# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory" This dataset contains data and calculation scripts

DataCite Commons2022-09-29 更新60

JARVIS-DFT Finite Difference Elastic Constants (JVASP-22434 to JVASP-25327)

弹性计算

第一性原理模拟

Contains input/output files for finite difference method based elastic calculations in the JARVIS-DFT.

Figshare2020-06-10 更新40

Replication Data for: Equation of state of TiN at high pressures and temperatures: A possible host for nitrogen in planetary mantles

高压材料性质

行星地幔氮循环

Data in support of 'Equation of state of TiN at high pressures and temperatures: A possible host for nitrogen in planetary mantles' by Kierstin Daviau, Rebecca A. Fischer, Matthew C. Brennan, Junjie D

NIAID Data Ecosystem70

Data from: First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure

计算材料学

高压材料性质

The structural and electronic density of states, magnetic, and elastic properties of Mo2FeB2 under high pressure have been investigated with first principles calculations. Furthermore, the thermal dyn

DataONE2018-06-18 更新50

Shock equation of state and critical vaporization of MgSiO3 from ab initio simulations

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