Structure files

This page gives what Structure.from_cif reads from a CIF or a magnetic CIF, what it repairs, reports and refuses, what Structure.to_cif writes back for a magnetic phase, and how a magnetic phase crosses to and from a TOPAS .inp and a FullProf .pcr.

Patterns and structures gives the fields of the Structure a reader returns. Diagnostics: structures and magnetism gives every structure code this page names, and Diagnostics: other programs’ files the TOPAS and FullProf ones. How to read another program’s files covers the rest of a TOPAS or FullProf file.

Reading a CIF

Structure.from_cif reads a CIF into a Structure with one phase.

import rietx as rx
from rietx.examples import examples_dir

notes = []
structure = rx.Structure.from_cif(examples_dir() / "fluorapatite.cif",
                                  diagnostics=notes)
phase = structure.phases[0]
print(phase.name, phase.space_group, len(phase.atoms))
print([note.code for note in notes])

fluorapatite P 63/m 7
[]

The bundled file writes Ca1 at (0.3333333333, 0.6666666667, z). That is 3.3 × 10⁻¹¹ from the special position (1/3, 2/3, z), inside the file’s own rounding of the ten decimals it prints, so the reader stores the site on the position and reports nothing.

Argument	Default	Meaning
phase_name	None	the Phase.name; without it, the CIF block’s name, else phase_1
aniso	False	keep an _atom_site_aniso_U_ij loop as Atom.aniso
moment_ions	None	per moment label, the ion whose form factor the moment scatters with
moment_g	None	per moment label, the Landé g
nuclear_group	"auto"	which group a magnetic CIF’s atom positions refine under: "auto", "file" or "parent"
diagnostics	None	a list that collects each repair and report

The reader takes a file with one data block. A file holding several is refused, so split a multi-phase CIF into one file per phase.

It reads the cell, the space group, and each site’s label, species, coordinates, occupancy and displacement parameter. The space group comes back as the extended Hermann-Mauguin symbol gemmi resolves, which names its setting (F d -3 m:1). A U is converted to B = 8π²U. A site with no isotropic column takes the equivalent isotropic U of its anisotropic tensor, else 0.5 Ų. A missing occupancy is 1. A stated B or occupancy of 0 is read as 0, and a null . or ? is not a statement.

aniso=True keeps the anisotropic tensor, and without it the tensor gives the isotropic value. It is off by default because several CIFs carry an anisotropic loop, and reading a file must not change which parameters a plan frees. The disorder assembly and group columns are read into Atom.disorder_assembly and Atom.disorder_group. A bracketed space-group label beside an operation loop is read back as Phase.symmetry_operations (Symmetry operations).

Repairs and reports

A reader repairs a stranger’s file only where it can say that it did, and each repair below comes back on the diagnostics= list.

A species label that is not a recognised scatterer is rewritten, such as O1 in the type-symbol field or a charge written before its digit (O-2), and reported as CIF_SPECIES_NORMALISED.

A cell angle that differs from its space group’s fixed value by a small amount is set to that value, and reported as CIF_CELL_ANGLE_CORRECTED. A β of 90.002(3) under P m m m is an experimenter quoting a refined number. Past rietx.crystallography.cif.CIF_ANGLE_CORRECT_MAX_DEG the symbol and the angle contradict each other, and one of the two is wrong. Choosing between them is yours, so the value is left byte for byte and the read raises.

A Biso of any value is kept as the file states it, because Atom.biso has no default bound. Published structures carry values a range would refuse. The methylammonium C in COD 4335638 sits at 26.8 Ų, and a light atom is sometimes refined slightly negative. Refine such a value, or set a physical start before a stage holds it. A fit that keeps a negative B reports BISO_NEGATIVE.

