Potential Lu-N-H systems supporting high-temperature superconductivity

Abstract

This repository contains A complete list of the 214 metallic phases regardless of the dynamical stability (output-including-XRD-regardless-stability-240meV.xlsx) Database of all the structures in VASP format whose enthalpy distance to the convex hull is less or equal to 0.24 eV/atom predicted from high-throughput structure screening Structures (in Quantum Espresso input format) and dynamical matrix files for the electron-phonon coupling calculations for cubic Lu4H11N, Im-3m LuH6, and Pm-3m LuH10. Note that, if you want to employ Quantum Espresso versions > v 7.1, you have to change the the Hubbard U parameters because Quantum Espresso has changed the flags in the input file since version 7.1 for Hubbard U calculations. See https://www.quantum-espresso.org/Doc/user_guide_PDF/Hubbard_input.pdf The request on the other data that may be not available here can be addressed to Yue-Wen Fang: fyuewen@gmail.com