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[magCIF] magCIF dictionary v1

Dear David (and others),

[I apologize if you receive multiple copies of this message due to my email-server problems.]


I attach a first draft of the dictionary data structure.  So far, this only includes the coreCIF extensions.  In addition to comments on correctness and completeness, I am particularly interested in feedback on the simple markup format employed, and the types of information provided with each tag.  After making the adjustments needed, I�ll continue to add the symCIF and modCIF extensions.

 

Best wishes,

Branton

 

#names		_atom_site.moment_label 
#aliases	_atom_site_moment_label
#analogies	coreCIF:_atom_site_label; coreCIF:_atom_site_aniso_label
#related	
#type		char
#values		arbitrary
#units		n/a
#required	no
#description	"Magnetic moment parameters are usually looped in a 
		separate list from the atomic coordinates. If this is the case, 
		this code must match the _atom_site_label of the associated atom 
		in the atom coordinate list and conform with the same rules 
		described in _atom_site_label."
#examples	"Fe", "Fe2+"

#names		_atom_site.moment_crystalaxis_x, _atom_site.moment_crystalaxis_y, _atom_site.moment_crystalaxis_z
#aliases	_atom_site_moment_crystalaxis_x, _atom_site_moment_crystalaxis_y, _atom_site_moment_crystalaxis_z
#analogies	
#related	_atom_site.moment_Cartn_x, _atom_site.moment_Cartn_y, _atom_site.moment_Cartn_z; _atom_site.moment_spherical_modulus, _atom_site.moment_spherical_polar, _atom_site.moment_spherical_azimuthal
#type		real
#values		(-infinity, +infinity)
#units		Bohr_magnetons
#required	yes_or_related
#description	"The atom-site magnetic moment vector specified as a projection 
		onto the axes of the unit cell.  This is the recommended
		coordinate system for most magnetic structures."
#examples

#names		_atom_site.moment_Cartn_x, _atom_site.moment_Cartn_y, _atom_site.moment_Cartn_z
#aliases	_atom_site_moment_Cartn_x, _atom_site_moment_Cartn_y, _atom_site_moment_Cartn_z
#analogies	coreCIF:_atom_site_Cartn_x, coreCIF:_atom_site_Cartn_y, coreCIF:_atom_site_Cartn_z
#related	_atom_site.moment_crystalaxis_x, _atom_site.moment_crystalaxis_y, _atom_site.moment_crystalaxis_z; _atom_site.moment_spherical_modulus, _atom_site.moment_spherical_polar, _atom_site.moment_spherical_azimuthal
#type		real
#values		(-infinity, +infinity)
#units		Bohr_magnetons
#required	yes_or_related
#description	"The atom-site magnetic moment vector
		specified according to a set of orthogonal Cartesian axes 
		where x||a and z||c* with y completing a right-hand set."
#examples

#names		_atom_site.moment_spherical_modulus
#aliases	_atom_site_moment_spherical_modulus
#analogies	
#related	_atom_site.moment_Cartn_x, _atom_site.moment_Cartn_y, _atom_site.moment_Cartn_z; _atom_site.moment_crystalaxis_x, _atom_site.moment_crystalaxis_y, _atom_site.moment_crystalaxis_z
#type		real
#values		[0.0, infinity)
#units		Bohr_magnetons
#required	yes_or_related
#description	"The modulus of the atom-site magnetic moment vector
		specified in spherical coordinates relative to a set of orthogonal Cartesian axes 
		where x||a and z||c* with y completing a right-hand set."
#examples

#names		_atom_site.moment_spherical_polar
#aliases	_atom_site_moment_spherical_polar
#analogies	
#related	_atom_site.moment_Cartn_x, _atom_site.moment_Cartn_y, _atom_site.moment_Cartn_z; _atom_site.moment_crystalaxis_x, _atom_site.moment_crystalaxis_y, _atom_site.moment_crystalaxis_z
#type		real
#values		[0.0, Pi]
#units		radians
#required	yes_or_related
#description	"The polar angle of the atom-site magnetic moment vector
		specified in spherical coordinates relative to a set of orthogonal Cartesian axes 
		where x||a and z||c* with y completing a right-hand set."
#examples

#names		_atom_site.moment_spherical_azimuthal
#aliases	_atom_site_moment_spherical_azimuthal
#analogies	
#related	_atom_site.moment_Cartn_x, _atom_site.moment_Cartn_y, _atom_site.moment_Cartn_z; _atom_site.moment_crystalaxis_x, _atom_site.moment_crystalaxis_y, _atom_site.moment_crystalaxis_z
#type		real
#values		[0.0, 2*Pi)
#units		radians
#required	yes_or_related
#description	"The azimuthal angle of the atom-site magnetic moment vector
		specified in spherical coordinates relative to a set of orthogonal Cartesian axes 
		where x||a and z||c* with y completing a right-hand set."
#examples