A site whose coordinates are its special position rounded to the digits the file prints is read on that position, and nothing is reported. A coordinate printed to d decimals stands for any value within half its last digit (rietx.crystallography.cif.CIF_PRINTED_ROUNDING), so a move no larger than that is the file’s rounding and not a number of the file’s. A site further off, but within 1e-4 of a special position, has its orbit expanded at that position. Its multiplicity is the special one, and SITE_SNAPPED_TO_SPECIAL_POSITION names the site, the shift and the multiplicity. The stored coordinates are unchanged and the fit is unaffected, with one exception. Where the file states the multiplicity (_atom_site_symmetry_multiplicity, or the number in _atom_site_Wyckoff_symbol) and the site is within 1e-3 of the position that multiplicity names, the reader moves the site onto it. The forward model would otherwise put twice the atoms in the cell, and the same code names the move. A stated multiplicity the site cannot reach, or one larger than the coordinates give, moves nothing and reports CIF_SITE_MULTIPLICITY_DISAGREES.

The multiplicity decides how many atoms a site puts in the cell, so it sets the ZMV and every weight fraction. Compare it against the file’s own _atom_site_symmetry_multiplicity.

Two more repairs guard the same count. A site slightly off a special position whose images fall in tight pairs is moved onto the position, CIF_SITE_TWINS_MERGED. Two sites of one species on one orbit with identical properties are one site listed twice, and the second is dropped, CIF_SITE_LISTED_TWICE. A pair that differs in any property is refused.

Space-group settings

A bare Hermann-Mauguin symbol resolves to the first setting the tables hold, and 40 symbols hold more than one: the :1/:2 origin choices and the rhombohedral :H/:R axes. Site multiplicities differ between settings. Spinel’s origin-2 coordinates under a bare F d -3 m build Mg₂AlO₄ where MgAl₂O₄ was meant, with Rwp unmoved. SPACE_GROUP_SETTING_ASSUMED quotes the cell contents each setting implies, so you can recognise the one you meant. Naming the setting silences it:

import rietx as rx

P = rx.Parameter
spinel = rx.Phase(
    name="spinel",
    space_group="F d -3 m:2",          # the setting, and not the bare symbol
    cell=rx.Cell.cubic(8.0806),
    atoms=[
        rx.Atom(label="Mg", species="Mg", x=P(value=0.125),
                y=P(value=0.125), z=P(value=0.125)),
        rx.Atom(label="Al", species="Al", x=P(value=0.5),
                y=P(value=0.5), z=P(value=0.5)),
        rx.Atom(label="O", species="O", x=P(value=0.2624),
                y=P(value=0.2624), z=P(value=0.2624)),
    ],
)

A fit raises it for a phase built by hand. A phase read from a CIF carries the extended symbol gemmi resolved, so a fit does not raise it. A TOPAS .inp and a GSAS .EXP state a symbol and nothing else, so their readers raise it when they read the file. A GSAS-II .gpx states its operators, and its reader takes the setting they match. A phase carrying its own operation list never raises it.

Magnetic CIF

A magnetic structure usually arrives as a magCIF, which MAGNDATA, ISODISTORT, k-SUBGROUPSMAG and the Bilbao tools emit. Structure.from_cif reads one into the model rietx stores:

• the operator list with its time-reversal signs, on Phase.magnetic_symmetry;

• the moments in crystal-axis components, in μ_B, on Atom.moment of the sites they name;

• the BNS and OG numbers and the BNS symbol, as metadata.

notes = []
structure = rx.Structure.from_cif("0.642.mcif", moment_ions={"Mn1": "Mn3+"},
                                  diagnostics=notes)
phase = structure.phases[0]
print(phase.space_group, phase.magnetic_symmetry.bns_number)
print(phase.atoms[1].moment.values(), phase.atoms[1].moment.ion)

Nuclear group

A magCIF usually states no ordinary space group, since the magnetic block replaces it. The nuclear group’s type then comes from _parent_space_group.name_H-M_alt. The IUCr underscore spelling of a screw axis (P 2_1/c) is normalised to the one gemmi’s tables accept (P 21/c), and every message keeps the file’s own spelling. A file that also states an ordinary _space_group_name_H-M_alt, as an ISODISTORT export can, takes that group as stated, and nuclear_group= has no effect.

