@mat3ra/esse 2025.5.16-1 → 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.
- package/dist/js/example/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +138 -0
- package/dist/js/example/materials_category/defects/by_host/two_dimensional/configuration.json +135 -0
- package/dist/js/schema/{enums → definitions}/chemical_elements.json +1 -1
- package/dist/js/schema/definitions/materials.json +22 -0
- package/dist/js/schema/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +926 -0
- package/dist/js/schema/materials_category/defects/by_host/two_dimensional/configuration.json +798 -0
- package/dist/js/schema/materials_category/defects/configuration.json +672 -663
- package/dist/js/schema/materials_category/defects/zero_dimensional/complex/pair.json +2629 -0
- package/dist/js/schema/materials_category/defects/zero_dimensional/point/configuration.json +679 -673
- package/dist/js/schema/materials_category/defects/zero_dimensional/point/interstitial/configuration.json +926 -0
- package/dist/js/schema/materials_category/defects/zero_dimensional/point/substitution/configuration.json +926 -0
- package/dist/js/schema/materials_category/defects/zero_dimensional/point/vacancy/configuration.json +926 -0
- package/dist/js/schemas.json +1 -1
- package/dist/js/types.d.ts +2277 -21
- package/example/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +11 -0
- package/example/materials_category/defects/by_host/two-dimensional/configuration.json +8 -0
- package/package.json +1 -1
- package/schema/definitions/chemical_elements.json +1 -1
- package/schema/definitions/material.json +22 -0
- package/schema/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +16 -0
- package/schema/materials_category/defects/by_host/two-dimensional/configuration.json +26 -0
- package/schema/materials_category/defects/configuration.json +9 -1
- package/schema/materials_category/defects/zero-dimensional/complex/pair.json +20 -0
- package/schema/materials_category/defects/{zero_dimensional → zero-dimensional}/point/configuration.json +7 -3
- package/schema/materials_category/defects/zero-dimensional/point/interstitial/configuration.json +16 -0
- package/schema/materials_category/defects/zero-dimensional/point/substitution/configuration.json +16 -0
- package/schema/materials_category/defects/zero-dimensional/point/vacancy/configuration.json +16 -0
- /package/example/materials_category/defects/{zero_dimensional → zero-dimensional}/point/configuration.json +0 -0
- /package/schema/materials_category/defects/{zero_dimensional → zero-dimensional}/point/enums/type.json +0 -0
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"unitCellFormula": {
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"basis": {
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"description": "The base host for the defect",
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"oneOf": [
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "
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"title": "material schema",
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"properties": {
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"formula": {
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"description": "reduced chemical formula",
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"type": "string"
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},
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"unitCellFormula": {
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"description": "chemical formula based on the number of atoms of each element in the supercell",
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"type": "string"
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"basis": {
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"title": "basis schema",
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"type": "object",
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"required": [
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"elements",
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"coordinates"
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"properties": {
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"elements": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "atomic elements schema",
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"description": "atomic elements schema",
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"type": "array",
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"items": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "atomic element schema",
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"description": "chemical element of an atom according to the periodic table",
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"type": "object",
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"required": [
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"id",
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"value"
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],
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"properties": {
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"value": {
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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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"Li",
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"C",
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"Cl",
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"Ar",
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"K",
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"Ca",
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"Sc",
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"Ti",
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"Cr",
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"Zn",
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"Ge",
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"As",
