Data sets for the Journal of Non-Crystalline Solids X: Article entitled "Pressure induced structural transformations in amorphous MgSiO_3 and CaSiO_3"

Data sets used to prepare Figures 1-14 in the Journal of Non-Crystalline Solids X article entitled "Pressure induced structural transformations in amorphous MgSiO_3 and CaSiO_3." The files are labelled according to the figure numbers. The data sets were created using the methodology described in the manuscript. Each of the plots was drawn using QtGrace (https://sourceforge.net/projects/qtgrace/). The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve. The units for each axis are identified on the plots.

Figure 1 shows the pressure-volume EOS at room temperature for amorphous and crystalline (a) MgSiO_3 and (b) CaSiO_3.

Figure 2 shows the pressure dependence of the neutron total structure factor S_{N}(k) for amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 3 shows the pressure dependence of the neutron total pair-distribution function G_{N}(r) for amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 4 shows the pressure dependence of several D′_{N}(r) functions for amorphous MgSiO_3 measured using the D4c diffractometer.

Figure 5 shows the pressure dependence of the Si-O coordination number in amorphous (a) MgSiO_3 and (b) CaSiO_3, the Si-O bond length in amorphous (c) MgSiO_3 and (d) CaSiO_3, and (e) the fraction of n-fold (n = 4, 5, or 6) coordinated Si atoms in these materials.

Figure 6 shows the pressure dependence of the M-O (a) coordination number and (b) bond length for amorphous MgSiO_3 and CaSiO_3.

Figure 7 shows the S_{N}(k) or S_{X}(k) functions for (a) MgSiO_3 and (b) CaSiO_3 after recovery from a pressure of 8.2 or 17.5 GPa.

Figure 8 shows the G_{N}(r) or G_{X}(r) functions for (a) MgSiO_3 and (b) CaSiO_3 after recovery from a pressure of 8.2 or 17.5 GPa.

Figure 9 shows the pressure dependence of the Q^n speciation for fourfold coordinated Si atoms in amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 10 shows the pressure dependence in amorphous MgSiO_3 and CaSiO_3 of (a) the overall M-O coordination number and its contributions from M-BO and M-NBO connections, (b) the fractions of M-BO and M-NBO bonds, and (c) the associated M-BO and M-NBO bond distances.

Figure 11 shows the pressure dependence of the fraction of n-fold (n = 4, 5, 6, 7, 8, or 9) coordinated M atoms in amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 12 shows the pressure dependence of the O-Si-O, Si-O-Si, Si-O-M, O-M-O and M-O-M bond angle distributions (M = Mg or Ca) for amorphous MgSiO_3 (left hand column) and CaSiO_3 (right hand column).

Figure 13 shows the pressure dependence of the q-parameter distributions for n-fold (n = 4, 5, or 6) coordinated Si atoms in amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 14 shows the pressure dependence of the q-parameter distributions for the M atoms in amorphous MgSiO_3 (left hand column) and CaSiO_3 (right hand column).

本数据集用于《非晶态固体X》期刊中题为“非晶态MgSiO_3和CaSiO_3中压力诱导的结构转变”一文的图1至图14的制备。数据文件以图号命名。数据集的创建遵循了论文中描述的方法。每张图均采用QtGrace软件（https://sourceforge.net/projects/qtgrace/）绘制。QtGrace文件中对应绘制曲线的数据集可通过点击该曲线进行识别。每轴的单位已在图中标明。

图1展示了室温下非晶态和晶态MgSiO_3及CaSiO_3的压力-体积状态方程。

图2展示了非晶态MgSiO_3及CaSiO_3的中子总结构因子S_{N}(k)的压力依赖性。

图3展示了非晶态MgSiO_3及CaSiO_3的中子总对分布函数G_{N}(r)的压力依赖性。

图4展示了使用D4c衍射仪测量的非晶态MgSiO_3的D′_{N}(r)函数的压力依赖性。

图5展示了非晶态MgSiO_3及CaSiO_3中Si-O配位数、Si-O键长以及n次（n=4, 5或6）配位Si原子的比例的压力依赖性。

图6展示了非晶态MgSiO_3及CaSiO_3中M-O（a）配位数及其键长（b）的压力依赖性。

图7展示了从8.2或17.5 GPa压力恢复后的MgSiO_3及CaSiO_3的S_{N}(k)或S_{X}(k)函数。

图8展示了从8.2或17.5 GPa压力恢复后的MgSiO_3及CaSiO_3的G_{N}(r)或G_{X}(r)函数。

图9展示了非晶态MgSiO_3及CaSiO_3中四面体配位Si原子的Q^n物种的压力依赖性。

图10展示了非晶态MgSiO_3及CaSiO_3中总体M-O配位数及其由M-BO和M-NBO连接的贡献、M-BO和M-NBO键的比例以及相应的M-BO和M-NBO键距离的压力依赖性。

图11展示了非晶态MgSiO_3及CaSiO_3中n次（n=4, 5, 6, 7, 8或9）配位M原子的比例的压力依赖性。

图12展示了非晶态MgSiO_3（左侧列）和CaSiO_3（右侧列）中O-Si-O、Si-O-Si、Si-O-M、O-M-O和M-O-M键角分布的压力依赖性（M代表Mg或Ca）。

图13展示了非晶态MgSiO_3及CaSiO_3中n次（n=4, 5或6）配位Si原子的q参数分布的压力依赖性。

图14展示了非晶态MgSiO_3（左侧列）和CaSiO_3（右侧列）中M原子的q参数分布的压力依赖性。