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collect_vasp_candidates_PdTiH_all_sites.db (8.88 MB)
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collect_vasp_candidates_PdNbH_all_sites.db (7.71 MB)
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Data for paper "High-throughput screening of complex hydrides PdMH on CO2 reduction"
dataset
posted on 2023-12-04, 14:29 authored by Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs VeggeTejs Vegge, Hansen, Heine A.This dataset supplements the publication "High-throughput screening of complex hydrides PdMH on CO2 reduction" by Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge and Heine Anton Hansen.The dataset consists of an ASE database of DFT PdTiH and PdNbH for all sites .