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"Nd",
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"Er",
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"enum": [
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"id": {
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"coordinates": {
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"title": "atomic coordinates schema",
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"description": "atomic coordinates schema",
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+
"items": {
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210
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|
"$schema": "http://json-schema.org/draft-07/schema#",
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211
|
-
"title": "coordinate
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-
"
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-
"
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-
"
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215
|
-
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216
|
-
|
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217
|
-
|
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204
|
+
"title": "atomic coordinate schema",
|
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|
+
"description": "coordinate of an atom",
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|
+
"type": "object",
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+
"required": [
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"id",
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"value"
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+
],
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+
"properties": {
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+
"value": {
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+
"$schema": "http://json-schema.org/draft-07/schema#",
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+
"title": "coordinate 3d schema",
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|
+
"type": "array",
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216
|
+
"minItems": 3,
|
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217
|
+
"maxItems": 3,
|
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218
|
+
"description": "value of this entry",
|
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+
"items": {
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"type": "number"
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|
+
}
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},
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"id": {
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+
"description": "integer id of this entry",
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+
"type": "integer"
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|
+
}
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227
|
}
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-
},
|
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|
-
"id": {
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|
-
"description": "integer id of this entry",
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-
"type": "integer"
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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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|
-
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|
-
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|
-
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258
|
-
|
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|
+
},
|
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|
+
"units": {
|
|
231
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
232
|
+
"title": "basis units enum",
|
|
233
|
+
"enum": [
|
|
234
|
+
"crystal",
|
|
235
|
+
"cartesian"
|
|
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|
+
],
|
|
237
|
+
"default": "crystal"
|
|
238
|
+
},
|
|
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|
+
"labels": {
|
|
240
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
241
|
+
"title": "atomic labels schema",
|
|
242
|
+
"description": "atomic labels schema",
|
|
243
|
+
"type": "array",
|
|
244
|
+
"items": {
|
|
245
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
246
|
+
"title": "atomic label schema",
|
|
247
|
+
"description": "Optional label (e.g., 1, 2, as in Fe1, Fe2) to distinguish species, e.g. to have magnetic moment.",
|
|
248
|
+
"type": "object",
|
|
249
|
+
"required": [
|
|
250
|
+
"id",
|
|
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|
+
"value"
|
|
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|
+
],
|
|
253
|
+
"properties": {
|
|
254
|
+
"value": {
|
|
255
|
+
"anyOf": [
|
|
256
|
+
{
|
|
257
|
+
"type": [
|
|
258
|
+
"integer",
|
|
259
|
+
"string",
|
|
260
|
+
"number"
|
|
261
|
+
]
|
|
262
|
+
},
|
|
263
|
+
{
|
|
264
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
265
|
+
"title": "integer positive single digit",
|
|
266
|
+
"type": "integer",
|
|
267
|
+
"minimum": 1,
|
|
268
|
+
"maximum": 9
|
|
269
|
+
}
|
|
270
|
+
],
|
|
271
|
+
"description": "value of this entry"
|
|
259
272
|
},
|
|
260
|
-
{
|
|
261
|
-
"
|
|
262
|
-
"
|
|
263
|
-
"type": "integer",
|
|
264
|
-
"minimum": 1,
|
|
265
|
-
"maximum": 9
|
|
273
|
+
"id": {
|
|
274
|
+
"description": "integer id of this entry",
|
|
275
|
+
"type": "integer"
|
|
266
276
|
}
|
|
267
|
-
|
|
268
|
-
"description": "value of this entry"
|
|
269
|
-
},
|
|
270
|
-
"id": {
|
|
271
|
-
"description": "integer id of this entry",
|
|
272
|
-
"type": "integer"
|
|
277
|
+
}
|
|
273
278
|
}
|
|
274
279
|
}
|
|
275
280
|
}
|
|
276
|
-
}
|
|
277
|
-
}
|
|
278
|
-
},
|
|
279
|
-
"lattice": {
|
|
280
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
281
|
-
"title": "lattice schema",
|
|
282
|
-
"type": "object",
|
|
283
|
-
"required": [
|
|
284
|
-
"a",
|
|
285
|
-
"b",
|
|
286
|
