Data for "Exploring Cesium-Tellurium phase space via high-throughput calculations beyond the generalized-gradient approximation"
收藏资源简介：
The AiiDA archives of the high-throughput calculations presented in the paper "Exploring Cesium-Tellurium Phase Space via High-Throughput Density-Functional Theory Calculations". "calc_mp_Cs-Te.aiida" contains the calculations of the structures originating from the Materials Project database. "calc_oqmd_Cs-Te.aiida" contains the calculations of the structures originating from the open quantum materials database. "calc_mp_Cs-Te_manipulated.aiida" contains the calculations of the structures derived from chemically similar structures originating from the Materials Project database. "calc_oqmd_Cs-Te_manipulated.aiida" contains the calculations of the structures derived from chemically similar structures originating from the open quantum materials database. "calc_Cs5Te3_experimental.aiida" contains the calculations of the additional experimental structure added to the dataset.
