pos	elem	att	summary	desc
1	abundance	title	A title on an element.	No controlled value.
2	abundance	id	An attribute providing a unique ID for an element.
3	abundance	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
4	abundance	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
5	abundance	min	The minimum value allowed for an element or attribute.
6	abundance	max	Maximum value allowed for an element or attribute.
7	abundance	units	Scientific units on an element.	These must be taken from a dictionary of units. There should be some mechanism for validating the type of the units against the possible values of the element.
8	action	title	A title on an element.	No controlled value.
9	action	id	An attribute providing a unique ID for an element.
10	action	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
11	action	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
12	action	actionGroup	The start time.	The start time in any allowable XSD representation of date, time or dateTime. This will normally be a clock time or date.
13	action	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
14	action	type	Type of the object	A qualifier which may affect the semantics of the object
15	actionList	title	A title on an element.	No controlled value.
16	actionList	id	An attribute providing a unique ID for an element.
17	actionList	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
18	actionList	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
19	actionList	actionGroup	The start time.	The start time in any allowable XSD representation of date, time or dateTime. This will normally be a clock time or date.
20	actionList	type	Type of the object	A qualifier which may affect the semantics of the object
21	actionList	actionOrder		Describes whether child elements are sequential or parallel. There is no default.
22	alternative	id	An attribute providing a unique ID for an element.
23	alternative	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
24	alternative	alternativeType	The type of an alternative
25	amount	title	A title on an element.	No controlled value.
26	amount	id	An attribute providing a unique ID for an element.
27	amount	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
28	amount	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
29	amount	units	Scientific units on an element.	These must be taken from a dictionary of units. There should be some mechanism for validating the type of the units against the possible values of the element.
30	angle	title	A title on an element.	No controlled value.
31	angle	id	An attribute providing a unique ID for an element.
32	angle	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
33	angle	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
34	angle	atomRefs3	A list of three references to atoms.	Typically used for defining angles, but could also be used to define a three-centre bond.
35	angle	angleUnits	Restricts units to radians or degrees.
36	angle	errorValue	Value of the error	Reports the author's estimate of the error in a scalar value. Only meaningful for dataTypes mapping to real numbers
37	angle	errorBasis	Basis of the error estimate
38	angle	min	The minimum value allowed for an element or attribute.
39	angle	max	Maximum value allowed for an element or attribute.
40	angle	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
41	appinfo	role	Role of the object	How the object functions or its position in the architecture. No controlled vocabulary
42	arg	title	A title on an element.	No controlled value.
43	arg	id	An attribute providing a unique ID for an element.
44	arg	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
45	arg	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
46	arg	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
47	arg	name	Name of the object	A string by which the object is known. Often a required attribute. The may or may not be a semi-controlled vocabulary.
48	arg	dataType	The data type of the object	Normally applied to scalar/array objects but may extend to more complex ones
49	array	title	A title on an element.	No controlled value.
50	array	id	An attribute providing a unique ID for an element.
51	array	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
52	array	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
53	array	dataType	The data type of the object	Normally applied to scalar/array objects but may extend to more complex ones
54	array	errorValueArray	Array of error values	Reports the author's estimate of the error in an array of values. Only meaningful for dataTypes mapping to real numbers
55	array	errorBasis	Basis of the error estimate
56	array	minValueArray	Minimum values for numeric _matrix_ or _array_	A whitespace-separated lists of the same length as the array in the parent element
57	array	maxValueArray	Maximum values for numeric _matrix_ or _array_	A whitespace-separated list of the same length as the array in the parent element
58	array	units	Scientific units on an element.	These must be taken from a dictionary of units. There should be some mechanism for validating the type of the units against the possible values of the element.
59	array	delimiter	A delimiter character for arrays and matrices.	By default array components ('elements' in the non-XML sense) are whitespace-separated. This fails for components with embedded whitespace or missing completely: Example: In the protein database ' CA' and 'CA' are different atom types, and and array could be: <array delimiter="/" dictRef="pdb:atomTypes">/ N/ CA/CA/ N/</array> Note that the array starts and ends with the delimiter, which must be chosen to avoid accidental use. There is currently no syntax for escaping delimiters.
60	array	size	The size of an array or matrix
61	array	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
62	atom	id	An attribute providing a unique ID for an element.
63	atom	count	The count of the object	No fixed semantics or default, normally integral. It is presumed that the element can be multiplied by the count value.
