
+ "Ti",
28
+ "V",
29
+ "Cr",
30
+ "Mn",
31
+ "Fe",
32
+ "Co",
33
+ "Ni",
34
+ "Cu",
35
+ "Zn",
36
+ "Ga",
37
+ "Ge",
38
+ "As",
39
+ "Se",
40
+ "Br",
41
+ "Kr",
42
+ "Rb",
43
+ "Sr",
44
+ "Y",
45
+ "Zr",
46
+ "Nb",
47
+ "Mo",
48
+ "Tc",
49
+ "Ru",
50
+ "Rh",
51
+ "Pd",
52
+ "Ag",
53
+ "Cd",
54
+ "In",
55
+ "Sn",
56
+ "Sb",
57
+ "Te",
58
+ "I",
59
+ "Xe",
60
+ "Cs",
61
+ "Ba",
62
+ "La",
63
+ "Ce",
64
+ "Pr",
65
+ "Nd",
66
+ "Pm",
67
+ "Sm",
68
+ "Eu",
69
+ "Gd",
70
+ "Tb",
71
+ "Dy",
72
+ "Ho",
73
+ "Er",
74
+ "Tm",
75
+ "Yb",
76
+ "Lu",
77
+ "Hf",
78
+ "Ta",
79
+ "W",
80
+ "Re",
81
+ "Os",
82
+ "Ir",
83
+ "Pt",
84
+ "Au",
85
+ "Hg",
86
+ "Tl",
87
+ "Pb",
88
+ "Bi",
89
+ "Po",
90
+ "At",
91
+ "Rn",
92
+ "Fr",
93
+ "Ra",
94
+ "Ac",
95
+ "Th",
96
+ "Pa",
97
+ "U",
98
+ "Np",
99
+ "Pu",
100
+ "Am",
101
+ "Cm",
102
+ "Bk",
103
+ "Cf",
104
+ "Es",
105
+ "Fm",
106
+ "Md",
107
+ "No",
108
+ "Lr",
109
+ "Rf",
110
+ "Db",
111
+ "Sg",
112
+ "Bh",
113
+ "Hs",
114
+ "Mt",
115
+ "Ds",
116
+ "Rg",
117
+ "Cn",
118
+ "Nh",
119
+ "Fl",
120
+ "Mc",
121
+ "Lv",
122
+ "Ts",
123
+ "Og"
124
+ ]
125
+ },
126
+ "extra": {
127
+ "description": "Extra elements, used for convenience purposed",
128
+ "enum": [
129
+ "X",
130
+ "Vac"
131
+ ]
132
+ },
133
+ "all": {
134
+ "description": "All elements, including extra elements",
135
+ "anyOf": [
136
+ {
137
+ "enum": [
138
+ "H",
139
+ "He",
140
+ "Li",
141
+ "Be",
142
+ "B",
143
+ "C",
144
+ "N",
145
+ "O",
146
+ "F",
147
+ "Ne",
148
+ "Na",
149
+ "Mg",
150
+ "Al",
151
+ "Si",
152
+ "P",
153
+ "S",
154
+ "Cl",
155
+ "Ar",
156
+ "K",
157
+ "Ca",
158
+ "Sc",
159
+ "Ti",
160
+ "V",
161
+ "Cr",
162
+ "Mn",
163
+ "Fe",
164
+ "Co",
165
+ "Ni",
166
+ "Cu",
167
+ "Zn",
168
+ "Ga",
169
+ "Ge",
170
+ "As",
171
+ "Se",
172
+ "Br",
173
+ "Kr",
174
+ "Rb",
175
+ "Sr",
176
+ "Y",
177
+ "Zr",
178
+ "Nb",
179
+ "Mo",
180
+ "Tc",
181
+ "Ru",
182
+ "Rh",
183
+ "Pd",
184
+ "Ag",
185
+ "Cd",
186
+ "In",
187
+ "Sn",
188
+ "Sb",
189
+ "Te",
190
+ "I",
191
+ "Xe",
192
+ "Cs",
193
+ "Ba",
194
+ "La",
195
+ "Ce",
196
+ "Pr",
197
+ "Nd",
198
+ "Pm",
199
+ "Sm",
200
+ "Eu",
201
+ "Gd",
202
+ "Tb",
203
+ "Dy",
204
+ "Ho",
205
+ "Er",
206
+ "Tm",
207
+ "Yb",
208
+ "Lu",
209
+ "Hf",
210
+ "Ta",
211
+ "W",
212
+ "Re",
213
+ "Os",
214
+ "Ir",
215
+ "Pt",
216
+ "Au",
217
+ "Hg",
218
+ "Tl",
219
+ "Pb",
220
+ "Bi",
221
+ "Po",
222
+ "At",
223
+ "Rn",
224
+ "Fr",
225
+ "Ra",
226
+ "Ac",
227
+ "Th",
228
+ "Pa",
229
+ "U",
230
+ "Np",
231
+ "Pu",
232
+ "Am",
233
+ "Cm",
234
+ "Bk",
235
+ "Cf",
236
+ "Es",
237
+ "Fm",
238
+ "Md",
239
+ "No",
240
+ "Lr",
