@mat3ra/esse 2025.5.16-0 → 2025.5.16-1

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 (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/example/materials_category/defects/configuration.json ADDED
@@ -0,0 +1,130 @@
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+ {
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+ "host": {
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+ "_id": "LCthJ6E2QabYCZqf3",
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+ "basis": {
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+ "coordinates": [
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+ {
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+ "id": 1,
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+ "value": [
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+ 0.25,
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+ 0.25,
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+ 0.25
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+ ]
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+ }
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+ ],
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+ "elements": [
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+ {
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+ "id": 1,
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+ "value": "Si"
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+ },
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+ {
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+ "id": 2,
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+ "value": "Si"
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+ }
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+ ],
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+ "name": "basis",
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+ "units": "crystal"
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+ },
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+ "createdAt": "2016-04-03T05:25:37.430Z",
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+ "creator": {
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+ "_id": "HtxACY2wX4b2hS8Rv",
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+ "cls": "User",
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+ "slug": "exadmin"
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+ },
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+ "derivedProperties": [
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+ {
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+ "name": "volume",
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+ "units": "angstrom^3",
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+ "value": 131.1
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+ },
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+ {
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+ "name": "density",
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+ "units": "g/cm^3",
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+ "value": 2.33
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+ },
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+ {
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+ "name": "symmetry",
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+ "spaceGroupSymbol": "Fd-3m",
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+ "tolerance": {
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+ "units": "angstrom",
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+ "value": 0.3
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+ }
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+ },
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+ {
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+ "degree": 10,
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+ "name": "p-norm",
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+ "value": 0.71
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+ },
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+ {
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+ "element": "Si",
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+ "name": "elemental_ratio",
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+ "value": 0.71
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+ },
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+ {
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+ "name": "inchi",
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+ "value": ""
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+ },
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+ {
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+ "name": "inchi_key",
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+ "value": ""
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+ }
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+ ],
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+ "exabyteId": "RKiswuxHKkF3uvLyA",
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+ "formula": "Si",
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+ "hash": "4ac3fa057e3530628eb1295c77110eaa",
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+ "isDefault": false,
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+ "isNonPeriodic": false,
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+ "lattice": {
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+ "name": "lattice",
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+ "a": 5.14,
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+ "alpha": 90,
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+ "b": 5.14,
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+ "beta": 90,
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+ "c": 5.14,
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+ "gamma": 90,
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+ "type": "CUB",
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+ "units": {
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+ "angle": "degree",
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+ "length": "angstrom"
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+ },
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+ "vectors": {
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+ "a": [
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+ 5,
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+ 0.000121312,
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+ 0.000131415
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+ ],
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+ "alat": 1,
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+ "b": [
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+ 5,
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+ ],
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+ "c": [
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+ 0.000121312,
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+ 5
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+ ],
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+ "units": "angstrom"
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+ }
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+ },
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+ "name": "Silicon FCC",
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+ "owner": {
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+ "_id": "HtxACY2wX4b2hS8Rv",
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+ "cls": "Account",
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+ "slug": "exabyte"
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+ },
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+ "scaledHash": "5bd4eb168e3530628eb1295d88221cbb",
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+ "schemaVersion": "0.2.0",
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+ "slug": "silicon-fcc",
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+ "unitCellFormula": "Si2",
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+ "updatedAt": "2016-04-04T17:58:42.867Z"
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+ }
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+ }
package/dist/js/example/materials_category/defects/zero_dimensional/point/configuration.json ADDED
@@ -0,0 +1,138 @@
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+ {
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+ "type": "vacancy",
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+ "coordinate": [
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+ 0.25,
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+ 0.25,
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+ 0.25
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+ ],
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+ "use_cartesian_coordinates": false,
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+ "placement_method": "crystal_site",
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+ "host": {
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+ "_id": "LCthJ6E2QabYCZqf3",
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+ "basis": {
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+ "coordinates": [
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+ {
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+ "id": 1,
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+ "value": [
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+ 0,
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+ ]
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+ },
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+ {
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+ "id": 2,
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+ "value": [
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+ 0.25,
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+ 0.25
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+ ]
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+ }
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+ ],
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+ "elements": [
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+ {
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+ "id": 1,
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+ "value": "Si"
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+ },
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+ {
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+ "id": 2,
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+ "value": "Si"
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+ }
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+ ],
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+ "name": "basis",
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+ "units": "crystal"
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+ },
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+ "createdAt": "2016-04-03T05:25:37.430Z",
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+ "creator": {
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+ "_id": "HtxACY2wX4b2hS8Rv",
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+ "cls": "User",
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+ "slug": "exadmin"
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+ },
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+ "derivedProperties": [
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+ {
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+ "name": "volume",