64	atom	elementType	The identity of a chemical element	Normally mandatory on _atom_, _isotope_, etc.
65	atom	formalCharge	The formalCharge on the object	NOT the calculated charge or oxidation state. No formal default, but assumed to be zero if omitted. It may become good practice to include it.
66	atom	hydrogenCount	Number of hydrogens	The total number of hydrogens bonded to the atom or molecule. It is preferable to include hydrogens explicitly, and where this is done their count represents the minimum (and may thus override this attribute). It is dangerous to use this attribute for electron-deficient molecules (e.g. diborane) or hydrogen bonds. There is NO DEFAULT and the absence of this attribute must not be given any meaning.
67	atom	isotope	The isotope for an element	A real number describing the isotope. Probably obsolete
68	atom	isotopeNumber	The integer number for an isotope.	The number representing the isotope. By default it does not point to a fuller description of the isotope (use isotopeRef).
69	atom	isotopeRef	Reference to a fuller description of the isotope.
70	atom	isotopeListRef	Reference to a description of the isotopic composition of an atom.
71	atom	occupancy	Occupancy for an atom	Normally only found in crystallography. Defaults to 1.0. The occupancy is required to calculate the molecular formaula from the atoms.
72	atom	xy2	x2 coordinate for an object	Used for displaying the object in 2 dimensions. Unrelated to the 3-D coordinates for the object. The orientation of the axes matters as it can affect the chirality of objects
73	atom	xyz3	group of attributes for arrays of x3 y3 z3
74	atom	xyzFract	group of attributes for xFract yFract zFract	normally xFract, yFract and zFract should all be present or absent. If present a _crystal_ element should also occur.
75	atom	title	A title on an element.	No controlled value.
76	atom	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
77	atom	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
78	atom	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
79	atom	role	Role of the object	How the object functions or its position in the architecture. No controlled vocabulary
80	atomArray	title	A title on an element.	No controlled value.
81	atomArray	id	An attribute providing a unique ID for an element.
82	atomArray	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
83	atomArray	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
84	atomArray	elementTypeArray	The identity of a chemical element	Normally mandatory on _atom_, _isotope_, etc.
85	atomArray	countArray	Array of object counts	No fixed semantics or default, normally integral. It is presumed that the element can be multiplied by the count value.
86	atomArray	formalChargeArray	An array of formalCharges	Used in CML2 Array mode. NOT the calculated charge or oxidation state. No formal defaults, but assumed to be zero if omitted. It may become good practice to include it.
87	atomArray	hydrogenCountArray	Array of hydrogenCounts	Normally used in CML2 array mode. The total number of hydrogens bonded to the atom or molecule. It is preferable to include hydrogens explicitly, and where this is done their count represents the minimum (and may thus override this attribute). It is dangerous to use this attribute for electron-deficient molecules (e.g. diborane) or hydrogen bonds. There is NO DEFAULT and the absence of this attribute must not be given any meaning.
88	atomArray	occupancyArray	Array of occupancies	Normally only found in crystallography. Defaults to 1.0. The occupancy is required to calculate the molecular formula from the atoms.
89	atomArray	xy2Array	array of x2 coordinates	Normally used in CML2 array mode. Used for displaying the object in 2 dimensions. Unrelated to the 3-D coordinates for the object. The orientation of the axes matters as it can affect the chirality of objects
90	atomArray	xyz3Array	group of attributes for arrays of x3 y3 z3
91	atomArray	xyzFractArray	group of attributes for arrays of xFract yFract zFract	normally xFract, yFract and zFract should all be present or absent. If present a _crystal_ element should also occur.
92	atomArray	atomIDArray	An array of atomIDs	Normally an attribute of an array-based element
93	atomArray	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
94	atomicBasisFunction	atomRef	A reference to an atom.	Used by bond, electron, etc.
95	atomicBasisFunction	title	A title on an element.	No controlled value.
96	atomicBasisFunction	id	An attribute providing a unique ID for an element.
97	atomicBasisFunction	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
98	atomicBasisFunction	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
99	atomicBasisFunction	n	Principal quantum number	1, 2, 3, etc.
100	atomicBasisFunction	l	Secondary quantum number	0, 1, etc.
101	atomicBasisFunction	m	Azimuthal quantum number	-1, 0, 1, etc.
102	atomicBasisFunction	symbol	A symbol	Currently only used on _atomicBasisFunction_. Example "s"
103	atomicBasisFunction	lm	symbolic represention of l amd m	s, p, px, dxy, dx2y2, f, etc.
