Data to "Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling"

Data repository to "Heat transport in crystalline organic semiconductors: coexistence of phonon propagation and tunneling" by Lukas Legenstein, Lukas Reicht, Sandro Wieser, Michele Simoncelli, and Egbert Zojer.

The data comprises the following:

1.) VASP active-learning molecular dynamics simulations. These were performed to produce training sets of ab initio energies, forces, and stresses. (filename: "ML_ABN")

2.) MLIP-2 parametrization of Moment Tensor Potentials (MTP) using said training sets.

3.) MTP-calculated phonon band structures, including crystal structure files and force constants. 

4.) MTP-calulated 3rd-order force constants. (filename: "FORCES_FC3")

5.) Thermal conductivities, calculated with phono3py, and the required input files such as "POSCAR", "fc2.hdf5", and the "kappa-m-g.hdf5" for each grid point. Note, the "fc3.hdf5" files were not included due to their since. If required retrieve "fc3.hdf5" files from "FORCES_FC3" (e.g. with "$ phono3py --sym-fc"), however, use the existing "fc2.hdf5" files. Thermal conductivity "hdf5" files can be retrieved:

naphthalene: "$ phono3py --dim="2 3 2" --dim-fc2="2 3 2" --fc2 --fc3 --br --mesh="9 13 9" --tmin=50 --tmax=500 --tstep=25 -c POSCAR --wigner --read-gamma"anthracene: "$ phono3py --dim="2 3 2" --dim-fc2="2 3 2" --fc2 --fc3 --br --mesh="10 10 8" --tmin=50 --tmax=500 --tstep=25 -c POSCAR --wigner --read-gamma"

tetracene: "$ phono3py --dim="2 2 2" --dim-fc2="2 2 2" --fc2 --fc3 --br --mesh="10 10 8" --tmin=50 --tmax=500 --tstep=25 -c POSCAR --wigner --read-gamma"

pentacene: "$ phono3py --dim="2 2 2" --dim-fc2="2 2 2" --fc2 --fc3 --br --mesh="9 9 7" --tmin=50 --tmax=500 --tstep=25 -c POSCAR --wigner --read-gamma"