colabfit/stable_and_metastable_phases_in_sputtered_CuInS2

该数据集包含了关于在溅射CuInS2（铜铟硫化物）薄膜中形成的稳定和亚稳相的理论和实验研究。通过从头计算获得了各种CuInS2多型和相关化合物的形成能、X射线衍射模式和拉曼光谱。识别了多个低能量CuInS2结构，并展示了它们的XRD/Raman模式，这些模式包含许多重叠特征，可能导致识别错误，除非适当组合和分析技术。这些结果通过与不同成分和不同温度处理的CuInS2薄膜的实验XRD/Raman光谱进行验证，揭示了多种CuInS2多型和次相的形成。数据集包含用于推导讨论趋势的结构和VASP输出文件。

This dataset contains the theoretical and experimental study of stable and metastable phases forming in sputtered CuInS2 (copper indium disulfide) thin films. Ab initio calculations were performed to obtain formation energies, X-ray diffraction patterns, and Raman spectra of various CuInS2 polytypes and related compounds. Multiple low-energy CuInS2 structures were identified, and their XRD/Raman patterns were shown to contain many overlapping features, which could lead to misidentification if the techniques are not properly combined and analyzed. The results were verified against experimental XRD/Raman spectra measured on a series of CuInS2 films with different compositions and treated at different temperatures, revealing the formation of several CuInS2 polymorphs and secondary phases. The dataset includes structures and VASP output files used to derive the discussed trends.