241
+ "Rf",
242
+ "Db",
243
+ "Sg",
244
+ "Bh",
245
+ "Hs",
246
+ "Mt",
247
+ "Ds",
248
+ "Rg",
249
+ "Cn",
250
+ "Nh",
251
+ "Fl",
252
+ "Mc",
253
+ "Lv",
254
+ "Ts",
255
+ "Og"
256
+ ]
257
+ },
258
+ {
259
+ "description": "Extra elements, used for convenience purposed",
260
+ "enum": [
261
+ "X",
262
+ "Vac"
263
+ ]
264
+ }
265
+ ]
266
+ }
267
+ }
package/dist/js/schema/definitions/materials.json ADDED
@@ -0,0 +1,22 @@
1
+ {
2
+ "$id": "definitions/materials",
3
+ "title": "Materials Definitions",
4
+ "form_factor": {
5
+ "description": "Form factor of the material",
6
+ "enum": [
7
+ "bulk",
8
+ "slab",
9
+ "monolayer",
10
+ "nanoribbon"
11
+ ]
12
+ },
13
+ "dimensionality": {
14
+ "description": "Dimensionality of the material",
15
+ "enum": [
16
+ "zero-dimensional",
17
+ "one-dimensional",
18
+ "two-dimensional",
19
+ "three-dimensional"
20
+ ]
21
+ }
22
+ }
package/dist/js/schema/element.json CHANGED
@@ -5,8 +5,126 @@
5
5
  "type": "object",
6
6
  "properties": {
7
7
  "symbol": {
8
- "description": "Element symbol.",
9
- "type": "string"
8
+ "enum": [
9
+ "H",
10
+ "He",
11
+ "Li",
12
+ "Be",
13
+ "B",
14
+ "C",
15
+ "N",
16
+ "O",
17
+ "F",
18
+ "Ne",
19
+ "Na",
20
+ "Mg",
21
+ "Al",
22
+ "Si",
23
+ "P",
24
+ "S",
25
+ "Cl",
26
+ "Ar",
27
+ "K",
28
+ "Ca",
29
+ "Sc",
30
+ "Ti",
31
+ "V",
32
+ "Cr",
33
+ "Mn",
34
+ "Fe",
35
+ "Co",
36
+ "Ni",
37
+ "Cu",
38
+ "Zn",
39
+ "Ga",
40
+ "Ge",
41
+ "As",
42
+ "Se",
43
+ "Br",
44
+ "Kr",
45
+ "Rb",
46
+ "Sr",
47
+ "Y",
48
+ "Zr",
49
+ "Nb",
50
+ "Mo",
51
+ "Tc",
52
+ "Ru",
53
+ "Rh",
54
+ "Pd",
55
+ "Ag",
56
+ "Cd",
57
+ "In",
58
+ "Sn",
59
+ "Sb",
60
+ "Te",
61
+ "I",
62
+ "Xe",
63
+ "Cs",
64
+ "Ba",
65
+ "La",
66
+ "Ce",
67
+ "Pr",
68
+ "Nd",
69
+ "Pm",
70
+ "Sm",
71
+ "Eu",
72
+ "Gd",
73
+ "Tb",
74
+ "Dy",
75
+ "Ho",
76
+ "Er",
77
+ "Tm",
78
+ "Yb",
79
+ "Lu",
80
+ "Hf",
81
+ "Ta",
82
+ "W",
83
+ "Re",
84
+ "Os",
85
+ "Ir",
86
+ "Pt",
87
+ "Au",
88
+ "Hg",
89
+ "Tl",
90
+ "Pb",
91
+ "Bi",
92
+ "Po",
93
+ "At",
94
+ "Rn",
95
+ "Fr",
96
+ "Ra",
97
+ "Ac",
98
+ "Th",
99
+ "Pa",
100
+ "U",
101
+ "Np",
102
+ "Pu",
103
+ "Am",
104
+ "Cm",
105
+ "Bk",
106
+ "Cf",
107
+ "Es",
108
+ "Fm",
109
+ "Md",
110
+ "No",
111
+ "Lr",
112
+ "Rf",
113
+ "Db",
114
+ "Sg",
115
+ "Bh",
116
+ "Hs",
117
+ "Mt",
118
+ "Ds",
119
+ "Rg",
120
+ "Cn",
121
+ "Nh",
122
+ "Fl",
123
+ "Mc",
124
+ "Lv",
125
+ "Ts",
126
+ "Og"
127
+ ]
10
128
  },
11
129
  "properties": {
12
130
  "type": "array",
package/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json CHANGED
@@ -17,8 +17,136 @@
17
17
  "properties": {
18
18
