Two-dimensional C36 fullerene network; An isotropic, auxetic semiconductor with low thermal conductivity and remarkable stiffness

Data for our manuscript:
Energy minimized structures in VASP POSCAR, for the single-layer and bulk find: “POSCAR-SL” and “POSCAR-Bulk”, respectively.
Complete AIMD training datasets for MTP, find: “training-data.cfg”
Fitted MTP for the evaluation of mechanical, phonon dispersion and thermal conductivity, find: “p.mtp”
LAMMPS input file, find: “LAMMPS-input”
AIMD results for the thermal stability at 100, 1500 and 2000 K, find: “AIMD.zip”
Videos related to the uniaxial deformation at various temperatures, T, find: “Deformation-TK.mp4”
NPT relation of a loaded network after the tensile strength point, find: “Relaxation-500K.mp4”