-
"c",
|
|
287
|
-
"alpha",
|
|
288
|
-
"beta",
|
|
289
|
-
"gamma"
|
|
290
|
-
],
|
|
291
|
-
"properties": {
|
|
292
|
-
"a": {
|
|
293
|
-
"description": "length of the first lattice vector",
|
|
294
|
-
"type": "number"
|
|
295
|
-
},
|
|
296
|
-
"b": {
|
|
297
|
-
"description": "length of the second lattice vector",
|
|
298
|
-
"type": "number"
|
|
299
|
-
},
|
|
300
|
-
"c": {
|
|
301
|
-
"description": "length of the third lattice vector",
|
|
302
|
-
"type": "number"
|
|
303
|
-
},
|
|
304
|
-
"alpha": {
|
|
305
|
-
"description": "angle between first and second lattice vector",
|
|
306
|
-
"type": "number"
|
|
307
281
|
},
|
|
308
|
-
"
|
|
309
|
-
"description": "angle between second and third lattice vector",
|
|
310
|
-
"type": "number"
|
|
311
|
-
},
|
|
312
|
-
"gamma": {
|
|
313
|
-
"description": "angle between first and third lattice vector",
|
|
314
|
-
"type": "number"
|
|
315
|
-
},
|
|
316
|
-
"vectors": {
|
|
282
|
+
"lattice": {
|
|
317
283
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
318
|
-
"title": "lattice
|
|
284
|
+
"title": "lattice schema",
|
|
319
285
|
"type": "object",
|
|
320
286
|
"required": [
|
|
321
287
|
"a",
|
|
322
288
|
"b",
|
|
323
|
-
"c"
|
|
289
|
+
"c",
|
|
290
|
+
"alpha",
|
|
291
|
+
"beta",
|
|
292
|
+
"gamma"
|
|
324
293
|
],
|
|
325
294
|
"properties": {
|
|
326
295
|
"a": {
|
|
327
|
-
"
|
|
328
|
-
"
|
|
329
|
-
"type": "array",
|
|
330
|
-
"minItems": 3,
|
|
331
|
-
"maxItems": 3,
|
|
332
|
-
"items": {
|
|
333
|
-
"type": "number"
|
|
334
|
-
}
|
|
296
|
+
"description": "length of the first lattice vector",
|
|
297
|
+
"type": "number"
|
|
335
298
|
},
|
|
336
299
|
"b": {
|
|
337
|
-
"
|
|
338
|
-
"
|
|
339
|
-
"type": "array",
|
|
340
|
-
"minItems": 3,
|
|
341
|
-
"maxItems": 3,
|
|
342
|
-
"items": {
|
|
343
|
-
"type": "number"
|
|
344
|
-
}
|
|
300
|
+
"description": "length of the second lattice vector",
|
|
301
|
+
"type": "number"
|
|
345
302
|
},
|
|
346
303
|
"c": {
|
|
347
|
-
"
|
|
348
|
-
"
|
|
349
|
-
|
|
350
|
-
|
|
351
|
-
"
|
|
352
|
-
"
|
|
353
|
-
"type": "number"
|
|
354
|
-
}
|
|
304
|
+
"description": "length of the third lattice vector",
|
|
305
|
+
"type": "number"
|
|
306
|
+
},
|
|
307
|
+
"alpha": {
|
|
308
|
+
"description": "angle between first and second lattice vector",
|
|
309
|
+
"type": "number"
|
|
355
310
|
},
|
|
356
|
-
"
|
|
357
|
-
"description": "
|
|
358
|
-
"type": "number"
|
|
359
|
-
"default": 1
|
|
311
|
+
"beta": {
|
|
312
|
+
"description": "angle between second and third lattice vector",
|
|
313
|
+
"type": "number"
|
|
360
314
|
},
|
|
361
|
-
"
|
|
315
|
+
"gamma": {
|
|
316
|
+
"description": "angle between first and third lattice vector",
|
|
317
|
+
"type": "number"
|
|
318
|
+
},
|
|
319
|
+
"vectors": {
|
|
362
320
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
363
|
-
"title": "lattice vectors
|
|
364
|
-
"
|
|
365
|
-
|
|
366
|
-
"
|
|
321
|
+
"title": "lattice vectors schema",
|
|
322
|
+
"type": "object",
|
|
323
|
+
"required": [
|
|
324
|
+
"a",
|
|
325
|
+
"b",
|
|
326
|
+
"c"
|
|
367
327
|
],
|
|
368
|
-
"
|
|
369
|
-
|
|
370
|
-
|
|
371
|
-
|
|
372
|
-
|
|
373
|
-
|
|
374
|
-
|
|
375
|
-
|
|
376
|
-
|
|
377
|
-
|
|
378
|
-
|
|
379
|
-
|
|
380
|
-
|
|
381
|
-
|
|
382
|
-
|
|
383
|
-
|
|
384
|
-
|
|
385
|
-
|
|
386
|
-
|
|
387
|
-
|
|
388
|
-
|
|
389
|
-
|
|
390
|
-
|
|
391
|
-
|
|
392
|
-
|
|
393
|
-
|
|
394
|
-
|
|
395
|
-
|
|
396
|
-
|
|
397
|
-
|
|
398
|
-
|
|
399
|
-
|
|
400
|
-
|
|
401
|
-
|
|
402
|
-
|
|
403
|
-
|
|
328
|
+
"properties": {
|
|
329
|
+
"a": {
|
|
330
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
331
|
+
"title": "vector 3d schema",
|
|
332
|
+
"type": "array",
|
|
333
|
+
"minItems": 3,
|
|
334
|
+
"maxItems": 3,
|
|
335
|
+
"items": {
|
|
336
|
+
"type": "number"
|
|
337
|
+
}
|
|
338
|
+
},
|
|
339
|
+
"b": {
|
|
340
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
341
|
+
"title": "vector 3d schema",
|
|
342
|
+
"type": "array",
|
|
343
|
+
"minItems": 3,
|
|
344
|
+
"maxItems": 3,
|
|
345
|
+
"items": {
|
|
346
|
+
"type": "number"
|
|
347
|
+
}
|
|
348
|
+
},
|
|
349
|
+
"c": {
|
|
350
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
351
|
+
"title": "vector 3d schema",
|
|
352
|
+
"type": "array",
|
|
353
|
+
"minItems": 3,
|
|
354
|
+
"maxItems": 3,
|
|
355
|
+
"items": {
|
|
356
|
+
"type": "number"
|
|
357
|
+
}
|
|
358
|
+
},
|
|
359
|
+
"alat": {
|
|
360
|
+
"description": "lattice parameter for fractional coordinates",
|
|
361
|
+
"type": "number",
|
|
362
|
+
"default": 1
|
|
363
|
+
},
|
|
364
|
+
"units": {
|
|
365
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
366
|
+
"title": "lattice vectors units enum",
|
|
367
|
+
"enum": [
|
|
368
|
+
"angstrom",
|
|
369
|
+
"bohr"
|
|
370
|
+
],
|
|
371
|
+
"default": "angstrom"
|
|
372
|
+
}
|
|
373
|
+
}
|
|
374
|
+
},
|
|
375
|
+
"type": {
|
|
404
376
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
405
|
-
"title": "lattice
|
|
377
|
+
"title": "lattice type enum",
|
|
378
|
+
"type": "string",
|
|
406
379
|
"enum": [
|
|
407
|
-
"
|
|
408
|
-
"
|
|
380
|
+
"CUB",
|
|
381
|
+
"BCC",
|
|
382
|
+
"FCC",
|
|
383
|
+
"TET",
|
|
384
|
+
"MCL",
|
|
385
|
+
"ORC",
|
|
386
|
+
"ORCC",
|
|
387
|
+
"ORCF",
|
|
388
|
+
"ORCI",
|
|
389
|
+
"HEX",
|
|
390
|
+
"BCT",
|
|
391
|
+
"TRI",
|
|
392
|
+
"MCLC",
|
|
393
|
+
"RHL"
|
|
409
394
|
],
|
|
410
|
-
"default": "
|
|
395
|
+
"default": "TRI"
|
|
411
396
|
},
|
|
412
|
-
"
|
|
397
|
+
"units": {
|
|
413
398
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
414
|
-
"title": "
|
|
415
|
-
"
|
|
416
|
-
|
|
417
|
-
"
|
|
418
|
-
|
|
419
|
-
"default": "degree"
|
|
420
|
-
}
|
|
421
|
-
}
|
|
422
|
-
}
|
|
423
|
-
}
|
|
424
|
-
},
|
|
425
|
-
"derivedProperties": {
|
|
426
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
427
|
-
"title": "derived properties schema",
|
|
428
|
-
"type": "array",
|
|
429
|
-
"items": {
|
|
430
|
-
"oneOf": [
|
|
431
|
-
{
|
|
432
