Data for article "On the chemical bonding of amorphous Sb2Te3"
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资源简介：
250 atoms model of amorphous Sb2Te3, atomic coordinates. The model was obtained with ab initio molecular dynamics using the VASP code. A standard melt-and-quench procedure was used, with the PBEW exchange-correlation functional and a plane-wave cutoff energy of 250 eV. An NpH simulation and subsequent cell optimization were used to reach the final density of the amorphous phase.
创建时间：
2020-10-13
