Non-Equilibrium Iron Dataset

This dataset contains data published in Zhang, et al., Thermal Induced Structural Competitiveness and Metastability of Body-centered Cubic Iron under Non-Equilibrium Conditions, Phys. Rev. B 111, 224106 (2025). https://link.aps.org/doi/10.1103/ws64-kmzr

The following files are included in this dataset:

# Te=6000 K
Te6000K/Papp_220.0GPa/neb_fcc_to_hcp.4atom/1summary_EVPHF.txt+neb.txt
Te6000K/Papp_220.0GPa/neb_fcc_to_hcp.2atom/1summary_EVPHF.txt+neb.txt
Te6000K/Papp_220.0GPa/neb_bcc_to_hcp.4atom/1summary_EVPHF.txt+neb.txt
Te6000K/Papp_220.0GPa/neb_fcc_to_bcc.4atom/1summary_EVPHF.txt+neb.txt
Te6000K/Papp_220.0GPa/neb_bcc_to_hcp.2atom/1summary_EVPHF-step10.txt+neb.txt
Te6000K/Papp_220.0GPa/phonon.hcp/band.txt
Te6000K/Papp_220.0GPa/phonon.fcc/band.txt
Te6000K/Papp_220.0GPa/phonon.bcc/band.txt
Te6000K/Papp_220.0GPa/phonon.hcp/thermal_properties.txt
Te6000K/Papp_220.0GPa/phonon.fcc/thermal_properties.txt
Te6000K/Papp_220.0GPa/phonon.bcc/thermal_properties.txt

Te6000K/Papp_317.6GPa/neb_fcc_to_hcp.2atom/1summary_EVPHF.txt+neb.txt
Te6000K/Papp_317.6GPa/neb_fcc_to_hcp.4atom/1summary_EVPHF.txt+neb.txt
Te6000K/Papp_317.6GPa/neb_bcc_to_hcp.4atom/1summary_EVPHF.txt+neb.txt
Te6000K/Papp_317.6GPa/neb_bcc_to_hcp.2atom/1summary_EVPHF-step10.txt+neb.txt
Te6000K/Papp_317.6GPa/neb_fcc_to_bcc.4atom/1summary_EVPHF.txt+neb.txt
Te6000K/Papp_317.6GPa/phonon.hcp/band.txt
Te6000K/Papp_317.6GPa/phonon.bcc/band.txt
Te6000K/Papp_317.6GPa/phonon.fcc/band.txt
Te6000K/Papp_317.6GPa/phonon.hcp/thermal_properties.txt
Te6000K/Papp_317.6GPa/phonon.bcc/thermal_properties.txt
Te6000K/Papp_317.6GPa/phonon.fcc/thermal_properties.txt

# Te=12000 K
Te12000K/Papp_220.0GPa/phonon.hcp/band.txt
Te12000K/Papp_220.0GPa/phonon.bcc/band.txt
Te12000K/Papp_220.0GPa/phonon.fcc/band.txt
Te12000K/Papp_220.0GPa/phonon.hcp/thermal_properties.txt
Te12000K/Papp_220.0GPa/phonon.bcc/thermal_properties.txt
Te12000K/Papp_220.0GPa/phonon.fcc/thermal_properties.txt

Te12000K/Papp_317.6GPa/phonon.hcp/band.txt
Te12000K/Papp_317.6GPa/phonon.fcc/band.txt
Te12000K/Papp_317.6GPa/phonon.bcc/band.txt
Te12000K/Papp_317.6GPa/phonon.hcp/thermal_properties.txt
Te12000K/Papp_317.6GPa/phonon.fcc/thermal_properties.txt
Te12000K/Papp_317.6GPa/phonon.bcc/thermal_properties.txt

# Te=18000 K
E-TSe_at_V7.2A3_Te18000K.txt 

Te18000K/Papp_220.0GPa/neb_fcc_to_hcp.2atom/1summary_EVPHF.txt+neb.txt
Te18000K/Papp_220.0GPa/neb_fcc_to_hcp.4atom/1summary_EVPHF.txt+neb.txt
Te18000K/Papp_220.0GPa/neb_bcc_to_hcp.4atom/1summary_EVPHF.txt+neb.txt
Te18000K/Papp_220.0GPa/neb_bcc_to_hcp.2atom/1summary_EVPHF.txt+neb.txt
Te18000K/Papp_220.0GPa/neb_fcc_to_bcc.4atom/1summary_EVPHF.txt+neb.txt
Te18000K/Papp_220.0GPa/phonon.hcp/band.txt
Te18000K/Papp_220.0GPa/phonon.bcc/band.txt
Te18000K/Papp_220.0GPa/phonon.fcc/band.txt
Te18000K/Papp_220.0GPa/phonon.hcp/thermal_properties.txt
Te18000K/Papp_220.0GPa/phonon.bcc/thermal_properties.txt
Te18000K/Papp_220.0GPa/phonon.fcc/thermal_properties.txt

Te18000K/Papp_317.6GPa/phonon.hcp/band.txt
Te18000K/Papp_317.6GPa/phonon.fcc/band.txt
Te18000K/Papp_317.6GPa/phonon.bcc/band.txt
Te18000K/Papp_317.6GPa/phonon.hcp/thermal_properties.txt
Te18000K/Papp_317.6GPa/phonon.fcc/thermal_properties.txt
Te18000K/Papp_317.6GPa/phonon.bcc/thermal_properties.txt

# Te=30000 K
Te30000K/Papp_220.0GPa/phonon.hcp/band.txt
Te30000K/Papp_220.0GPa/phonon.fcc/band.txt
Te30000K/Papp_220.0GPa/phonon.bcc/band.txt
Te30000K/Papp_220.0GPa/phonon.hcp/thermal_properties.txt
Te30000K/Papp_220.0GPa/phonon.fcc/thermal_properties.txt
Te30000K/Papp_220.0GPa/phonon.bcc/thermal_properties.txt

Te30000K/Papp_317.6GPa/neb_fcc_to_hcp.4atom/1summary_EVPHF.txt+neb.txt
Te30000K/Papp_317.6GPa/neb_fcc_to_hcp.2atom/1summary_EVPHF.txt+neb.txt
Te30000K/Papp_317.6GPa/neb_bcc_to_hcp.4atom/1summary_EVPHF.txt+neb.txt
Te30000K/Papp_317.6GPa/neb_fcc_to_bcc.4atom/1summary_EVPHF.txt+neb.txt
Te30000K/Papp_317.6GPa/neb_bcc_to_hcp.2atom/1summary_EVPHF.txt+neb.txt
Te30000K/Papp_317.6GPa/phonon.hcp/band.txt
Te30000K/Papp_317.6GPa/phonon.fcc/band.txt
Te30000K/Papp_317.6GPa/phonon.bcc/band.txt
Te30000K/Papp_317.6GPa/phonon.hcp/thermal_properties.txt
Te30000K/Papp_317.6GPa/phonon.fcc/thermal_properties.txt
Te30000K/Papp_317.6GPa/phonon.bcc/thermal_properties.txt

# Python scripts for reproducing Fig. 2 and Fig. 5 of the manuscript
fig2.py
fig5.py

######### Note: #########

# "1summary_EVPHF...neb.txt": Enthalpy data along NEB transition pathways
# "band.txt": Phonon band structures data
# "thermal_properties.txt": Phonon thermodynamic data
# "E-TSe_at_V7.2A3_Te18000K.txt": Potential Energy (E-T*Se) data (Fig. 1) 

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