The symbol names the type, and its setting is checked against the file’s own magnetic operators with time reversal dropped. gemmi’s tabulated operators for a symbol can sit at another origin or axis choice than a non-standard setting’s own, as measured on Ima2 (space group 46). A symbol lookup alone would attach the wrong coordinate frame to a right-looking name. The moments always refine under the file’s magnetic group, and nuclear_group= chooses the group the atom positions refine under:

"auto"

The highest tabulated group the file’s atoms satisfy. That is the parent where it contains the file’s operators and gives every listed site the same number of images, reported as CIF_MAGNETIC_NUCLEAR_GROUP. Cr₂WO₆ reads this way, with Pn'nm moments in P4₂/mnm positions. Otherwise it is the tabulated setting whose operations are exactly the file’s own, reported as CIF_MAGNETIC_NUCLEAR_SETTING with the reason.

"file"

The file’s own group, the operators with time reversal dropped. Where those equal the parent’s, the result is the parent.

"parent"

The parent, refused by name where it cannot carry the file’s atoms.

"auto" covers a symbol tabulated at another origin, and a symmetry-lowering magnetic group whose asymmetric unit lists one parent orbit as two sites. Under the parent those two sites would be one orbit counted twice.

A file whose own group is in a setting no tabulated symbol names is read with that group as its operation list. Phase.symmetry_operations holds the operations with time reversal dropped, in the file’s order. Phase.space_group holds a bracketed label naming the closest type, such as 'P -1 [unnamed in this cell]', and CIF_MAGNETIC_NUCLEAR_SETTING says so. Every symmetry consumer reads the list and never the label, and Structure.to_cif writes the list back. A writer whose format states a group only as a symbol refuses such a phase by name.

A group whose rotations are in no tabulated orientation, such as a two-fold axis along a face diagonal, is refused by name. An operation list takes its crystal system and cell ties from the tabulated group with the same rotations, and there is none. A file whose space group cannot be resolved at all, from an ordinary tag or a parent symbol, is refused by name.

What a magCIF read refuses

A modulated structure is refused by name, because reading only its amplitude at k = 0 would return a collinear structure for a modulated one. That covers a moment, displacement, occupancy or rotation stated as Fourier amplitudes or a special function, a cell or site wave vector, a superspace group, and a moment row flagged as modulated.

A structure stated in a supercell of its parent is refused by name. This is the generic commensurate k ≠ 0 record. The asymmetric unit of the magnetic group in that cell splits one nuclear orbit into several sites with different moments, and the model stores one moment per nuclear site. The test is the child transform’s determinant and the parent k. Every component of k is reduced modulo 1 first, so an all-integer k such as (1, 1, 1) is Γ and reads as k = 0. The parent k is read for this test alone, and is not stored or written back. A _parent_space_group.transform_Pp_abc that is not the identity records which setting the symbol was tabulated in, as every non-standard-setting MAGNDATA entry does, and is not a reason to refuse. Two moment rows for one site label are refused too, since that is a supercell stated in the parent cell.

Both refusals name what would be needed. rietx.crystallography.magnetic.supercell.magnetic_supercell builds a supercell phase from its parent instead.

Also refused: moments with no magnetic operator loop, a moment row whose label is not an _atom_site_label, and a moment row that states no form.

Magnetic symmetry

The operator and centring loops are stored as written. A file with no centring loop is read as having none, and CIF_MAGNETIC_CENTERING_ASSUMED says so, because a forgotten anti-centring makes the operators a smaller group.

transform_BNS_Pp_abc is not applied. A published structure is usually written in its own setting rather than the BNS standard one, and that setting is the one its cell and coordinates are in. Cr₂WO₆’s record carries 'b,-a,c;0,0,0'. So the list is kept as written, and the transform goes into MagneticSymmetry.setting as a record. Applying it would move the group away from the atoms beside it.

MagneticSymmetry.uni_number is derived from the operators through spglib, so it is the same on both sides of a round trip. Where no tabulated magnetic group matches, it is None, with CIF_MAGNETIC_UNIDENTIFIED. A stated number_BNS or number_OG is checked against the same identification. A number labels the group’s type in every setting, so one the operators are not is a contradiction. The operators are what is refined, so their numbers are stored, the stated name_BNS is dropped, and CIF_MAGNETIC_NUMBER_MISMATCH names both. The reader cannot tell which side is wrong: a forgotten anti-centring makes the operators a smaller group while the number stays right.

