Atomic scale simulations of hydrous vacancies in forsterite (NERC Grant NE/M000044/1)

These data files represent simulations of hydrated cation vacancies in the mantle mineral forsterite (Mg2SiO4) undertaken using the CASTEP atomic scale simulation code (http://www.castep.org/). Results from these simulations allow the structure relative stability of different defect configurations to be compared. Three types of cation vacancies are considered (M1, M2 and Si) each decorated by hydrogen in order to charge balance the system. For M1 and M2 this results in multiple configurations (with hydrogen bonded to different oxygen atoms around the vacant site). For Si there is only one configuration as all four oxygen atoms are bonded to hydrogen for the charge neutral defect. For each configuration input files detail the initial atomic structure of the defect along with simulation parameters. Output files record the progress of the simulation, the final atomic structure, the energy of this structure, and various predicted properties of the structure. Only ASCII output data is included as binary data created by CASTEP is not intended to be portable, and can easily be recreated using the ASCII files.本数据集包含利用CASTEP原子尺度模拟程序（http://www.castep.org/）开展的地幔矿物镁橄榄石（Mg₂SiO₄）中含水阳离子空位的模拟计算成果。上述模拟结果可用于对比不同缺陷构型的结构相对稳定性。本次研究共考虑三类阳离子空位（M1、M2与硅空位），每类空位均经氢原子修饰以实现体系电荷平衡。针对M1和M2型空位，由于氢原子可与空位周围不同的氧原子成键，因此存在多种缺陷构型；而硅空位仅存在一种构型：为实现电荷中性，其周围全部四个氧原子均需与氢原子成键。针对每一种缺陷构型，输入文件均详细记录了该缺陷的初始原子结构与模拟参数。输出文件则记录了模拟进程、最终原子结构、该结构的能量以及多种结构预测属性。由于CASTEP生成的二进制数据不具备可移植性，且可通过ASCII文件轻松复现，因此本数据集仅收录ASCII格式的输出数据。