104	atomParity	title	A title on an element.	No controlled value.
105	atomParity	id	An attribute providing a unique ID for an element.
106	atomParity	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
107	atomParity	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
108	atomParity	atomRefs4	A list of 4 references to atoms.	Typically used for defining torsions and atomParities, but could also be used to define a four-centre bond.
109	atomSet	title	A title on an element.	No controlled value.
110	atomSet	id	An attribute providing a unique ID for an element.
111	atomSet	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
112	atomSet	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
113	atomSet	size	The size of an array or matrix
114	atomType	name	Name of the object	A string by which the object is known. Often a required attribute. The may or may not be a semi-controlled vocabulary.
115	atomType	atomRef	A reference to an atom.	Used by bond, electron, etc.
116	atomType	title	A title on an element.	No controlled value.
117	atomType	id	An attribute providing a unique ID for an element.
118	atomType	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
119	atomType	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
120	atomTypeList	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
121	atomTypeList	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
122	atomTypeList	title	A title on an element.	No controlled value.
123	atomTypeList	id	An attribute providing a unique ID for an element.
124	atomTypeList	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
125	band	kpoint	The k vector	The k-vector with 3 components
126	band	weight	Weight of the element	Currently the weight of the kPoint, derived from the symmetry such as the inverse of the multiplicity in real space. Thus a point at 0,0,0 in monoclinic space might be 0.25. The lowest value possible is probably 1/48.0 (in m3m).
127	band	label	A label	The semantics of label are not defined in the schema but are normally commonly used standard or semi-standard text strings. This attribute has the the same semantics as the more common _label_ element
128	band	title	A title on an element.	No controlled value.
129	band	id	An attribute providing a unique ID for an element.
130	band	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
131	band	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
132	bandList	title	A title on an element.	No controlled value.
133	bandList	id	An attribute providing a unique ID for an element.
134	bandList	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
135	bandList	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
136	basisSet	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
137	basisSet	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
138	basisSet	title	A title on an element.	No controlled value.
139	basisSet	id	An attribute providing a unique ID for an element.
140	basisSet	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
141	basisSet	role	Role of the object	How the object functions or its position in the architecture. No controlled vocabulary
142	bond	title	A title on an element.	No controlled value.
143	bond	id	An attribute providing a unique ID for an element.
144	bond	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
145	bond	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
146	bond	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
147	bond	atomRefs2	References to two different atoms	Available for any reference to atoms but normally will be the normal reference attribute on the bond element. The order of atoms is preserved and may matter for some conventions (e.g. wedge/hatch or donor bonds)
148	bond	atomRefs	A reference to a list of atoms.	Used by bonds, electrons, atomSets, etc.
149	bond	bondRefs	A reference to a list of bonds.	Used by electrons, bondSets, etc.
150	bond	order	The order of the bond.	There is NO default. This order is for bookkeeping only and is not related to length, QM calculations or other experimental or theoretical calculations.
151	bondArray	title	A title on an element.	No controlled value.
152	bondArray	id	An attribute providing a unique ID for an element.
153	bondArray	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
154	bondArray	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
155	bondArray	bondIDArray	The IDs for an array of bonds
156	bondArray	atomRef1Array	The first atoms in each bond	Currently only used in bondArray in CML2 array mode
157	bondArray	atomRef2Array	The second atoms in each bond.
158	bondArray	orderArray	The order of the bond.	There is NO default. This order is for bookkeeping only and is not related to length, QM calculations or other experimental or theoretical calculations.
159	bondSet	title	A title on an element.	No controlled value.
160	bondSet	id	An attribute providing a unique ID for an element.
161	bondSet	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
162	bondSet	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
163	bondSet	size	The size of an array or matrix
164	bondStereo	atomRefs4	A list of 4 references to atoms.	Typically used for defining torsions and atomParities, but could also be used to define a four-centre bond.
165	bondStereo	atomRefArray	An array of references to atoms.	Typical use would be to atoms defining a plane.
166	bondStereo	title	A title on an element.	No controlled value.
167	bondStereo	id	An attribute providing a unique ID for an element.
168	bondStereo	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
169	bondStereo	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
170	bondStereo	conventionValue	The value of an element when the _convention_ attribute is used	When convention is used this attribute must be present and element content must be empty.
171	bondType	name	Name of the object	A string by which the object is known. Often a required attribute. The may or may not be a semi-controlled vocabulary.