A file’s _atom_site_moment.symmform, the constraint its producer applied to each moment, is kept for reference and compared with the allowed directions the operators give, CIF_MAGNETIC_SYMMFORM. Four tags are read and deliberately not used: _space_group_magn.name_OG, _parent_space_group.IT_number, _parent_space_group.transform_Pp_abc and _atom_site_moment.refinement_flags_magnetic. The last is the producer’s plan, and what a rietx fit frees is set by its stages.

Magnetic ion and Landé g

The magnetic ion is not in the file. The magnetic dictionary has no item for it, and MAGNDATA writes a bare Mn for a site that is chemically Mn³⁺. Without moment_ions=, the neutral atom’s ⟨j₀⟩ is used and CIF_MAGNETIC_ION_UNCHARGED says so. The two curves differ, and a moment refined under the wrong one absorbs the difference into its size.

A bare lanthanide or actinide symbol has no neutral-atom row. There the reader takes the element’s majority oxidation state that is magnetic, and reports MAGNETIC_ION_ASSUMED:

Element	Ion assumed
Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb	the 3+ ion
Eu	Eu²⁺
U, Np	the 4+ ion
Pu	Pu³⁺

A bare symbol of any other lanthanide or actinide is refused.

moment_g= states the Landé g a 4f or 5f moment needs. Where the ion was assumed, its free-ion Hund’s-rule g_J is assumed too, and LANDE_G_ASSUMED reports it. A magCIF has no item for g any more than for the ion. An ion you state with moment_ions= still needs its moment_g=, and a 4f or 5f ion without one is refused when the phase is built.

Both arguments are keyed by _atom_site_moment.label. A key that names no row of that loop is refused with the labels the file carries, since a misspelled label would leave its site on the default with nothing said. A file rietx wrote carries the ion and g in its own _rietx_atom_site_moment loop, and the reader takes them from there. moment_ions= and moment_g= override that loop.

Moment forms and esds

The dictionary defines the moment in crystal axes, in spherical coordinates and in Cartesian ones, and all three forms are read. Both the dotted and the flat spellings of the tags are read. Where a row states more than one form, the moment is taken from the crystal-axis form first, then the spherical, then the Cartesian, and the forms must agree within 0.02 μ_B per component. The spherical and Cartesian frames have x ∥ a and z ∥ c*, the frame the ADP code uses.

A stated _atom_site_moment.magnitude is checked against the components under the metric the dictionary defines: |m| = √(mᵀ·G·m). The plain √(Σmᵢ²) is 29 % out on hexagonal axes and is the commonest way that line goes wrong. The check compares the magnitude’s absolute value, since a negative stated magnitude is a sign convention. Its tolerance comes from the file’s own precision: an inline uncertainty, then magnitude_su, then half the last printed digit. For a crystal-axis row the tolerance is widened by each component’s own imprecision, propagated through the metric. A magnitude rounded to fewer figures than the components is read.

A component written ? or . beside numbers in the same form is refused, naming the site and the item. In CIF, ? means unknown and . inapplicable, the dictionary gives a moment component no default, and reading either as 0 μ_B would state a moment the file did not. A form whose cells in a row are all ? or . is one that row does not use, and the next form is read.

A moment printed with fewer decimals than its symmetry relation needs can sit slightly off the form the site allows. Within half a unit of the last printed digit, capped at 0.02 μ_B, it is moved onto the allowed form, CIF_MAGNETIC_MOMENT_ON_ALLOWED. A larger disagreement is refused.

Standard uncertainties follow the form the moment is taken from. A crystal-axis row keeps its own. A Cartesian row’s go through the conversion, which is linear, assuming no correlation between components since a CIF row states none. A spherical row’s are not propagated, because that conversion is nonlinear and singular on the pole. CIF_MAGNETIC_SPHERICAL_ESD_NOT_STORED names each uncertainty dropped, so a component’s stderr=None there does not mean “not refined”. A stated magnitude_su has no field on the structure and is reported as CIF_MAGNETIC_MAGNITUDE_ESD_NOT_STORED.

