Reciprocal Space Imaging of Ionic Correlations in Intercalation Compounds

These files contain data sets used in the 3D ΔPDF analysis of Na0.45V2O5, reported in “Reciprocal Space Imaging of Ionic Correlations in Intercalation Compounds” by Krogstad et al. that is being published in Nature Materials. For further information, contact Ray Osborn ([e-mail]). The files stored here are NeXus files (extension .nxs). These are HDF5 files that conform to the NeXus format (http://www.nexusformat.org). These may be opened in any generic HDF5 viewer, but it is easiest to use NeXpy (http://nexpy.github.io/nexpy/), an open-source application, which enables the plotting of arbitrary slices of multidimensional data. Once each file has been opened, using a standard Open File dialog, it appears in a tree view, using which each data set can be selected and plotted using a double-click. The plotting axes can be switched and limits set using the tabs below the plotting window. The files in the top-level directory contain external links to the S(Q), ΔPDF, and, in some cases, total PDF results at each temperature. For example, the 30K data is stored in 'na04v2o5_30K.nxs'. Within the file there are three data groups and a group containing sample information. Path: /entry/data - 3D S(Q) Path: /entry/dpdf - 3D ΔPDF Path: /entry/tpdf - 3D Total PDF (at 30K, 150K, and 275K only) Path: /entry/sample - crystallographic information (lattice parameters, angles, symmetry) The data groups contain external links to files stored in a subdirectory, e.g., na04v2o5_30K.nxs references files in the 30K/ subdirectory. Therefore, to view data at a particular temperature, please download the subdirectory as well. The files will still open in NeXpy without the linked files, but the data cannot be plotted.

本仓库存储的数据集用于Na₀.₄₅V₂O₅的三维差分对分布函数（ΔPDF）分析，相关研究成果来自Krogstad等人撰写的论文《插层化合物中离子关联的倒易空间成像》，该论文即将发表于《自然·材料》（Nature Materials）。如需进一步咨询，请联系Ray Osborn（邮箱：[e-mail]）。

本仓库存储的文件均为NeXus格式文件（文件扩展名：.nxs），此类文件为符合NeXus规范的HDF5文件（格式规范详见：http://www.nexusformat.org）。可通过任意通用HDF5查看器打开此类文件，推荐使用开源应用NeXpy（http://nexpy.github.io/nexpy/），该工具支持对多维数据的任意切片进行绘图可视化。通过标准打开文件对话框加载目标文件后，文件内容将以树形视图展示，双击对应数据集即可选择并绘制其数据曲线；可通过绘图窗口下方的标签页切换绘图坐标轴，并调整坐标轴显示范围。

根目录下的文件包含各温度下S(Q)、ΔPDF以及部分工况下的总PDF结果的外部链接。例如，30K温度下的数据集存储于'na04v2o5_30K.nxs'文件中。每个文件内包含三个数据组与一个样本信息组，各路径对应的内容如下：
- 路径/entry/data：三维结构因子S(Q)
- 路径/entry/dpdf：三维差分对分布函数（ΔPDF）
- 路径/entry/tpdf：三维总对分布函数（仅包含30K、150K与275K工况下的数据）
- 路径/entry/sample：晶体学信息（包含晶格参数、晶胞角度与空间群对称性）

各数据组均包含指向子目录中存储文件的外部链接，例如na04v2o5_30K.nxs会引用30K/子目录下的相关文件。因此，若需查看特定温度下的数据集，请同时下载对应的温度子目录。即使未下载关联文件，仍可在NeXpy中打开该文件，但无法绘制对应的数据图像。