  "chemical_elements": {
19
19
  "title": "Chemical Elements",
20
- "description": "Chemical elements at the termination",
21
- "type": "string"
20
+ "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
21
+ "type": "string",
22
+ "anyOf": [
23
+ {
24
+ "enum": [
25
+ "H",
26
+ "He",
27
+ "Li",
28
+ "Be",
29
+ "B",
30
+ "C",
31
+ "N",
32
+ "O",
33
+ "F",
34
+ "Ne",
35
+ "Na",
36
+ "Mg",
37
+ "Al",
38
+ "Si",
39
+ "P",
40
+ "S",
41
+ "Cl",
42
+ "Ar",
43
+ "K",
44
+ "Ca",
45
+ "Sc",
46
+ "Ti",
47
+ "V",
48
+ "Cr",
49
+ "Mn",
50
+ "Fe",
51
+ "Co",
52
+ "Ni",
53
+ "Cu",
54
+ "Zn",
55
+ "Ga",
56
+ "Ge",
57
+ "As",
58
+ "Se",
59
+ "Br",
60
+ "Kr",
61
+ "Rb",
62
+ "Sr",
63
+ "Y",
64
+ "Zr",
65
+ "Nb",
66
+ "Mo",
67
+ "Tc",
68
+ "Ru",
69
+ "Rh",
70
+ "Pd",
71
+ "Ag",
72
+ "Cd",
73
+ "In",
74
+ "Sn",
75
+ "Sb",
76
+ "Te",
77
+ "I",
78
+ "Xe",
79
+ "Cs",
80
+ "Ba",
81
+ "La",
82
+ "Ce",
83
+ "Pr",
84
+ "Nd",
85
+ "Pm",
86
+ "Sm",
87
+ "Eu",
88
+ "Gd",
89
+ "Tb",
90
+ "Dy",
91
+ "Ho",
92
+ "Er",
93
+ "Tm",
94
+ "Yb",
95
+ "Lu",
96
+ "Hf",
97
+ "Ta",
98
+ "W",
99
+ "Re",
100
+ "Os",
101
+ "Ir",
102
+ "Pt",
103
+ "Au",
104
+ "Hg",
105
+ "Tl",
106
+ "Pb",
107
+ "Bi",
108
+ "Po",
109
+ "At",
110
+ "Rn",
111
+ "Fr",
112
+ "Ra",
113
+ "Ac",
114
+ "Th",
115
+ "Pa",
116
+ "U",
117
+ "Np",
118
+ "Pu",
119
+ "Am",
120
+ "Cm",
121
+ "Bk",
122
+ "Cf",
123
+ "Es",
124
+ "Fm",
125
+ "Md",
126
+ "No",
127
+ "Lr",
128
+ "Rf",
129
+ "Db",
130
+ "Sg",
131
+ "Bh",
132
+ "Hs",
133
+ "Mt",
134
+ "Ds",
135
+ "Rg",
136
+ "Cn",
137
+ "Nh",
138
+ "Fl",
139
+ "Mc",
140
+ "Lv",
141
+ "Ts",
142
+ "Og"
143
+ ]
144
+ },
145
+ {
146
+ "type": "string",
147
+ "pattern": "^[A-Z][a-z]?([A-Z][a-z]?)*$"
148
+ }
149
+ ]
22
150
  },
23
151
  "space_group_symmetry_label": {
24
152
  "title": "Space Group Symmetry Label",
package/dist/js/schema/material/reusable/slab/enums/exposed_face.json ADDED
@@ -0,0 +1,11 @@
1
+ {
2
+ "$id": "material/reusable/slab/enums/exposed-face",
3
+ "$schema": "http://json-schema.org/draft-07/schema#",
4
+ "title": "Slab Exposed Face Enum",
5
+ "$comment": "The slab exposed face (as used by passivation and analysis)",
6
+ "enum": [
7
+ "top",
8
+ "bottom",
9
+ "both"
10
+ ]
11
+ }
package/dist/js/schema/material/reusable/slab/number_of_layers.json CHANGED
@@ -1,7 +1,7 @@
1
1
  {
2
2
  "$id": "material/reusable/slab/number-of-layers",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "number_of_layers Schema",
4
+ "title": "Number of Layers Schema",
5
5
  "description": "Number of atomic layers in a structural component",
6
6
  "type": "integer",
7
7
  "minimum": 1,