Writing a magCIF

Structure.to_cif and Refinement.write_cif write the same form back. The operator and centring loops go out as stored, with the BNS and OG metadata. A MagneticSymmetry whose BNS, OG or UNI number is not its operators’ is refused by name. The nuclear group goes out as an ordinary _space_group_name_H-M_alt with its operation loop, so a rietx-written magCIF reads back through the ordinary path.

The moments go out in crystal-axis components with the dictionary’s own _su items beside them, and . where there is no esd. Every other number in the file uses the value(su) notation. A refined moment’s esd is routinely 0.05-0.9 μ_B, and an uncertainty given to two significant figures would quote the value to one decimal, so the number you refined would not come back.

The form-factor ion and the Landé g have no magnetic-dictionary tag. They go out in a _rietx_atom_site_moment loop with label, ion and g items, and without it a round trip would lose which form factor the refinement used. The magnitude_su column is written on every row. A refinement CIF fills it with the esd of the moment’s modulus, where a moment’s uncertainty lives. Structure.to_cif writes . there.

_space_group_magn.transform_BNS_Pp_abc is written only when MagneticSymmetry.setting is a transform in the dictionary’s form, the (P,p) from the current setting to the BNS one, and is left out otherwise. A group built from its number is in the BNS standard setting, so its setting is 'a,b,c;0,0,0'. A magnetic_supercell phase has none: the parent-to-child transform it knows is a different map, and it stays on the statement and in the phase name. The parent k is not written, so a supercell phase goes out as k = 0 in its own cell.

Magnetic phases in a TOPAS input file

A TOPAS .inp states a magnetic phase as mag_space_group on a str, with mlx mly mlz and optionally mg on each magnetic site. rx.read_topas_inp parses the file, and rietx.io.projects.topas.to_structure builds the phases.

Reading a magnetic phase

TOPAS’s magnetic examples, and ISODISTORT’s TOPAS export, often state no nuclear space_group. The build then takes the nuclear group from the magnetic one: its operators with time reversal dropped, by the "auto" rule a magCIF read uses. TOPAS itself generates the atoms from those operators.

A mag_space_group written as a BNS number (62.448, 1.1) or an OG number (three integers) is used as the group. It resolves to the operators of that number’s standard setting, reported as TOPAS_MAGNETIC_GROUP_READ. A Shubnikov symbol is kept as metadata alone, because nothing here parses one. The build refuses a phase that states moments under a symbol until you pass to_structure(model, magnetic_symmetry=...). That argument takes a number as a string, a MagneticSymmetry, an operator mapping, or a mapping from phase name to any of those. A bare value is accepted only where one phase states moments, and a value you pass outranks the file’s number.

mlx mly mlz are components in the fractional basis, m = mlx·a + mly·b + mlz·c, with the edges in Å. The stored crystal-axis moment is therefore (mlx·|a|, mly·|b|, mlz·|c|), a scale per axis and never a rotation. An unstated component is 0, and the moment is free if any of the three is refined. TOPAS_MOMENT_CONVENTION reports the reading on every magnetic phase. It is the TOPAS 6 Technical Reference’s own reading, § 9, p. 65: Fmagc = L·Fmag, with m = {mlx, mly, mlz} and L the Cartesian lattice matrix. The values TOPAS reports on a file’s MM_CrystalAxis_Display line are the numbers to compare with, and on the Durham LaMnO₃ tutorial they agree to the printed digits. It is also measured against TOPAS’s own calculated intensities. On a monoclinic cell with β = 115° and a moment on all three axes, TOPAS 6’s magnetic intensity ratios between reflections of equal d match this reading on every pair to four digits, and its absolute magnetic intensity gives the same |m|. A crystal-axis reading misses the median pair by about 58 %, and a Cartesian one by about 80 %. With the moment along b alone, where the three readings coincide, all three match. So the comparison can tell the readings apart.

