Dataset

aC_JCP_2023



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Name aC_JCP_2023
Extended ID aC_JCP_2023_MinamitaniObayashiShimizuWatanabe__DS_bmjfal3bj4ah_0
Description The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and the PAW potential for carbon. Melt-quench simulations were performed to create amorphous and liquid-state structures. A simple cubic lattice of 216 carbon atoms was chosen as the initial state. Simulations were conducted at densities of 1.5, 1.7, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 to produce a variety of structures. The NVT ensemble was employed for all melt-quench simulations, and the density was adjusted by modifying the size of the simulation cell. A time step of 1 fs was used for the simulations. For all densities, only the Γ points were sampled in the k-space. To increase structural diversity, six independent simulations were performed.In the melt-quench simulations, the temperature was raised from 300 K to 9000 K over 2 ps to melt carbon. Equilibrium molecular dynamics (MD) was conducted at 9000 K for 3 ps to create a liquid state, followed by a decrease in temperature to 5000 K over 2 ps, with the system equilibrating at that temperature for 2 ps. Finally, the temperature was lowered from 5000 K to 300 K over 2 ps to generate an amorphous structure.During the melt-quench simulation, 30 snapshots were taken from the equilibrium MD trajectory at 9000 K, 100 from the cooling process between 9000 and 5000 K, 25 from the equilibrium MD trajectory at 5000 K, and 100 from the cooling process between 5000 and 300 K. This yielded a total of 16,830 data points.Data for diamond structures containing 216 atoms at densities of 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 were also prepared. Further data on the diamond structure were obtained from 80 snapshots taken from the 2 ps equilibrium MD trajectory at 300 K, resulting in 560 data points.To validate predictions for larger structures, we generated data for 512-atom systems using the same procedure as for the 216-atom systems. A single simulation was conducted for each density. The number of data points was 2,805 for amorphous and liquid states
Authors Emi Minamitani
Ippei Obayashi
Koji Shimizu
Satoshi Watanabe
Elements C (100.0%)
Number of Data Objects 20,195
Number of Configurations 20,195
Number of Atoms 5,192,400
Links https://doi.org/10.1063/5.0159349
https://doi.org/10.5281/zenodo.7905585
Configuration Sets by Name aC_JCP_2023_216_atom_amorphous — Configurations from aC_JCP_2023 melt-quench simulations with 216 atoms
aC_JCP_2023_216_atom_crystal — Configurations from aC_JCP_2023 diamond crystal simulations
aC_JCP_2023_512_atom_amorphous — Configurations from aC_JCP_2023 melt-quench simulations with 512 atoms
Configuration Sets by ID CS_xzqrh0pfasf8_0
CS_rl7kftuz123i_0
CS_xxv5ywzr7a4m_0
Data Objects Too many to display
ColabFit ID DS_bmjfal3bj4ah_0
Files colabfitspec.json

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