Publication:
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This is the description for the reproduction of all the first-principles calculations in the preprint:
I. Stepanenko, Z. Huang, L. Ungur, D. Bessas, A. Chumakov, I. Sergueev, G. E. Büchel, A. A. Al-Kahtani, L. Chibotaru, J. Telser, V. B. Arion, arXiv:2404.18683v2 (2024).


Abstract:
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Osmium complexes with osmium in different oxidation states (II, III, IV, VI) have been reported to exhibit antiproliferative activity in cancer cell lines. Herein, we demonstrate unexplored opportunities offered by $^{187}$Os nuclear forward scattering (NFS) and nuclear inelastic scattering (NIS) of synchrotron radiation for characterization of hyperfine interactions and lattice dynamics in a benchmark Os(VI) complex, K$_2$[OsO$_2$(OH)$_4$]. The isomer shift ($\delta$ = 3.3(1) mm/s) relative to [Os$^{IV}$Cl$_6$]$^{2–}$ and quadrupole splitting ($\Delta$E$_Q$ = 12.0(2) mm/s) were determined with NFS. The Lamb-Mössbauer factor (0.80(4)) is estimated, the density of phonon states (DOS) is extracted, and a thermodynamics characterization was carried out using the NIS data combined with first principles calculations. Overall, this study provides evidence that $^{187}$Os nuclear resonance scattering is a reliable technique for the investigation of hyperfine interactions and Os specific vibrations in osmium(VI) species, and is thus applicable for such measurements in osmium complexes of other oxidation states, including those with anticancer activity such as Os(III) and Os(IV).

Description of uploaded Data4Reproduction_Os1.zip archive:
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The archive contains the first-principles calculations (QuantumESPRESSO), as well as the reproduction of experimental data, described in the paper. 
The organization of the archive is as following:

- Structure_OsK2O6H4 contains the initial structure for the calculations. 
- Phonon_calculation contains the phonon calculations with simple DFPT method (Simple_DFT) and DFPT calculations with the van der Waals correction (vdW_DFT). The Summary_and_plot contains the post-process for the simulation of experimental data, and experimental data is inlcuded in Results_from_exp.