@mat3ra/esse 2025.5.16-0 → 2025.5.16-1

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Files changed (34) hide show
  1. package/dist/js/example/materials_category/defects/configuration.json +130 -0
  2. package/dist/js/example/materials_category/defects/zero_dimensional/point/configuration.json +138 -0
  3. package/dist/js/schema/element.json +120 -2
  4. package/dist/js/schema/enums/chemical_elements.json +267 -0
  5. package/dist/js/schema/material/builders/single_material/two_dimensional/slab/selector_parameters.json +130 -2
  6. package/dist/js/schema/material/reusable/slab/enums/exposed_face.json +11 -0
  7. package/dist/js/schema/material/reusable/slab/number_of_layers.json +1 -1
  8. package/dist/js/schema/material/reusable/slab/termination.json +130 -2
  9. package/dist/js/schema/material/reusable/slab/vacuum.json +1 -1
  10. package/dist/js/schema/material.json +133 -2
  11. package/dist/js/schema/materials_category/defects/configuration.json +772 -0
  12. package/dist/js/schema/materials_category/defects/enums/point_defect_type.json +11 -0
  13. package/dist/js/schema/materials_category/defects/zero_dimensional/point/configuration.json +919 -0
  14. package/dist/js/schema/materials_category/single_material/two_dimensional/slab/configuration.json +135 -4
  15. package/dist/js/schema/properties_directory/structural/basis/atomic_element.json +133 -2
  16. package/dist/js/schema/properties_directory/structural/basis/atomic_elements.json +133 -2
  17. package/dist/js/schema/properties_directory/structural/basis.json +133 -2
  18. package/dist/js/schemas.json +1 -1
  19. package/dist/js/types.d.ts +765 -219
  20. package/example/materials_category/defects/configuration.json +5 -0
  21. package/example/materials_category/defects/zero_dimensional/point/configuration.json +11 -0
  22. package/package.json +1 -1
  23. package/schema/definitions/chemical_elements.json +144 -0
  24. package/schema/element.json +1 -2
  25. package/schema/material/reusable/slab/enums/exposed_face.json +11 -0
  26. package/schema/material/reusable/slab/number_of_layers.json +1 -1
  27. package/schema/material/reusable/slab/termination.json +11 -2
  28. package/schema/material/reusable/slab/vacuum.json +1 -1
  29. package/schema/materials_category/defects/configuration.json +21 -0
  30. package/schema/materials_category/defects/zero_dimensional/point/configuration.json +30 -0
  31. package/schema/materials_category/defects/zero_dimensional/point/enums/type.json +11 -0
  32. package/schema/properties_directory/structural/basis/atomic_element.json +6 -1
  33. package/dist/js/schema/material/reusable/slab/enums.json +0 -11
  34. package/schema/material/reusable/slab/enums.json +0 -11
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
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  "title": "Chemical Elements",
20
- "description": "Chemical elements at the termination",
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- "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
+ ]
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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]?)*$"
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+ }
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+ ]
22
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  },
23
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  "space_group_symmetry_label": {
24
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  "title": "Space Group Symmetry Label",
package/dist/js/schema/material/reusable/slab/enums/exposed_face.json ADDED
@@ -0,0 +1,11 @@
1
+ {
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+ "$id": "material/reusable/slab/enums/exposed-face",
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+ "$schema": "http://json-schema.org/draft-07/schema#",
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+ "title": "Slab Exposed Face Enum",
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+ "$comment": "The slab exposed face (as used by passivation and analysis)",
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+ "enum": [
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+ "top",
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+ "bottom",
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+ "both"
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+ ]
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+ }
package/dist/js/schema/material/reusable/slab/number_of_layers.json CHANGED
@@ -1,7 +1,7 @@
1
1
  {
2
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  "$id": "material/reusable/slab/number-of-layers",
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  "$schema": "http://json-schema.org/draft-07/schema#",
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- "title": "number_of_layers Schema",
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+ "title": "Number of Layers Schema",
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  "description": "Number of atomic layers in a structural component",
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  "type": "integer",
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  "minimum": 1,
package/dist/js/schema/material/reusable/slab/termination.json CHANGED
@@ -11,8 +11,136 @@
11
11
  "properties": {
12
12
  "chemical_elements": {
13
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  "title": "Chemical Elements",
14
- "description": "Chemical elements at the termination",
15
- "type": "string"
14
+ "description": "Chemical elements at the termination. Can be a single element (e.g. 'Si') or a compound (e.g. 'SiO')",
15
+ "type": "string",
16
+ "anyOf": [
17
+ {
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+ "enum": [
19
+ "H",
20
+ "He",
21
+ "Li",
22
+ "Be",
23
+ "B",
24
+ "C",
25
+ "N",
26
+ "O",
27
+ "F",
28
+ "Ne",
29
+ "Na",
30
+ "Mg",
31
+ "Al",
32
+ "Si",
33
+ "P",
34
+ "S",
35
+ "Cl",
36
+ "Ar",
37
+ "K",
38
+ "Ca",
39
+ "Sc",
40
+ "Ti",
41
+ "V",
42
+ "Cr",
43
+ "Mn",
44
+ "Fe",
45
+ "Co",
46
+ "Ni",
47
+ "Cu",
48
+ "Zn",
49
+ "Ga",
50
+ "Ge",
51
+ "As",
52
+ "Se",
53
+ "Br",
54
+ "Kr",
55
+ "Rb",
56
+ "Sr",
57
+ "Y",
58
+ "Zr",
59
+ "Nb",
60
+ "Mo",
61
+ "Tc",
62
+ "Ru",
63
+ "Rh",
64
+ "Pd",
65
+ "Ag",
66
+ "Cd",
67
+ "In",
68
+ "Sn",
69
+ "Sb",
70
+ "Te",
71
+ "I",
72
+ "Xe",
73
+ "Cs",
74
+ "Ba",
75
+ "La",
76
+ "Ce",
77
+ "Pr",
78
+ "Nd",
79
+ "Pm",
80
+ "Sm",
81
+ "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",
136
+ "Og"
137
+ ]
138
+ },
139
+ {
140
+ "type": "string",
141
+ "pattern": "^[A-Z][a-z]?([A-Z][a-z]?)*$"
142
+ }
143
+ ]
16
144
  },
17
145
  "space_group_symmetry_label": {
18
146
  "title": "Space Group Symmetry Label",
package/dist/js/schema/material/reusable/slab/vacuum.json CHANGED
@@ -1,7 +1,7 @@
1
1
  {
2
2
  "$id": "material/reusable/slab/vacuum",
3
3
  "$schema": "http://json-schema.org/draft-07/schema#",
4
- "title": "Vacuum Schema",
4
+ "title": "Vacuum Thickness Schema",
5
5
  "description": "Vacuum thickness in Angstroms",
6
6
  "type": "number",
7
7
  "minimum": 0,
package/dist/js/schema/material.json CHANGED
@@ -41,8 +41,139 @@
41
41
  ],
42
42
  "properties": {
43
43
  "value": {
44
- "type": "string",
45
- "description": "value of this entry"
44
+ "description": "All elements, including extra elements",
45
+ "anyOf": [
46
+ {
47
+ "enum": [
48
+ "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
+ ],
176
+ "type": "string"
46
177
  },
47
178
  "id": {
48
179
  "description": "integer id of this entry",