A moment-bearing site whose species has no charge (occ Cr rather than Cr+3) takes the neutral atom’s form factor, reported as TOPAS_MOMENT_ION_UNCHARGED.

mg is the site’s Landé g, which enters only the ⟨j₂⟩ weight of the magnetic form factor. TOPAS can refine it (Technical Reference § 9, p. 66), and Moment.g is a fixed number. So an mg the file refines (mg @ 1.9, or a named parameter) is held at the file’s value, and TOPAS_MOMENT_G_HELD names each such site. A site with no mg takes the spin-only value.

mag_only and mag_only_for_mag_sites switch a site’s nuclear scattering off. A file that uses them typically restates the magnetic sites in a second str, and building that without the switch would count those sites’ nuclear scattering twice, so it is refused by name. One form is read: a separate magnetic-only width, written the way a writer has to state it, since TOPAS has one peak shape per str. A "<name> magnetic part" str whose every site is mag_only and carries a moment is merged back into <name>, its moments onto the sites of the same label. The part’s scale, cell, space group and each site’s position, element and occupancy must equal <name>’s, and every part site needs a site of that label in <name>. The merge takes the part’s mag_space_group, its ion and its moments’ refine flags, and TOPAS_MAGNETIC_PART_MERGED reports it. Every other refusal the part states stays in force, and a mag_only_for_mag_sites str is still refused. The two widths come back from parameters named as rietx writes them, reported as TOPAS_PHASE_TERM_READ.

Writing a magnetic phase

rx.write_topas_inp writes a magnetic phase back in the same form. The str states mag_space_group with the BNS number and no space_group. Each moment-bearing site states mlx mly mlz, the stored μ_B divided by the edge, plus mg where a Landé g is set. Each component is flagged @ where the site symmetry lets it move and the moment is free, and ! otherwise. Read back, each component is within one ulp of the one written: over 180 random moments on an orthorhombic, a monoclinic and an oblique triclinic cell, most come back bit for bit. The group’s symbol rides as a comment and is not read back.

Whatever the str cannot state is refused by name:

• a group in a setting other than its number’s standard one, since TOPAS generates the standard operators;

• a group with no tabulated number;

• a nuclear group larger than the magnetic group’s own family group, since TOPAS would generate only part of each parent orbit;

• a magnetic group on a phase with no moment;

• a moment ion that differs from the site’s species, since TOPAS takes both from the one occ;

• a propagation vector, either the parent k of a supercell or a phase’s own.

A magCIF drops the parent k as well, since a supercell is written as k = 0 in its own cell, so the Structure’s own JSON is the export that keeps it. The ion refusal applies to the plain form. With instrument=, pattern=, free= or scale=, a moment-bearing site is written with its ion unless the instrument is X-ray, and on that X-ray route a differing ion is still refused.

A magnetic phase the str cannot state goes through P1. write_topas_inp(structure, path, p1_expand=True) writes every phase as the explicit list of the atoms of its cell, in P 1, each with its own moment, and a magnetic phase as mag_space_group 1.1. A k ≠ 0 supercell, a family group TOPAS has no number for and a non-standard setting all go through this way, because the restatement needs neither the parent k nor a group name. The list comes from rietx.crystallography.magnetic.p1.restate_phase_in_p1, the forward model’s own expansion. Each position is R·x + t, each moment is ε·det(R)·R·m in crystal-axis μ_B (an axial vector, with ε = −1 for a primed operation or an anti-translation), and each displacement tensor is rotated with its image. predict() on the restatement equals predict() on the original to about 1e-12, so the list also checks the moments of every atom of the cell. Atom labels become <label>_<k>. The species of a moment-bearing atom is written as its ion. A neutron pattern does not notice the difference. A phase with restraints, a Stephens anisotropic-strain block or a spherical-harmonics texture cannot be restated and is refused.

