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Phase transitions and superconductivity in ternary hydride Li 2 SiH …
WebMar 1, 2024 · In combination with density-functional theory (DFT) [21], we employed CRYSTREE program to conduct structural search for CeN x (x = 1–2, 4–8) at ambient and high pressures. The population size for each step is set to 30. The maximum step is 50. The first generation was generated randomly. 60% of structures in subsequent generations … WebOct 28, 2024 · We used a machine-learning-based crystal structure predictor package CRYSTREE [14, 15] to predict the stable structures of Ce–Be–H and Ce–B–H systems at pressures of 0, 50, 100, 150, 200, 250 and 300 GPa.The results are verified by using the evolutionary crystal structure prediction method USPEX [16–18].The electronic structure … Under YOURPATH/crystree and YOURPATH/crystree/crystree_templates, we can find several executable programs and script templates: 1. Commands:1. initStructs #Generate inital structures2. readCars #Read calculation results3. mlpp #Using machine learning to generate structures for next generation4. … See more Miriam Peña-Alvarez*, Bin Li, Liam C. Kelsall, Jack Binns, Philip Dalladay-Simpson, Andreas Hermann, Ross T. Howie, and Eugene Gregoryanz*, Synthesis of Superconducting Cobalt Trihydride, J. Phys. … See more pop chip crisps