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
433
|
-
"title": "volume schema",
|
|
434
|
-
"type": "object",
|
|
435
|
-
"required": [
|
|
436
|
-
"value"
|
|
437
|
-
],
|
|
438
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{
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"title": "Lattice units schema",
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"type": "object",
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"default": {
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"properties": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "lattice units length enum",
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"angle": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "lattice units angle enum",
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"enum": [
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"degree",
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"default": "degree"
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"description": "space group symbol in Hermann–Mauguin notation",
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"derivedProperties": {
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "derived properties schema",
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"type": "array",
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"items": {
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"oneOf": [
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"$schema": "http://json-schema.org/draft-07/schema#",
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"title": "volume schema",
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"required": [
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"value"
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"properties": {
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"name": {
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"enum": [
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]
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},
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"units": {
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"enum": [
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},
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"value": {
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"type": "number"
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{
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"title": "density schema",
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"name": {
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},
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"enum": [
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"value": {
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@@ -506,262 +477,300 @@
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
|
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|
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"title": "symmetry schema",
|
|
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|
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"type": "object",
|
|
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|
+
"properties": {
|
|
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|
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"pointGroupSymbol": {
|
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|
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"description": "point group symbol in Schoenflies notation",
|
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|
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"type": "string"
|
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|
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},
|
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|
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"spaceGroupSymbol": {
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"description": "space group symbol in Hermann–Mauguin notation",
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},
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"tolerance": {
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"description": "tolerance used for symmetry calculation",
|
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"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
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"title": "scalar schema",
|
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"required": [
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],
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"properties": {
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"units": {
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"enum": [
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]
|
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"value": {
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},
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"name": {
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{
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"$schema": "http://json-schema.org/draft-07/schema#",
|
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|
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"title": "elemental-ratio",
|
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|
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"description": "ration of this element in the compound",
|
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|
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"type": "object",
|
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"required": [
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"properties": {
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"name": {
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"enum": [
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"elemental_ratio"
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]
