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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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