@mat3ra/esse 2025.5.16-1 → 2025.5.17-1

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 (44) hide show
  1. package/dist/js/example/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +138 -0
  2. package/dist/js/example/materials_category/defects/by_host/two_dimensional/point/configuration.json +135 -0
  3. package/dist/js/example/materials_category/defects/one_dimensional/terrace/configuration.json +144 -0
  4. package/dist/js/example/materials_category/defects/zero_dimensional/complex/pair/configuration.json +406 -0
  5. package/dist/js/example/materials_category/defects/zero_dimensional/point/configuration.json +1 -1
  6. package/dist/js/example/materials_category/defects/zero_dimensional/point/interstitial/configuration.json +139 -0
  7. package/dist/js/example/materials_category/defects/zero_dimensional/point/substitution/configuration.json +138 -0
  8. package/dist/js/example/materials_category/defects/zero_dimensional/point/vacancy/configuration.json +137 -0
  9. package/dist/js/schema/{enums → definitions}/chemical_elements.json +1 -1
  10. package/dist/js/schema/definitions/materials.json +22 -0
  11. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/adatom/configuration.json +926 -0
  12. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/layered/configuration.json +794 -0
  13. package/dist/js/schema/materials_category/defects/by_host/two_dimensional/point/configuration.json +803 -0
  14. package/dist/js/schema/materials_category/defects/configuration.json +677 -663
  15. package/dist/js/schema/materials_category/defects/one_dimensional/terrace/configuration.json +831 -0
  16. package/dist/js/schema/materials_category/defects/zero_dimensional/complex/pair/configuration.json +2634 -0
  17. package/dist/js/schema/materials_category/defects/zero_dimensional/point/configuration.json +679 -673
  18. package/dist/js/schema/materials_category/defects/zero_dimensional/point/interstitial/configuration.json +926 -0
  19. package/dist/js/schema/materials_category/defects/zero_dimensional/point/substitution/configuration.json +926 -0
  20. package/dist/js/schema/materials_category/defects/zero_dimensional/point/vacancy/configuration.json +926 -0
  21. package/dist/js/schemas.json +1 -1
  22. package/dist/js/types.d.ts +2861 -21
  23. package/example/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +11 -0
  24. package/example/materials_category/defects/by_host/two-dimensional/point/configuration.json +8 -0
  25. package/example/materials_category/defects/one-dimensional/terrace/configuration.json +19 -0
  26. package/example/materials_category/defects/zero-dimensional/complex/pair/configuration.json +9 -0
  27. package/example/materials_category/defects/{zero_dimensional → zero-dimensional}/point/configuration.json +1 -1
  28. package/example/materials_category/defects/zero-dimensional/point/interstitial/configuration.json +14 -0
  29. package/example/materials_category/defects/zero-dimensional/point/substitution/configuration.json +13 -0
  30. package/example/materials_category/defects/zero-dimensional/point/vacancy/configuration.json +12 -0
  31. package/package.json +1 -1
  32. package/schema/definitions/chemical_elements.json +1 -1
  33. package/schema/definitions/material.json +22 -0
  34. package/schema/materials_category/defects/by_host/two-dimensional/adatom/configuration.json +16 -0
  35. package/schema/materials_category/defects/by_host/two-dimensional/layered/configuration.json +16 -0
  36. package/schema/materials_category/defects/by_host/two-dimensional/point/configuration.json +26 -0
  37. package/schema/materials_category/defects/configuration.json +14 -1
  38. package/schema/materials_category/defects/one-dimensional/terrace/configuration.json +44 -0
  39. package/schema/materials_category/defects/zero-dimensional/complex/pair/configuration.json +20 -0
  40. package/schema/materials_category/defects/{zero_dimensional → zero-dimensional}/point/configuration.json +7 -3
  41. package/schema/materials_category/defects/zero-dimensional/point/interstitial/configuration.json +16 -0
  42. package/schema/materials_category/defects/zero-dimensional/point/substitution/configuration.json +16 -0
  43. package/schema/materials_category/defects/zero-dimensional/point/vacancy/configuration.json +16 -0
  44. /package/schema/materials_category/defects/{zero_dimensional → zero-dimensional}/point/enums/type.json +0 -0
package/dist/js/example/materials_category/defects/by_host/two_dimensional/adatom/configuration.json ADDED
@@ -0,0 +1,138 @@
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+ {
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+ "isExternal": false,
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+ "type": "adatom",
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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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+ "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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+ "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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+ 0.000131415
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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/example/materials_category/defects/by_host/two_dimensional/point/configuration.json ADDED
@@ -0,0 +1,135 @@
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+ {
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+ "position_on_surface": [
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+ 0.25,
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+ 0.25
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+ ],
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+ "distance_z": 1,
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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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+ 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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+ 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/example/materials_category/defects/one_dimensional/terrace/configuration.json ADDED
@@ -0,0 +1,144 @@
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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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+ },
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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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+ ]
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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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+ "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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+ ],
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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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+ "number_of_added_layers": 3,
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+ "defect_type": "terrace",
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+ "cut_direction": [
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+ 1,
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+ 0,
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+ 0
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+ ],
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+ "pivot_coordinate": [
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+ 0.5,
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+ 0.5,
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+ 0.5
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+ ],
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+ "use_cartesian_coordinates": false,
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+ "rotate_to_match_pbc": true
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+ }