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},
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"value": {
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"type": "number",
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"minimum": 0,
|
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|
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"maximum": 1
|
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|
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},
|
|
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|
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"element": {
|
|
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|
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"type": "string",
|
|
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|
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"description": "the element this ratio is for"
|
|
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|
+
}
|
|
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|
+
}
|
|
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543
|
},
|
|
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"
|
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|
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{
|
|
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|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
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|
+
"title": "p_norm",
|
|
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|
+
"description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
|
|
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|
+
"type": "object",
|
|
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|
+
"required": [
|
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|
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"value"
|
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|
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],
|
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|
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"properties": {
|
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|
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"name": {
|
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|
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"enum": [
|
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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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|
+
"degree": {
|
|
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|
+
"type": "integer",
|
|
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|
+
"description": "degree of the dimensionality of the norm"
|
|
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|
+
},
|
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|
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"value": {
|
|
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|
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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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|
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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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{
|
|
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|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
569
|
+
"title": "InChI representation schema",
|
|
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|
+
"type": "object",
|
|
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|
+
"required": [
|
|
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|
+
"value"
|
|
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|
+
],
|
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|
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"properties": {
|
|
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|
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"name": {
|
|
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|
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"enum": [
|
|
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|
+
"inchi"
|
|
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|
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]
|
|
579
|
+
},
|
|
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|
+
"value": {
|
|
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|
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"type": "string"
|
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|
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}
|
|
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|
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}
|
|
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584
|
},
|
|
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|
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|
|
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|
-
"
|
|
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|
+
{
|
|
586
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
587
|
+
"title": "InChI key representation schema",
|
|
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|
+
"type": "object",
|
|
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|
+
"required": [
|
|
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|
+
"value"
|
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|
+
],
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|
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"properties": {
|
|
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|
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"name": {
|
|
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|
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"enum": [
|
|
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|
+
"inchi_key"
|
|
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|
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]
|
|