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+ "units": "angstrom^3",
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+ "value": 131.1
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+ },
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+ {
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+ "name": "density",
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+ "units": "g/cm^3",
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+ "value": 2.33
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+ },
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+ {
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+ "name": "symmetry",
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+ "spaceGroupSymbol": "Fd-3m",
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+ "tolerance": {
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+ "units": "angstrom",
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+ "value": 0.3
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+ }
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+ },
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+ {
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+ "degree": 10,
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+ "name": "p-norm",
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+ "value": 0.71
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+ },
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+ {
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+ "element": "Si",
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+ "name": "elemental_ratio",
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+ "value": 0.71
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+ },
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+ {
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+ "name": "inchi",
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+ "value": ""
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+ },
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+ {
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+ "name": "inchi_key",
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+ "value": ""
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+ }
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+ ],
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+ "exabyteId": "RKiswuxHKkF3uvLyA",
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+ "formula": "Si",
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+ "hash": "4ac3fa057e3530628eb1295c77110eaa",
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+ "isDefault": false,
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+ "isNonPeriodic": false,
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+ "lattice": {
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+ "name": "lattice",
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+ "a": 5.14,
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+ "alpha": 90,
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+ "b": 5.14,
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+ "beta": 90,
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+ "c": 5.14,
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+ "gamma": 90,
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+ "type": "CUB",
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+ "units": {
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+ "angle": "degree",
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+ "length": "angstrom"
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+ },
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+ "vectors": {
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+ "a": [
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+ 5,
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+ 0.000121312,
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+ 0.000131415
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+ ],
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+ "alat": 1,
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+ "b": [
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+ 0.000121312,
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+ 5,
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+ 0.000121314
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+ ],
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+ "c": [
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+ 0.000121313,
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+ 0.000121312,
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+ 5
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+ ],
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+ "units": "angstrom"
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+ }
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+ },
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+ "name": "Silicon FCC",
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+ "owner": {
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+ "_id": "HtxACY2wX4b2hS8Rv",
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+ "cls": "Account",
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+ "slug": "exabyte"
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+ },
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+ "scaledHash": "5bd4eb168e3530628eb1295d88221cbb",
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+ "schemaVersion": "0.2.0",
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+ "slug": "silicon-fcc",
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+ "unitCellFormula": "Si2",
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+ "updatedAt": "2016-04-04T17:58:42.867Z"
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+ }
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+ }
package/dist/js/schema/element.json CHANGED
@@ -5,8 +5,126 @@
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  "type": "object",
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  "properties": {
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7
  "symbol": {
8
- "description": "Element symbol.",
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- "type": "string"
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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",
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+ "Al",
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+ "Si",
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+ "P",
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+ "S",
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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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+ "V",
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+ "Cr",
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+ "Mn",
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+ "Fe",
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+ "Co",
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+ "Ni",
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+ "Cu",
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+ "Zn",
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+ "Ga",
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+ "Ge",
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+ "As",
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+ "Se",
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+ "Br",
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+ "Kr",
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+ "Rb",
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+ "Sr",
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+ "Y",
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+ "Zr",
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+ "Nb",
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+ "Mo",
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+ "Tc",
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+ "Ru",
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+ "Rh",
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+ "Pd",
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+ "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",
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+ "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",
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+ "Gd",
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+ "Tb",
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+ "Dy",
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+ "Ho",
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+ "Er",
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+ "Tm",
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+ "Yb",
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+ "Lu",
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+ "Hf",
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+ "Ta",
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+ "W",
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+ "Re",
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+ "Os",
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+ "Ir",
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+ "Pt",
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+ "Au",
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+ "Hg",
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+ "Tl",
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+ "Pb",
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+ "Bi",
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+ "Po",
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+ "At",
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+ "Rn",
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+ "Fr",
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+ "Ra",
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+ "Ac",
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+ "Th",
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+ "Pa",
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+ "U",
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+ "Np",
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+ "Pu",
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+ "Am",
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+ "Cm",
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+ "Bk",
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+ "Cf",
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+ "Es",
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+ "Fm",
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+ "Md",
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+ "No",
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+ "Lr",
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+ "Rf",
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+ "Db",
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+ "Bh",
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+ "Hs",
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+ "Mt",
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+ "Ds",
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+ "Rg",
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+ "Cn",
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+ "Nh",
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+ "Fl",
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+ "Mc",
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+ "Lv",
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+ "Ts",