#names		_atom_site.refinement_flags_magnetic
#aliases	_atom_site_refinement_flags_magnetic
#analogies	coreCIF:_atom_site_refinement_flats_posn; coreCIF:_atom_site_refinement_flats_adp; coreCIF:_atom_site_refinement_flats_occupancy
#related	
#type		char
#values		"."->"no constraint on magnetic moment",
		"S"->"special position constrain on magnetic moment",
		"M"->"modulus restraint on magnetic moment",
		"A"->"direction restraints on magnetic moment",
		"combinations of S, M, and a"
#units		n/a
#required	no
#description	"A code which indicates the refinement restraints or constraints
		applied to the magnetic moment vector of this site."
#examples

#names		_atom_type_scat.neutron_magnetic_j0_A1,
		_atom_type_scat.neutron_magnetic_j0_a2,
		_atom_type_scat.neutron_magnetic_j0_B1,
		_atom_type_scat.neutron_magnetic_j0_b2,
		_atom_type_scat.neutron_magnetic_j0_C1,
		_atom_type_scat.neutron_magnetic_j0_c2,
		_atom_type_scat.neutron_magnetic_j0_D,
		_atom_type_scat.neutron_magnetic_j0_e,
		_atom_type_scat.neutron_magnetic_j2_A1,
		_atom_type_scat.neutron_magnetic_j2_a2,
		_atom_type_scat.neutron_magnetic_j2_B1,
		_atom_type_scat.neutron_magnetic_j2_b2,
		_atom_type_scat.neutron_magnetic_j2_C1,
		_atom_type_scat.neutron_magnetic_j2_c2,
		_atom_type_scat.neutron_magnetic_j2_D,
		_atom_type_scat.neutron_magnetic_j2_e,
		_atom_type_scat.neutron_magnetic_j4_A1,
		_atom_type_scat.neutron_magnetic_j4_a2,
		_atom_type_scat.neutron_magnetic_j4_B1,
		_atom_type_scat.neutron_magnetic_j4_b2,
		_atom_type_scat.neutron_magnetic_j4_C1,
		_atom_type_scat.neutron_magnetic_j4_c2,
		_atom_type_scat.neutron_magnetic_j4_D,
		_atom_type_scat.neutron_magnetic_j4_e,
		_atom_type_scat.neutron_magnetic_j6_A1,
		_atom_type_scat.neutron_magnetic_j6_a2,
		_atom_type_scat.neutron_magnetic_j6_B1,
		_atom_type_scat.neutron_magnetic_j6_b2,
		_atom_type_scat.neutron_magnetic_j6_C1,
		_atom_type_scat.neutron_magnetic_j6_c2,
		_atom_type_scat.neutron_magnetic_j6_D,
		_atom_type_scat.neutron_magnetic_j6_e
#aliases	_atom_type_scat_neutron_magnetic_j0_A1,
		_atom_type_scat_neutron_magnetic_j0_a2,
		_atom_type_scat_neutron_magnetic_j0_B1,
		_atom_type_scat_neutron_magnetic_j0_b2,
		_atom_type_scat_neutron_magnetic_j0_C1,
		_atom_type_scat_neutron_magnetic_j0_c2,
		_atom_type_scat_neutron_magnetic_j0_D,
		_atom_type_scat_neutron_magnetic_j0_e,
		_atom_type_scat_neutron_magnetic_j2_A1,
		_atom_type_scat_neutron_magnetic_j2_a2,
		_atom_type_scat_neutron_magnetic_j2_B1,
		_atom_type_scat_neutron_magnetic_j2_b2,
		_atom_type_scat_neutron_magnetic_j2_C1,
		_atom_type_scat_neutron_magnetic_j2_c2,
		_atom_type_scat_neutron_magnetic_j2_D,
		_atom_type_scat_neutron_magnetic_j2_e,
		_atom_type_scat_neutron_magnetic_j4_A1,
		_atom_type_scat_neutron_magnetic_j4_a2,
		_atom_type_scat_neutron_magnetic_j4_B1,
		_atom_type_scat_neutron_magnetic_j4_b2,
		_atom_type_scat_neutron_magnetic_j4_C1,
		_atom_type_scat_neutron_magnetic_j4_c2,
		_atom_type_scat_neutron_magnetic_j4_D,
		_atom_type_scat_neutron_magnetic_j4_e,
		_atom_type_scat_neutron_magnetic_j6_A1,
		_atom_type_scat_neutron_magnetic_j6_a2,
		_atom_type_scat_neutron_magnetic_j6_B1,
		_atom_type_scat_neutron_magnetic_j6_b2,
		_atom_type_scat_neutron_magnetic_j6_C1,
		_atom_type_scat_neutron_magnetic_j6_c2,
		_atom_type_scat_neutron_magnetic_j6_D,
		_atom_type_scat_neutron_magnetic_j6_e
#analogies	coreCIF:_atom_site_scat_Cromer_Mann_
#related	
#type		real
#values		<Under construction: need to review IT-C>
#units		<Under construction: need to review IT-C>
#required	no
#description	"The coefficients used to calculate the magnetic neutron scattering factors for a given atom/ion type."
#examples

#names		_atom_type_scat.neutron_magnetic_source
#aliases	_atom_type_scat_neutron_magnetic_source
#analogies	coreCIF:_atom_site_scat_source
#related	
#type		char
#values		
#units		n/a
#required	no
#description	"Reference to the source of magnetic neutron scattering factors for this atom type."
#examples	"International Tables for Crystallography (2006). Vol. C, Section 4.4.5."



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