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|
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},
|
|
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|
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"value": {
|
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|
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"type": "string"
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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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|
+
"discriminator": {
|
|
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|
+
"propertyName": "name"
|
|
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|
+
},
|
|
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|
+
"required": [
|
|
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|
+
"name"
|
|
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|
+
]
|
|
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|
+
}
|
|
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|
+
},
|
|
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|
+
"external": {
|
|
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|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
614
|
+
"title": "database source schema",
|
|
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|
+
"description": "information about a database source",
|
|
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|
+
"type": "object",
|
|
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|
+
"required": [
|
|
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|
+
"id",
|
|
619
|
+
"source",
|
|
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|
+
"origin"
|
|
621
|
+
],
|
|
622
|
+
"properties": {
|
|
623
|
+
"id": {
|
|
624
|
+
"description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
|
|
625
|
+
"oneOf": [
|
|
626
|
+
{
|
|
627
|
+
"type": "string"
|
|
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|
+
},
|
|
629
|
+
{
|
|
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|
+
"type": "number"
|
|
631
|
+
}
|
|
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|
+
]
|
|
633
|
+
},
|
|
634
|
+
"source": {
|
|
635
|
+
"description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
|
|
636
|
+
"type": "string"
|
|
637
|
+
},
|
|
638
|
+
"origin": {
|
|
639
|
+
"description": "Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).",
|
|
640
|
+
"type": "boolean"
|
|
641
|
+
},
|
|
642
|
+
"data": {
|
|
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|
+
"description": "Original response from external source.",
|
|
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|
+
"type": "object"
|
|
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|
+
},
|
|
646
|
+
"doi": {
|
|
647
|
+
"description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
|
|
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|
+
"type": "string"
|
|
649
|
+
},
|
|
650
|
+
"url": {
|
|
651
|
+
"description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
|
|
652
|
+
"type": "string"
|
|
653
|
+
}
|
|
654
|
+
}
|
|
655
|
+
},
|
|
656
|
+
"src": {
|
|
657
|
+
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
658
|
+
"title": "file source schema",
|
|
659
|
+
"description": "file source with the information inside",
|
|
660
|
+
"type": "object",
|
|
661
|
+
"required": [
|
|
662
|
+
"filename",
|
|
663
|
+
"text",
|
|
664
|
+
"hash"
|
|
665
|
+
],
|
|
666
|
+
"properties": {
|
|
667
|
+
"extension": {
|
|
668
|
+
"description": "file extension",
|
|
669
|
+
"type": "string"
|
|
670
|
+
},
|
|
671
|
+
"filename": {
|
|
672
|
+
"description": "file name without extension",
|
|
673
|
+
"type": "string"
|
|
674
|
+
},
|
|
675
|
+
"text": {
|
|
676
|
+
"description": "file content as raw text",
|
|
677
|
+
"type": "string"
|
|
678
|
+
},
|
|
679
|
+
"hash": {
|
|
680
|
+
"description": "MD5 hash based on file content",
|
|
681
|
+
"type": "string"
|
|
562
682
|
}
|
|
563
|
-
}
|
|
564
|
-
|
|
683
|
+
}
|
|
684
|
+
},
|
|
685
|
+
"scaledHash": {
|
|
686
|
+
"description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
|
|
687
|
+
"type": "string"
|
|
688
|
+
},
|
|
689
|
+
"icsdId": {
|
|
690
|
+
"description": "Corresponding ICSD id of the material",
|
|
691
|
+
"type": "integer"
|
|
692
|
+
},
|
|
693
|
+
"isNonPeriodic": {
|
|
694
|
+
"description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
|
|
695
|
+
"type": "boolean"
|
|
696
|
+
},
|
|
697
|
+
"consistencyChecks": {
|
|
698
|
+
"type": "array",
|
|
699
|
+
"items": {
|
|
565
700
|
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
566
|
-
"title": "
|
|
701
|
+
"title": "material consistency check schema",
|
|
567
702
|
"type": "object",
|
|
703
|
+
"description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
|
|
568
704
|
"required": [
|
|
569
|
-
"
|
|
705
|
+
"key",
|
|
706
|
+
"name",
|
|
707
|
+
"severity",
|
|
708
|
+
"message"
|
|
570
709
|
],
|
|
571
710
|
"properties": {
|
|
572
711
|
"name": {
|
|
712
|
+
"type": "string",
|
|
573
713
|
"enum": [
|
|
574
|
-
"
|
|
575
|
-
|
|
714
|
+
"default",
|
|
715
|
+
"atomsTooClose",
|
|
716
|
+
"atomsOverlap"
|
|
717
|
+
],
|
|
718
|
+
"description": "Name of the consistency check that is performed, which is listed in an enum."
|
|
576
719
|
},
|
|
577
|
-
"
|
|
578
|
-
"type": "string"
|
|
579
|
-
|
|
580
|
-
|
|
581
|
-
|
|
582
|
-
{
|
|
583
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
584
|
-
"title": "InChI key representation schema",
|
|
585
|
-
"type": "object",
|
|
586
|
-
"required": [
|
|
587
|
-
"value"
|
|
588
|
-
],
|
|
589
|
-
"properties": {
|
|
590
|
-
"name": {
|
|
720
|
+
"key": {
|
|
721
|
+
"type": "string",
|
|
722
|
+
"description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
|
|
723
|
+
},
|
|
724
|
+
"severity": {
|
|
591
725
|
"enum": [
|
|
592
|
-
"
|
|
593
|
-
|
|
726
|
+
"info",
|
|
727
|
+
"warning",
|
|
728
|
+
"error"
|
|
729
|
+
],
|
|
730
|
+
"description": "Severity level of the problem, which is used in UI to differentiate."
