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Data

The inner-shell ionization form factors are published as a dataset in their own right, with their own version and their own DOI. You do not need to run anything, and you do not need Julia.

Read this page before using the numbers

F is signed, the momentum convention is q = 4πs, values past s_cert are padding rather than physics, and the E₀ axis differs from channel to channel. Each of these has been observed to break a consumer. They are set out under The contract below, and checked by an executable reference loader shipped inside the archive.

Where to get it

Record of reference	Zenodo, 10.5281/zenodo.21872050 — the version DOI
Mirror	GitHub release dataset-v5.0.0
Size	45 MB compressed, 112 MB expanded
Licence	data CC-BY-4.0, bundled loader MIT

The two copies are byte-identical. The archive is built deterministically — sorted entries, mtime pinned to the dataset's own date, fixed ownership, no gzip timestamp — so the copy on Zenodo and the copy on GitHub can be compared rather than merely trusted.

sha256sum -c temari-dataset-v5.0.0.tar.gz.sha256   # the archive
tar -xzf temari-dataset-v5.0.0.tar.gz && cd temari-dataset-v5.0.0
python tools/temari_contract.py .                  # the contents; non-zero on failure

temari_contract.py needs nothing but the Python standard library.

Browsing before downloading: the channel index is committed to the repository as tables/channels.csv — 525 rows, rendered by GitHub as a searchable table. It answers "is my element and edge in here?" without a 45 MB download.

What is in it

Version 5.0.0, schema 2, generated with Temari on Julia 1.11.9.

Channels	525 — K, L1–L3, M1–M5
Rows (channel × E₀)	14,796
Momentum grid	s = 0 … 16 Å⁻¹, 321 uniform nodes
Model	DHFS-KS23-DiracB-KDIRAC2C-jsplit-fullrange-sym-v4-DSCF

Coverage by shell:

Shell	Z range	Channels
K	6 – 50	45
L1, L2, L3	20 – 86	67 each
M1, M2, M3	30 – 86	57 each
M4, M5	33 – 86	54 each

Each channel is one JSON file, F_<shell>_Z<z>.json, holding a row per beam energy. A row carries F (321 values), s_cert_A_inv, tail.eps, sigma_bote_nm2, sigma_own_nm2, the overvoltage u, and solver diagnostics.

What F is

\(F(s, E_0)\) is the shape of the inner-shell ionization form factor, normalized so that \(F(0) = 1\). It is the quantity STEM-EDX and ALCHEMI need: the mixed dynamic form factor evaluated for the difference vector between two Bloch waves, which is what makes an EDX map depend on the crystal orientation.

• s is \(\sin\theta/\lambda\) in Å⁻¹, the crystallographic convention. The momentum transfer is q = 4πs, so K = 4πs·a₀ in atomic units.
• F is not a GOS and must not be substituted for one.
• F is not a cross section. The absolute scale is supplied separately by sigma_bote_nm2, from the Bote–Salvat coefficients.

The contract

These are not stylistic preferences. Each has been observed to break a consumer, and each is checked by temari_contract.py.

1. F is signed. 358 of the 525 channels contain negative values, the smallest being −0.3194. Any path that treats F as non-negative — clip(0), abs, an assumption of monotonicity — corrupts it silently, and the corruption survives integration over q. This is why F is not published in the GOSH format, whose consumers clip.
2. q = 4πs. Using s directly as a momentum is wrong by 4π.
3. Beyond s_cert the values are exactly-zero padding, not calculated. Every row declares how far it reaches. 1,598 rows (10.8 %) stop short of 16 Å⁻¹. Feeding the padding into an interpolation basis drags the result toward zero.
4. The E₀ axis differs from channel to channel — 459 distinct axes across 525 channels, 22 to 40 rows each. There is no dense [channel, E₀, s] cube over the union axis. (The 22 absolute nodes, 30 keV to 400 keV, are present in every channel; the per-channel overvoltage nodes are what differ.)
5. eps is an upper bound and must not be interpolated in E₀. Take the maximum of the two bracketing rows — an interpolated bound is not a bound.
6. E₀ interpolation runs in x = ln(u−1), with y = log F where the column is positive. Interpolating in raw E₀ over raw F gives different answers from the shipping consumer — up to 2.9×10⁻³, with the sign reversed in places.
7. Past s_cert there are two distinct regions. Between s_cert and s_kin = 1/λ(E₀) the value is unrecorded and carries the bound eps. Above s_kin no such beam pair exists on the Ewald sphere at all, so the request itself does not stand — attaching a bound there would be guaranteeing something about a configuration that cannot occur.

s_cert = min(16, 0.98·s_kin) rounded to a grid node. It is not an accuracy limit: it is the geometric impossibility of finding two beams whose difference vector has that length.

How far the numbers are trusted

• QC: 525 / 525 channels pass, zero generation-gate failures. The leave-one-out check on the E₀ axis worst-cases at 1.16×10⁻³ against a gate of 5×10⁻³.
• ⚠ That leave-one-out figure is not an error bound on E₀ interpolation. It omits the two nodes at each end of the axis, so the region just above threshold and the 400 keV side are structurally blind to it. Direct measurement inside the intervals exceeds it in part of the range.
• ⚠ Past s ≈ 4 Å⁻¹ there is no external yardstick. The most recent published database in the field stops at q = 50 Å⁻¹, which is s = 3.98 Å⁻¹ in this convention. From there to 16 Å⁻¹ the numbers are verified against internal identities and analytic limits, not against anyone else's.
• The absolute cross sections are Bote–Salvat, not this calculation. Bote–Salvat's own RMS deviation from experiment is 10 % (K), 15 % (L) and 24 % (M). sigma_own_nm2 is reported alongside as an internal consistency indicator — it is a diagnostic, not a validation score, and Bote–Salvat is not ground truth either.

See Verification for what is checked and how.

Versioning

The dataset and the software carry independent version lines. A dataset release is tagged dataset-vX.Y.Z; a software release is tagged vX.Y.Z. They are never mixed in the same release.

A new dataset generation is what the reproducibility discipline calls a declarable event: the model ID, the s grid, the schema and the Julia version are all pinned in MANIFEST.md inside the archive.

Citing

Cite the software through CITATION.cff in the repository, and the dataset by its own DOI:

Seto, Y. (2026). Inner-shell ionization form factors F(s, E0) for STEM-EDX: 525 channels (K, L1-L3, M1-M5) computed with Temari (Version 5.0.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.21872050

⚠ Cite the version DOI, 10.5281/zenodo.21872050 — it guarantees the files have not changed since. 10.5281/zenodo.21872049 is version-independent and resolves to whichever version is current, which is what you want only when referring to the dataset in general rather than to the numbers you used.

The data is CC-BY-4.0; the bundled loader is MIT. Attribution may be given by link, which is what makes it workable when the tables are embedded in a binary resource rather than shipped as files. The F values are self-generated and contain no third-party ionization parameters; the absolute cross sections come from the Bote–Salvat coefficients, which are in the public domain.

If you publish cross sections obtained through this dataset, cite Bote & Salvat, Phys. Rev. A 77 (2008) 042701 and Bote et al., At. Data Nucl. Data Tables 95 (2009) 871 as well.