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+ "Og"
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+ ]
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  },
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  "properties": {
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  "type": "array",
package/dist/js/schema/enums/chemical_elements.json ADDED
@@ -0,0 +1,267 @@
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+ {
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+ "$id": "enums/chemical-elements",
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+ "title": "Chemical Element Symbols",
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+ "periodic_table": {
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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",
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+ "Al",
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+ "Si",
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+ "P",
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+ "S",
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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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+ "V",
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+ "Cr",
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+ "Mn",
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+ "Fe",
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+ "Co",
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+ "Ni",
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+ "Cu",
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+ "Zn",
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+ "Ga",
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+ "Ge",
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+ "As",
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+ "Se",
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+ "Br",
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+ "Kr",
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+ "Rb",
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+ "Sr",
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+ "Y",
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+ "Zr",
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+ "Nb",
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+ "Mo",
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+ "Tc",
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+ "Ru",
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+ "Rh",
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+ "Pd",
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+ "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",
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+ "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",
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+ "Gd",
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+ "Tb",
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+ "Dy",
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+ "Ho",
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+ "Er",
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+ "Tm",
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+ "Yb",
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+ "Lu",
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+ "Hf",
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+ "Ta",
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+ "W",
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+ "Re",
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+ "Os",
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+ "Ir",
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+ "Pt",
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+ "Au",
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+ "Hg",
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+ "Tl",
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+ "Pb",
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+ "Bi",
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+ "Po",
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+ "At",
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+ "Rn",
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+ "Fr",
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+ "Ra",
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+ "Ac",
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+ "Th",
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+ "Pa",
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+ "U",
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+ "Np",
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+ "Pu",
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+ "Am",
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+ "Cm",
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+ "Bk",
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+ "Cf",
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+ "Es",
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+ "Fm",
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+ "Md",
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+ "No",
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+ "Lr",
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+ "Rf",
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+ "Db",
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+ "Sg",
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+ "Bh",
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+ "Hs",
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+ "Mt",
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+ "Ds",
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+ "Rg",
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+ "Cn",
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+ "Nh",
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+ "Fl",
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+ "Mc",
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+ "Lv",
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+ "Ts",
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+ "Og"
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+ ]
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+ },
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+ "extra": {
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+ "description": "Extra elements, used for convenience purposed",
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+ "enum": [
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+ "X",
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+ "Vac"
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+ ]
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+ },
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+ "all": {
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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",
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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",
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+ "Al",
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+ "Si",
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+ "P",
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+ "S",
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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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+ "V",
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+ "Cr",
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+ "Mn",
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+ "Fe",
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+ "Co",
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+ "Ni",
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+ "Cu",
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+ "Zn",
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+ "Ga",
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+ "Ge",
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+ "As",
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+ "Se",
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+ "Br",
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+ "Kr",
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+ "Rb",
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+ "Sr",
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+ "Y",
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+ "Zr",
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+ "Nb",
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+ "Mo",
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+ "Tc",
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+ "Ru",
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+ "Rh",
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+ "Pd",
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+ "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",
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+ "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",
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+ "Gd",
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+ "Tb",
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+ "Dy",
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+ "Ho",
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+ "Er",
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+ "Tm",
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+ "Yb",
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+ "Lu",
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+ "Hf",
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+ "Ta",
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+ "W",
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+ "Re",
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+ "Os",
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+ "Ir",
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+ "Pt",
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+ "Au",
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+ "Hg",
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+ "Tl",
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+ "Pb",
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+ "Bi",
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+ "Po",
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+ "At",
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+ "Rn",
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+ "Fr",
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+ "Ra",
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+ "Ac",
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+ "Th",
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+ "Pa",
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+ "U",
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+ "Np",
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+ "Pu",
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+ "Am",
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+ "Cm",
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+ "Bk",
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+ "Cf",
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+ "Es",
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+ "Fm",
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+ "Md",
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+ "No",
240
+ "Lr",
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+ "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
+ }