|
|
594
731
|
},
|
|
595
|
-
"
|
|
596
|
-
"type": "string"
|
|
732
|
+
"message": {
|
|
733
|
+
"type": "string",
|
|
734
|
+
"description": "Message generated by the consistency check describing the problem."
|
|
597
735
|
}
|
|
598
736
|
}
|
|
599
737
|
}
|
|
600
|
-
],
|
|
601
|
-
"discriminator": {
|
|
602
|
-
"propertyName": "name"
|
|
603
738
|
},
|
|
604
|
-
"
|
|
605
|
-
"
|
|
606
|
-
]
|
|
607
|
-
}
|
|
608
|
-
},
|
|
609
|
-
"external": {
|
|
610
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
611
|
-
"title": "database source schema",
|
|
612
|
-
"description": "information about a database source",
|
|
613
|
-
"type": "object",
|
|
614
|
-
"required": [
|
|
615
|
-
"id",
|
|
616
|
-
"source",
|
|
617
|
-
"origin"
|
|
618
|
-
],
|
|
619
|
-
"properties": {
|
|
620
|
-
"id": {
|
|
621
|
-
"description": "ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32",
|
|
622
|
-
"oneOf": [
|
|
623
|
-
{
|
|
624
|
-
"type": "string"
|
|
625
|
-
},
|
|
626
|
-
{
|
|
627
|
-
"type": "number"
|
|
628
|
-
}
|
|
629
|
-
]
|
|
630
|
-
},
|
|
631
|
-
"source": {
|
|
632
|
-
"description": "Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.",
|
|
739
|
+
"_id": {
|
|
740
|
+
"description": "entity identity",
|
|
633
741
|
"type": "string"
|
|
634
742
|
},
|
|
635
|
-
"
|
|
636
|
-
"description": "
|
|
637
|
-
"type": "boolean"
|
|
638
|
-
},
|
|
639
|
-
"data": {
|
|
640
|
-
"description": "Original response from external source.",
|
|
641
|
-
"type": "object"
|
|
642
|
-
},
|
|
643
|
-
"doi": {
|
|
644
|
-
"description": "Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506",
|
|
743
|
+
"slug": {
|
|
744
|
+
"description": "entity slug",
|
|
645
745
|
"type": "string"
|
|
646
746
|
},
|
|
647
|
-
"
|
|
648
|
-
"description": "The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers",
|
|
649
|
-
"type": "string"
|
|
650
|
-
}
|
|
651
|
-
}
|
|
652
|
-
},
|
|
653
|
-
"src": {
|
|
654
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
655
|
-
"title": "file source schema",
|
|
656
|
-
"description": "file source with the information inside",
|
|
657
|
-
"type": "object",
|
|
658
|
-
"required": [
|
|
659
|
-
"filename",
|
|
660
|
-
"text",
|
|
661
|
-
"hash"
|
|
662
|
-
],
|
|
663
|
-
"properties": {
|
|
664
|
-
"extension": {
|
|
665
|
-
"description": "file extension",
|
|
747
|
+
"systemName": {
|
|
666
748
|
"type": "string"
|
|
667
749
|
},
|
|
668
|
-
"
|
|
669
|
-
"description": "
|
|
670
|
-
"type": "string"
|
|
750
|
+
"schemaVersion": {
|
|
751
|
+
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
752
|
+
"type": "string",
|
|
753
|
+
"default": "2022.8.16"
|
|
671
754
|
},
|
|
672
|
-
"
|
|
673
|
-
"description": "
|
|
755
|
+
"name": {
|
|
756
|
+
"description": "entity name",
|
|
674
757
|
"type": "string"
|
|
675
758
|
},
|
|
676
|
-
"
|
|
677
|
-
"description": "
|
|
678
|
-
"type": "
|
|
679
|
-
|
|
680
|
-
|
|
681
|
-
|
|
682
|
-
|
|
683
|
-
"description": "Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).",
|
|
684
|
-
"type": "string"
|
|
685
|
-
},