With p1_expand=True alone, every flag in the file is !: the ties that made the copies one parameter are not stated in P1, so free what you mean to refine in TOPAS yourself. With free=, scale=, instrument= or pattern=, the copies are tied instead. Each copy is an equation over the parameter it copies (mly = -0.1099*Fe1_moment_dof0;, the moment a prm in μ_B), so the file refines as the model does. The anti-translation partners of a supercell, and a tie_equal across copies, come out as one name.

p1_expand="auto" restates only a phase TOPAS cannot name as it stands (a k ≠ 0 supercell, a family group with no tabulated number, a non-standard setting, a larger nuclear parent) and writes every other phase in its own group. When it restates a phase it writes the tied form, and names each phase it restated with TOPAS_PHASE_RESTATED_IN_P1. When nothing needs restating it writes the plain form. It does not lift the refusal of a magnetic group with no moment or of a phase’s own k.

A magnetic-only width (magnetic_lor_size, magnetic_lor_strain) has no keyword in a TOPAS str, which has one peak shape. With instrument=, a phase that carries one is written as two str sharing every parameter: the nuclear part, and "<name> magnetic part", which lists only the moment-bearing sites, each mag_only, under the magnetic group, with the two widths added to its Lorentzian terms. That is rietx’s model term for term, since nuclear and magnetic scattering do not interfere for unpolarised neutrons. A magnetic-only width beside a non-zero or free extinction is refused. Without instrument= the file has no profile to add the widths to, and TOPAS_FIELD_NOT_WRITTEN names them. For such a file, TOPAS 6’s zero-cycle pattern agrees with rietx’s to 3.6 × 10⁻³ of the peak, measured, against 5 × 10⁻² without the width. tests/test_topas_p1_ties.py holds the comparison to 10⁻².

Magnetic phases in a FullProf input file

FullProf states a magnetic structure as a separate pure magnetic phase: Jbt = 1, or Jbt = -1 with the moment as (M, φ, θ). The phase lists only the magnetic atoms and has its own Scale. FullProf’s manual requires that phase’s scale and structural parameters to be constrained to those of its crystallographic counterpart. So rietx.io.projects.fullprof.to_structure reads it as the moments of that counterpart, one Jbt = 0 phase of the same file, and only when all of the following hold:

• the magnetic phase is stated in the counterpart’s own cell, with k = 0 (the magnetic cell, where the manual says the Fourier term is the moment);

• its symmetry is Isy = -1 SYMM/MSYM pairs, each moment matrix ±det(R)·R with phase 0, so each pair is a Shubnikov operation;

• each magnetic atom sits on one of the counterpart’s sites, with the same Biso and the same number of images;

• the two phases’ Scale × f² agree, f being the Occ factor, because one scale is all the built phase has.

The moments are μ_B on unit vectors along the cell axes. That is magCIF’s basis, so the numbers carry over as written. FULLPROF_MAGNETIC_PHASE_READ reports the merge. A moment carries one refine flag, so a site whose file frees only some of its three moment columns (Jbt = -1 with only M coded, say) comes in with the whole moment free, and the message names the site.

Every other magnetic phase is refused by name, naming the phase and the reason:

• the Fourier-component form, meaning a k other than 0, an imaginary part, or a MagPh or MSYM phase;

• basis functions of an irreducible representation (Isy = -2);

• a moment matrix that is not an axial action;

• a counterpart stated in a different cell, as when the nuclear phase is in the chemical cell and the magnetic one in the supercell, or one whose space group does not build;

• no counterpart sharing the cell, or more than one, and two magnetic phases on one counterpart, since one phase carries one magnetic group;

• a magnetic phase with no sites;

• a magnetic species label not of the form M + element + charge (MCR3), a soft moment constraint, or moment columns tied to one refinement parameter;

• Jbt = -1 on a cell that is not orthogonal, where the manual leaves the in-plane frame of φ open.

rietx.io.projects.fullprof.magnetic_reading(model, phase) asks before building. It returns the reading (the counterpart, the operations and the moments) for a phase that maps, and the refusal’s reason as a string for one that does not. to_structure(model, nuclear_only=True) omits every magnetic phase, and reports each as FULLPROF_MAGNETIC_PHASE_OMITTED on the diagnostics= list. write_fullprof_pcr refuses a magnetic phase.