172	bondType	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
173	bondType	title	A title on an element.	No controlled value.
174	bondType	id	An attribute providing a unique ID for an element.
175	bondType	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
176	bondType	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
177	bondTypeList	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
178	bondTypeList	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
179	bondTypeList	title	A title on an element.	No controlled value.
180	bondTypeList	id	An attribute providing a unique ID for an element.
181	bondTypeList	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
182	cml	title	A title on an element.	No controlled value.
183	cml	id	An attribute providing a unique ID for an element.
184	cml	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
185	cml	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
186	conditionList	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
187	conditionList	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
188	conditionList	title	A title on an element.	No controlled value.
189	conditionList	id	An attribute providing a unique ID for an element.
190	conditionList	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
191	conditionList	role	Role of the object	How the object functions or its position in the architecture. No controlled vocabulary
192	crystal	z	The number of molecules per cell.	Molecules are defined as the _molecule_ which directly contains the _crystal_ element.
193	crystal	title	A title on an element.	No controlled value.
194	crystal	id	An attribute providing a unique ID for an element.
195	crystal	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
196	crystal	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
197	description	id	An attribute providing a unique ID for an element.
198	description	objectClass	The class of an object	The type of this information. This is not controlled, but examples might include: label summary note usage qualifier It might be used to control display or XSL filtering.
199	dictionary	title	A title on an element.	No controlled value.
200	dictionary	id	An attribute providing a unique ID for an element.
201	dictionary	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
202	dictionary	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
203	dictionary	href	address of a resource	Links to another element in the same or other file. For dictionary/@dictRef requires the prefix and the physical URI address to be contained within the same file. We can anticipate that better mechanisms will arise - perhaps through XMLCatalogs. At least it works at present.
204	dimension	id	An attribute providing a unique ID for an element.
205	dimension	dimensionBasis	The basis of the dimension.	Normally taken from the seven SI types but possibly expandable.
206	dimension	power	The power to which a dimension should be raised.	Normally an integer. Must be included, even if unity.
207	dimension	preserve	Is the dimension preserved during algebra
208	documentation	id	An attribute providing a unique ID for an element.
209	eigen	units	Scientific units on an element.	These must be taken from a dictionary of units. There should be some mechanism for validating the type of the units against the possible values of the element.
210	eigen	title	A title on an element.	No controlled value.
211	eigen	id	An attribute providing a unique ID for an element.
212	eigen	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
213	eigen	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
214	eigen	type	Type of the object	A qualifier which may affect the semantics of the object
215	electron	title	A title on an element.	No controlled value.
216	electron	id	An attribute providing a unique ID for an element.
217	electron	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
218	electron	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
219	electron	atomRef	A reference to an atom.	Used by bond, electron, etc.
220	electron	atomRefs	A reference to a list of atoms.	Used by bonds, electrons, atomSets, etc.
221	electron	bondRef	A reference to a bond	used by electron, etc.
222	electron	bondRefs	A reference to a list of bonds.	Used by electrons, bondSets, etc.
223	electron	count	The count of the object	No fixed semantics or default, normally integral. It is presumed that the element can be multiplied by the count value.
224	electron	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
225	entry	title	A title on an element.	No controlled value.
226	entry	id	An attribute providing a unique ID for an element.
227	entry	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
228	entry	dataType	The data type of the object	Normally applied to scalar/array objects but may extend to more complex ones
229	entry	rows	Number of rows.
230	entry	columns	Number of columns.
231	entry	unitType	A reference to the type of a unit.	Used in defining the unit and doing symbolic algebra on the dimensionality
232	entry	minExclusive	minimum exclusive value	by analogy with xsd:schema
233	entry	minInclusive	minimum inclusive value	by analogy with xsd:schema
234	entry	maxExclusive	maximum excelusive value	by analogy with xsd:schema
235	entry	maxInclusive	minimum inclusive value	by analogy with xsd:schema
236	entry	totalDigits	total digits in a scalar	based on xsd:schema
237	entry	fractionDigits	Number of digits after the point
238	entry	length	Length of a scalar	Probably will be replaced with xsd:schema tools
239	entry	minLength	minimum length of a scalar	by analogy with xsd:schema
240	entry	maxLength	maximum length of a scalar	by analogy with xsd:schema
241	entry	units	Scientific units on an element.	These must be taken from a dictionary of units. There should be some mechanism for validating the type of the units against the possible values of the element.