|
|
686
|
-
"icsdId": {
|
|
687
|
-
"description": "Corresponding ICSD id of the material",
|
|
688
|
-
"type": "integer"
|
|
689
|
-
},
|
|
690
|
-
"isNonPeriodic": {
|
|
691
|
-
"description": "Whether to work in the finite molecular picture (usually with atomic orbital basis)",
|
|
692
|
-
"type": "boolean"
|
|
693
|
-
},
|
|
694
|
-
"consistencyChecks": {
|
|
695
|
-
"type": "array",
|
|
696
|
-
"items": {
|
|
697
|
-
"$schema": "http://json-schema.org/draft-07/schema#",
|
|
698
|
-
"title": "material consistency check schema",
|
|
699
|
-
"type": "object",
|
|
700
|
-
"description": "The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.",
|
|
701
|
-
"required": [
|
|
702
|
-
"key",
|
|
703
|
-
"name",
|
|
704
|
-
"severity",
|
|
705
|
-
"message"
|
|
706
|
-
],
|
|
707
|
-
"properties": {
|
|
708
|
-
"name": {
|
|
709
|
-
"type": "string",
|
|
710
|
-
"enum": [
|
|
711
|
-
"default",
|
|
712
|
-
"atomsTooClose",
|
|
713
|
-
"atomsOverlap"
|
|
714
|
-
],
|
|
715
|
-
"description": "Name of the consistency check that is performed, which is listed in an enum."
|
|
716
|
-
},
|
|
717
|
-
"key": {
|
|
718
|
-
"type": "string",
|
|
719
|
-
"description": "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"
|
|
720
|
-
},
|
|
721
|
-
"severity": {
|
|
722
|
-
"enum": [
|
|
723
|
-
"info",
|
|
724
|
-
"warning",
|
|
725
|
-
"error"
|
|
726
|
-
],
|
|
727
|
-
"description": "Severity level of the problem, which is used in UI to differentiate."
|
|
728
|
-
},
|
|
729
|
-
"message": {
|
|
730
|
-
"type": "string",
|
|
731
|
-
"description": "Message generated by the consistency check describing the problem."
|
|
732
|
-
}
|
|
759
|
+
"isDefault": {
|
|
760
|
+
"description": "Identifies that entity is defaultable",
|
|
761
|
+
"type": "boolean",
|
|
762
|
+
"default": false
|
|
763
|
+
},
|
|
764
|
+
"metadata": {
|
|
765
|
+
"type": "object"
|
|
733
766
|
}
|
|
734
767
|
}
|
|
735
768
|
},
|
|
736
|
-
|
|
737
|
-
"description": "
|
|
738
|
-
"type": "
|
|
739
|
-
},
|
|
740
|
-
"slug": {
|
|
741
|
-
"description": "entity slug",
|
|
742
|
-
"type": "string"
|
|
743
|
-
},
|
|
744
|
-
"systemName": {
|
|
745
|
-
"type": "string"
|
|
746
|
-
},
|
|
747
|
-
"schemaVersion": {
|
|
748
|
-
"description": "entity's schema version. Used to distinct between different schemas.",
|
|
749
|
-
"type": "string",
|
|
750
|
-
"default": "2022.8.16"
|
|
751
|
-
},
|
|
752
|
-
"name": {
|
|
753
|
-
"description": "entity name",
|
|
754
|
-
"type": "string"
|
|
755
|
-
},
|
|
756
|
-
"isDefault": {
|
|
757
|
-
"description": "Identifies that entity is defaultable",
|
|
758
|
-
"type": "boolean",
|
|
759
|
-
"default": false
|
|
760
|
-
},
|
|
761
|
-
"metadata": {
|
|
762
|
-
"type": "object"
|
|
769
|
+
{
|
|
770
|
+
"description": "Omit the host material when inferred from another defect (e.g. defect pair)",
|
|
771
|
+
"type": "null"
|
|
763
772
|
}
|
|
764
|
-
|
|
773
|
+
]
|
|
765
774
|
},
|
|
766
775
|
"isExternal": {
|
|
767
776
|
"description": "Whether the defect is external to the host material",
|