Data for "Exploring Cesium-Tellurium phase space via high-throughput calculations beyond the generalized-gradient approximation"
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下载链接：
https://zenodo.org/record/5779128
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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.
创建时间：
2021-12-20