242	entry	whiteSpace	whitespace	attached to entry. This may be obsolete
243	entry	pattern	Pattern constraint	Based on xsd:schema
244	entry	term	A term in a dictionary	The term should be a noun or nounal phrase, with a separate definition and further description
245	enumeration	value	Value of a scalar object	The value must be consistent with the dataType of the object
246	enumeration	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
247	enumeration	default	default value in an enumeration	A non-whitespace string (value is irrelevant) indicates that the content of this enumeration is the default value (usually of a scalar). It is an error to have more than one default. If the scalar in an instance document has no value (i.e. is empty or contains only whitespace) its value is given by the default. If the scalar in the instance is empty and no enumerations have a default attribute, an application may throw an error.
248	expression	title	A title on an element.	No controlled value.
249	expression	id	An attribute providing a unique ID for an element.
250	expression	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
251	expression	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
252	expression	dataType	The data type of the object	Normally applied to scalar/array objects but may extend to more complex ones
253	formula	title	A title on an element.	No controlled value.
254	formula	id	An attribute providing a unique ID for an element.
255	formula	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
256	formula	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
257	formula	count	The count of the object	No fixed semantics or default, normally integral. It is presumed that the element can be multiplied by the count value.
258	formula	formalCharge	The formalCharge on the object	NOT the calculated charge or oxidation state. No formal default, but assumed to be zero if omitted. It may become good practice to include it.
259	formula	concise	A concise formula
260	gradient	title	A title on an element.	No controlled value.
261	gradient	id	An attribute providing a unique ID for an element.
262	gradient	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
263	gradient	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
264	identifier	version	The version of the identifier.
265	identifier	title	A title on an element.	No controlled value.
266	identifier	id	An attribute providing a unique ID for an element.
267	identifier	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
268	identifier	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
269	identifier	tautomeric	Indicates whether the structure is a tautomer
270	isotope	title	A title on an element.	No controlled value.
271	isotope	id	An attribute providing a unique ID for an element.
272	isotope	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
273	isotope	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
274	isotope	isotopeNumber	The integer number for an isotope.	The number representing the isotope. By default it does not point to a fuller description of the isotope (use isotopeRef).
275	isotope	spin	The spin of a system	Supports fractional values. Currently the spin of a nucleus. The normal fraction representing the spin of the isotope.
276	isotope	elementType	The identity of a chemical element	Normally mandatory on _atom_, _isotope_, etc.
277	isotope	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
278	isotopeList	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
279	isotopeList	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and that there are mechanisms for implementation. The convention is inherited by all the subelements, so that a convention for molecule would by default extend to its bond and atom children. This can be overwritten if necessary by an explicit convention. It may be useful to create conventions with namespaces (e.g. iupac:name). Use of convention will normally require non-STMML semantics, and should be used with caution. We would expect that conventions prefixed with "ISO" would be useful, such as ISO8601 for dateTimes. There is no default, but the conventions of STMML or the related language (e.g. CML) will be assumed.
280	isotopeList	title	A title on an element.	No controlled value.
281	isotopeList	id	An attribute providing a unique ID for an element.
282	isotopeList	ref	A reference to an element of given type.	ref modifies an element into a reference to an existing element of that type within the document. This is similar to a pointer and it can be thought of a strongly typed hyperlink. It may also be used for "subclassing" or "overriding" elements.
283	label	id	An attribute providing a unique ID for an element.
284	label	dictRef	A reference to a dictionary entry.	Elements in data instances such as scalar may have a dictRef attribute to point to an entry in a dictionary. To avoid excessive use of (mutable) filenames and URIs we recommend a namespace prefix, mapped to a namespace URI in the normal manner. In this case, of course, the namespace URI must point to a real XML document containing entry elements and validated against STMML Schema. Where there is concern about the dictionary becoming separated from the document the dictionary entries can be physically included as part of the data instance and the normal XPointer addressing mechanism can be used. This attribute can also be used on dictionary elements to define the namespace prefix
285	label	value	Value of a scalar object	The value must be consistent with the dataType of the object
286	label	objectClass	The class of an object	The type of this information. This is not controlled, but examples might include: label summary note usage qualifier It might be used to control display or XSL filtering.
287	lattice	title	A title on an element.	No controlled value.
288	lattice	id	An attribute providing a unique ID for an element.
289	lattice	convention	A reference to a convention.	There is no controlled vocabulary for conventions, but the author must ensure that the semantics are openly available and