Simulated Oxygen K-edges of carbonate glass at high pressures

Simulated X-ray Raman Scattering (XRS) data from MD simulations as described in the manuscript \"sp2 to sp3 transition in carbonate glass: Implications for primordial carbon storage in the deep Earth\" published in the journal Communications Earth and Environment. Code, principles and assumptions used in the simulations are described in detail in the Method session of the manuscript.本数据集为发表于《通讯地球与环境》（Communications Earth and Environment）期刊的论文《碳酸盐玻璃中sp²到sp³键转变：对地球深部原始碳储存的启示》中所述的分子动力学（Molecular Dynamics, MD）模拟所生成的X射线拉曼散射（X-ray Raman Scattering, XRS）模拟数据。本次模拟所使用的代码、原理与假设已在该论文的方法部分中得到详细阐述。