2026-10-11T19:38:24Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33438991 2026-09-28T10:32:33Z category_25258 item_type_3 month_year_09_2026

<b>Anion Electronegativity Regulates </b><b><i>d</i></b><b>-Orbital Activation under High Pressure</b> zhendong guo (24698812) Computational chemistry Charge transfer Chemical bonding Anions <p dir="ltr">The dataset deposited in this repository contains the computational data and input files supporting the results presented in this work. The uploaded files include the calculated formation enthalpy data used for phase-stability analysis, Bader charge data, convergence-test results, band-center data, electronic smearing parameters, orbital occupation data, phonon dispersion results, ICOHP data, phonon calculation scripts and force constants, as well as the corresponding computational input files. In addition, the complete CALYPSO structure-search results, including thousands of generated candidate structures and their corresponding structural files, are provided to facilitate independent verification of the structure-search process and further analysis of the predicted structures.</p> 2026-09-28T10:32:33Z Dataset Dataset 10.6084/m9.figshare.33438991.v1 https://figshare.com/articles/dataset/_b_Anion_Electronegativity_Regulates_b_b_i_d_i_b_b_-Orbital_Activation_under_High_Pressure_b_/33438991 CC BY 4.0