diff --git a/example/material.json b/example/material.json index efad29211..ef208b16a 100644 --- a/example/material.json +++ b/example/material.json @@ -48,11 +48,19 @@ "value": 2.33 }, { - "name": "symmetry", - "spaceGroupSymbol": "Fd-3m", + "name": "symmetry_symbol_point_group", + "pointGroupSymmetry": "D*h", "tolerance": { - "units": "angstrom", - "value": 0.3 + "value": 0.3, + "units": "angstrom" + } + }, + { + "name": "symmetry_symbol_space_group", + "pointGroupSymmetry": "Fd-3m", + "tolerance": { + "value": 0.3, + "units": "angstrom" } }, { @@ -63,15 +71,7 @@ { "element": "Si", "name": "elemental_ratio", - "value": 0.71 - }, - { - "name": "inchi", - "value": "" - }, - { - "name": "inchi_key", - "value": "" + "value": 1.0 } ], "exabyteId": "RKiswuxHKkF3uvLyA", diff --git a/example/molecule.json b/example/molecule.json new file mode 100644 index 000000000..efe5fe99d --- /dev/null +++ b/example/molecule.json @@ -0,0 +1,121 @@ +{ + "_id": "LCthJ6E2QabYCZqf3", + "basis": { + "coordinates": [ + { + "id": 1, + "value": [ + 2.500000, + 2.500000, + 2.833300 + ] + }, + { + "id": 2, + "value": [ + 2.500000, + 1.250000, + 2.333300 + ] + }, + { + "id": 3, + "value": [ + 2.500000, + 3.750000, + 2.333300 + ] + } + ], + "elements": [ + { + "id": 1, + "value": "S" + }, + { + "id": 2, + "value": "H" + }, + { + "id": 3, + "value": "H" + } + ], + "name": "basis", + "units": "cartesian" + }, + "createdAt": "2016-04-03T05:25:37.430Z", + "creator": { + "...": "include(system/creator.json)" + }, + "derivedProperties": [ + { + "name": "symmetry_symbol_point_group", + "pointGroupSymmetry": "C2v", + "tolerance": { + "value": 0.3, + "units": "angstrom" + } + }, + { + "name": "symmetry_symbol_space_group", + "pointGroupSymmetry": "Pmm2", + "tolerance": { + "value": 0.3, + "units": "angstrom" + } + }, + { + "degree": 10, + "name": "p-norm", + "value": 0.6667 + }, + { + "element": "S", + "name": "elemental_ratio", + "value": 0.333333 + }, + { + "element": "H", + "name": "elemental_ratio", + "value": 0.666667 + }, + { + "name": "inchi", + "value": "1S/H2S/h1H2" + }, + { + "name": "inchi_key", + "value": "RWSOTUBLDIXVET-UHFFFAOYSA-N" + }, + { + "name": "molecular_weight", + "value": 33.988, + "units":"g/mol" + } + ], + "exabyteId": "RKiswuxHKkF3uvLyA", + "formula": "H2S", + "hash": "2ac7003120b82283f6199386d3ec2a3f", + "isDefault": false, + "isNonPeriodic": true, + "lattice": { + "a": 5.0, + "alpha": 90.0, + "b": 5.0, + "beta": 90.0, + "c": 5.0, + "gamma": 90.0, + "name": "lattice", + "type": "CUB" + }, + "name": "H2S-Non-Periodic", + "owner": { + "...": "include(system/owner.json)" + }, + "scaledHash": "659b47a160a06035fd8276ddcedbfac4", + "schemaVersion": "0.2.0", + "slug": "hydrogen-sulfide", + "unitCellFormula": "H2S", + "updatedAt": "2016-04-04T17:58:42.867Z" +} diff --git a/example/properties_directory/structural/molecular_weight.json b/example/properties_directory/structural/molecular_weight.json new file mode 100644 index 000000000..da08b8cde --- /dev/null +++ b/example/properties_directory/structural/molecular_weight.json @@ -0,0 +1,5 @@ +{ + "name": "molecular_weight", + "value": 16.0313, + "units": "g/mol" +} diff --git a/example/properties_directory/structural/symmetry.json b/example/properties_directory/structural/symmetry.json deleted file mode 100644 index 7e8e6be76..000000000 --- a/example/properties_directory/structural/symmetry.json +++ /dev/null @@ -1,9 +0,0 @@ -{ - "name": "symmetry", - "pointGroupSymbol": "C2v", - "spaceGroupSymbol": "Fd-3m", - "tolerance": { - "units": "angstrom", - "value": 0.3 - } -} diff --git a/example/properties_directory/structural/symmetry_symbol_point_group.json b/example/properties_directory/structural/symmetry_symbol_point_group.json new file mode 100644 index 000000000..dcd77214f --- /dev/null +++ b/example/properties_directory/structural/symmetry_symbol_point_group.json @@ -0,0 +1,8 @@ +{ + "name": "symmetry_symbol_point_group", + "value": "C2v", + "tolerance": { + "value": 0.3, + "units":"angstrom" + } +} diff --git a/example/properties_directory/structural/symmetry_symbol_space_group.json b/example/properties_directory/structural/symmetry_symbol_space_group.json new file mode 100644 index 000000000..00c6f573c --- /dev/null +++ b/example/properties_directory/structural/symmetry_symbol_space_group.json @@ -0,0 +1,8 @@ +{ + "name": "symmetry_symbol_space_group", + "value": "Fd-3m", + "tolerance": { + "value": 0.3, + "units": "angstrom" + } +} diff --git a/manifest/properties.yaml b/manifest/properties.yaml index a339ea013..004a7d21f 100644 --- a/manifest/properties.yaml +++ b/manifest/properties.yaml @@ -205,10 +205,15 @@ volume: units: angstrom^3 schemaId: properties-directory-structural-volume -symmetry: +symmetry_symbol_point_group: defaults: units: angstrom - schemaId: properties-directory-structural-symmetry + schemaId: properties-directory-structural-symmetry-symbol-point-group + +symmetry_symbol_space_group: + defaults: + units: angstrom + schemaId: properties-directory-structural-symmetry-symbol-space-group elemental_ratio: schemaId: properties-directory-structural-elemental-ratio @@ -235,5 +240,11 @@ inchi: inchi_key: schemaId: properties-directory-structural-inchi_key +molecular_weight: + schemaId: properties-directory-structural-molecular-weight + material: schemaId: material + +molecule: + schemaId: molecule diff --git a/schema/molecule.json b/schema/molecule.json new file mode 100644 index 000000000..ec909c08d --- /dev/null +++ b/schema/molecule.json @@ -0,0 +1,11 @@ +{ + "schemaId": "molecule", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "molecule schema", + "allOf": [ + { + "description": "material schema", + "$ref": "material.json" + } + ] +} diff --git a/schema/properties_directory/derived_properties.json b/schema/properties_directory/derived_properties.json index 1417b5293..a062fb61c 100644 --- a/schema/properties_directory/derived_properties.json +++ b/schema/properties_directory/derived_properties.json @@ -12,7 +12,10 @@ "$ref": "structural/density.json" }, { - "$ref": "structural/symmetry.json" + "$ref": "structural/symmetry_symbol_point_group.json" + }, + { + "ref": "structural/symmetry_symbol_space_group.json" }, { "$ref": "structural/elemental_ratio.json" @@ -25,6 +28,9 @@ }, { "$ref": "structural/inchi_key.json" + }, + { + "$ref": "structural/molecular_weight.json" } ] } diff --git a/schema/properties_directory/structural/molecular_weight.json b/schema/properties_directory/structural/molecular_weight.json new file mode 100644 index 000000000..831108521 --- /dev/null +++ b/schema/properties_directory/structural/molecular_weight.json @@ -0,0 +1,23 @@ +{ + "schemaId": "properties-directory-structural-molecular-weight", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "molecular-weight schema", + "allOf": [ + { + "$ref": "../../core/primitive/scalar.json" + } + ], + "properties": { + "name": { + "enum": [ + "molecular_weight" + ] + }, + "units": { + "enum": [ + "g/mol" + ] + } + } +} + diff --git a/schema/properties_directory/structural/symmetry.json b/schema/properties_directory/structural/symmetry_symbol_point_group.json similarity index 57% rename from schema/properties_directory/structural/symmetry.json rename to schema/properties_directory/structural/symmetry_symbol_point_group.json index f2f39324a..f46b5589c 100644 --- a/schema/properties_directory/structural/symmetry.json +++ b/schema/properties_directory/structural/symmetry_symbol_point_group.json @@ -1,15 +1,17 @@ { - "schemaId": "properties-directory-structural-symmetry", + "schemaId": "properties-directory-structural-symmetry-symbol-point-group", "$schema": "http://json-schema.org/draft-04/schema#", - "title": "symmetry schema", + "title": "symmetry symbol point group schema", + "allOf": [ + { + "$ref": "../../core/primitive/string.json" + } + ], "properties": { - "pointGroupSymbol": { - "description": "point group symbol in Schoenflies notation", - "type": "string" - }, - "spaceGroupSymbol": { - "description": "space group symbol in Hermann\u2013Mauguin notation", - "type": "string" + "name": { + "enum": [ + "symmetry_symbol_point_group" + ] }, "tolerance": { "description": "tolerance used for symmetry calculation", @@ -25,11 +27,6 @@ ] } } - }, - "name": { - "enum": [ - "symmetry" - ] } } } diff --git a/schema/properties_directory/structural/symmetry_symbol_space_group.json b/schema/properties_directory/structural/symmetry_symbol_space_group.json new file mode 100644 index 000000000..45c2b7cab --- /dev/null +++ b/schema/properties_directory/structural/symmetry_symbol_space_group.json @@ -0,0 +1,32 @@ +{ + "schemaId": "properties-directory-structural-symmetry-symbol-space-group", + "$schema": "http://json-schema.org/draft-04/schema#", + "title": "symmetry symbol space group schema", + "allOf": [ + { + "$ref": "../../core/primitive/string.json" + } + ], + "properties": { + "name": { + "enum": [ + "symmetry_symbol_space_group" + ] + }, + "tolerance": { + "description": "tolerance used for symmetry calculation", + "allOf": [ + { + "$ref": "../../core/primitive/scalar.json" + } + ], + "properties": { + "units": { + "enum": [ + "angstrom" + ] + } + } + } + } +}