Relativistic Dirac–Hartree–Fock X-ray scattering factors. III. Chemically relevant atomic anions for Z = 1–85

This dataset contains machine-readable ASCII TXT files with relativistic Dirac–Hartree–Fock (DHF) atomic X-ray scattering factors for chemically relevant atomic anions and the corresponding neutral atoms for elements with atomic numbers Z = 1–85. The wavefunctions and scattering factors were generated with the DFRATOM/VCW approach described in the associated manuscript, "Relativistic Dirac–Hartree–Fock X-ray scattering factors. III. Chemically relevant atomic anions for Z = 1–85".

The archive contains 130 TXT files, one per atomic species. File names identify the element and charge state; for example, As_0.txt corresponds to neutral As, whereas P_3_minus.txt corresponds to P(3−). Each file tabulates the X-ray scattering factor f  (in electrons) on a dense momentum-transfer grid spanning 0≤ s ≤ 8 reciprocal angstroms with Δs = 0.01 reciprocal angstroms, where s = sin ⁡θ / λ. The two columns are labeled s_A^-1 and f_e, corresponding to momentum transfer in reciprocal angstroms and scattering factor in electrons, respectively.

These machine-readable dense-grid tabulations are intended to complement the 5-decimal crystallographic tables reported in the Supporting Information of the associated manuscript. The values in the TXT files were cross-checked against the corresponding species entries in Table S11 of the manuscript on all common s-grid points and were found to be fully consistent after accounting for the different numerical precision of the two tabulations.

The dataset is provided to facilitate crystallographic reuse, independent verification, and incorporation of the present relativistic spherical-atom scattering factors into downstream workflows and future database developments.

Version 1.1.0 update:This version updates the Mn_1_minus.txt file in the 0.01 Å^-1 grid archive so that it uses the confinement parameters reported in the associated manuscript, Npow = 2 and Kconf = 8 × 10^−15 a.u. The previous and updated Mn(1−) X-ray scattering factors differ only at the ~10^−8 level. This version also adds the corresponding 0.001 Å^-1 grid archive. The 0.01 and 0.001 Å^-1 grid archives in this version are fully consistent with each other at all common s-grid points.