Cu2P2O7 RMC and GSAS data

Data for paper entitled "Phase transition and negative thermal expansion in copper pyrophosphate Cu2P2O7 studied by neutron total scattering and the reverse Monte Carlo method". The zip archive contains three folders PDF: This contains a folder for each temperature. Inside each folder the original neutron scattering data for each bank, the MATLAB program files to convert scattering data to PDFs using the method described in the text, and the output files including the merged scattering data deconvolved from the resolution function and the resultant PDF. REITVELD: The GSAS II files for each temperature. Each file contains all the experimental data. RMC: This contains a folder for each temperature. Inside each folder are 10 resultant configurations and a folder containing the input files for use with RMCprofile.本数据集对应题为《焦磷酸铜Cu₂P₂O₇的相变与负热膨胀——基于中子全散射与反向蒙特卡洛方法的研究》的论文。该压缩归档包含三个文件夹： PDF：该文件夹下按温度设立多个子文件夹。每个温度子文件夹内存储有各探测器组的原始中子散射数据、用于按照文中所述方法将散射数据转换为对分布函数（PDF，Pair Distribution Function）的MATLAB程序文件，以及两类输出文件：经分辨率函数反卷积得到的合并散射数据，与最终生成的对分布函数。 REITVELD：该文件夹包含各温度对应的GSAS II格式文件，每份文件包含全部实验数据。 RMC（反向蒙特卡洛，Reverse Monte Carlo）：该文件夹下按温度设立多个子文件夹。每个温度子文件夹内包含10组最终构型，以及一个用于存放RMCProfile程序输入文件的子文件夹。