## Description

This is the data set for the preprint arXiv:2206.07605 [cond-mat.mtrl-sci], obtained by the GPUMD code.

Here are 6 directories.

1). NEMD

2). NEPpotential

3). PDOS

4). kappa-quenchRate

5). kappa-size

6). kappa-temperature

1). NEMD directory contains calculations of ballistic conductance using NEMD method, where 6 independent cycles are run to average.

2). NEPpotential directory is the trained NEP potential.

3). PDOS directory contains phonon density of states of a-Si samples generated by the quench rate of 10^{11} K/s.

4). kappa-quenchRate directory contains HNEMD calculations of a-Si samples which are prepared using melt-quench temperature protocols with the quench rates covering from 10^{11} to 5x10^{12} K/s. In each case, 3 independent cycles are run.

5). kappa-size directory contains HNEMD calculations based on different supercells. 6 independent cycles are run.

6). kappa-temperature directory contains HNEMD calculations of a-Si samples which are prepared for different targeted temperatures using slow quench rate of 10^{11} K/s.

Here are 6 directories.

1). NEMD

2). NEPpotential

3). PDOS

4). kappa-quenchRate

5). kappa-size

6). kappa-temperature

1). NEMD directory contains calculations of ballistic conductance using NEMD method, where 6 independent cycles are run to average.

2). NEPpotential directory is the trained NEP potential.

3). PDOS directory contains phonon density of states of a-Si samples generated by the quench rate of 10^{11} K/s.

4). kappa-quenchRate directory contains HNEMD calculations of a-Si samples which are prepared using melt-quench temperature protocols with the quench rates covering from 10^{11} to 5x10^{12} K/s. In each case, 3 independent cycles are run.

5). kappa-size directory contains HNEMD calculations based on different supercells. 6 independent cycles are run.

6). kappa-temperature directory contains HNEMD calculations of a-Si samples which are prepared for different targeted temperatures using slow quench rate of 10^{11} K/s.

Date made available | 2022 |
---|---|

Publisher | Zenodo |

## Dataset Licences

- CC-BY-4.0