Polyanion sodium cathode materials dataset

We have created a database that includes structures optimized to the lowest energy (ground-state structures), ab initio molecular dynamics simulations trajectories sampled at 1000K, and structures sampled from ML-driven molecular dynamics simulation at 1000K using active learning algorithms. This is sampled for four sodium ion polyanionic cathode materials NaTMPO4(olivine) ,NaTMPO4(maricite), Na2TMSiO4 and Na2.56TM1.72(SO4)3 , along with various structures incorporating doping of transition metal ions (TM). We consider four different transition metal ions (Fe, Mn, Co, Ni). The dataset consist of 113,703 structures.For each sampled structure, we record its crystal composition, total energy, atom-wise force vectors, atom-wise magnetic moments derived from Mulliken analysis, and atomic charges obtained through Bader analysis. Our polyanionic Sodium ion battery database serves as a valuable addition to existing datasets, enabling the exploration of phase space while providing insights into the dynamic behavior of the materials.For the sampling density functional theory (DFT) calculation were performed using the Vienna Ab initio simulation package (VASP) version 6.4. The Perdew-Burke-Ernzerhof (PBE) functional with Hubbard-U corrections were applied was utilized for all calculations. The U-values are similar to the ones used for materials project (Fe: 5.3eV, Mn: 3.9eV, Co: 3.32eV, Ni: 6.2eV). For all calculations, an energy cutoff of 520eV was applied, with a smearing width of 0.01eV and convergence criteria set to 1e-5eV for energy and 0.03eV/Å for forces. All calculations were performed with spin polarization. The k-points employed for the four materials were fixed, with NaTMPO4(olivine) and NaTMPO4(maricite) utilizing [3,4,6] gamma points, Na2TMSiO4 employing [3,4,4] gamma points and Na2.56TM1.72(SO4)3 utilizing [2,3,4] gamma points. When constructing supercells, the gamma point in the direction of cell enlargement was halved.All molecular dynamics (MD) simulations are conducted using the Langevin thermostat with a friction constant of 0.003. The temperature is maintained at 1000K to facilitate diffusion events, and a time step of 1fs as employed throughout the simulations. All simulations are executed within the canonical (NVT) ensemble and a sample frequency was set to 1fs.The dataset is presented in XYZ format. The dataset is divided into single transition metal ions structures and multiple transition metal ion structures. This division is provided for each of the four cathode materials: NaTMPO4(olivine) ,NaTMPO4(maricite), Na2TMSiO4 and Na2.56TM1.72(SO4)3 . For example, Na2.56TM1.72(SO4)3 structures are split into single transition metal ion types Na2M2SO4_alluadite_single.xyz and multiple transition metal ion types Na2M2SO4_alluadite_multiple.xyz. The combined dataset, consisting of 113,703 structures, is available in Combined.xyz.To extract structural compositions and physical properties, the ase.io.read function from ASE version 3.23.0 is used. An example of how to extract data and plot the physical properties is provided in https://github.com/dtu-energy/cathode-generation-workflow/tree/main/extract_data/read_data.py and https://github.com/dtu-energy/cathode-generation-workflow/tree/main/extract_data/utils.py contains two functions, one used to attached Bader charges to an ASE atom object an another to combine multiple XYZ data files.To cite the data please use the doi https://doi.org/10.11583/DTU.27202446

本研究构建了一个数据库，其中包含针对最低能量（基态结构）进行优化的结构，以及以1000K为采样点的从头算分子动力学模拟轨迹。此外，该数据库还收录了通过主动学习算法在1000K下由机器学习驱动的分子动力学模拟所得的结构。数据库针对四种钠离子多阴离子正极材料进行了采样，包括NaTMPO4（橄榄石）、NaTMPO4（菱镁矿）、Na2TMSiO4以及Na2.56TM1.72(SO4)3，并涵盖了掺杂过渡金属离子（TM）的各种结构。本研究考虑了四种不同的过渡金属离子（Fe、Mn、Co、Ni）。该数据集共计包含113,703个结构。对于每个采样的结构，我们记录了其晶体组成、总能量、基于Mulliken分析的原子力矢量、基于原子磁矩的原子磁矩以及通过Bader分析获得的原子电荷。本多阴离子钠离子电池数据库作为现有数据集的有益补充，能够在探索相空间的同时，对材料的动态行为提供深刻见解。采样密度泛函理论（DFT）计算采用维也纳从头算模拟包（VASP）6.4版本进行，所有计算均采用Perdew-Burke-Ernzerhof（PBE）泛函及Hubbard-U修正。U值与材料项目所使用的一致（Fe：5.3eV，Mn：3.9eV，Co：3.32eV，Ni：6.2eV）。所有计算均设定能量截止值为520eV，宽度为0.01eV，能量收敛标准为1e-5eV，力收敛标准为0.03eV/Å，且均采用自旋极化计算。针对四种材料，k点采用固定方式，NaTMPO4（橄榄石）和NaTMPO4（菱镁矿）使用[3,4,6]伽马点，Na2TMSiO4使用[3,4,4]伽马点，Na2.56TM1.72(SO4)3使用[2,3,4]伽马点。在构建超胞时，扩大单元方向的伽马点被减半。所有分子动力学（MD）模拟均采用Langevin热浴，摩擦常数为0.003，温度维持在1000K以促进扩散事件，模拟时间步长为1fs。所有模拟均在经典系综（NVT）下执行，采样频率设为1fs。数据集以XYZ格式呈现，并根据四种正极材料（NaTMPO4（橄榄石）、NaTMPO4（菱镁矿）、Na2TMSiO4和Na2.56TM1.72(SO4)3）分别分为单过渡金属离子结构和多过渡金属离子结构。例如，Na2.56TM1.72(SO4)3结构被分为Na2M2SO4_alluadite_single.xyz（单过渡金属离子类型）和Na2M2SO4_alluadite_multiple.xyz（多过渡金属离子类型）。包含113,703个结构的综合数据集可在Combined.xyz中获取。为提取结构组成和物理性质，使用了ASE版本3.23.0中的ase.io.read函数。数据提取和物理性质绘图示例可在https://github.com/dtu-energy/cathode-generation-workflow/tree/main/extract_data/read_data.py和https://github.com/dtu-energy/cathode-generation-workflow/tree/main/extract_data/utils.py中找到，其中包含两个函数，一个用于将Bader电荷附加到ASE原子对象上，另一个用于合并多个XYZ数据文件。如需引用数据，请使用doi https://doi.org/10.11583/DTU.27202446。

搜集汇总

背景与挑战

背景概述

该数据集是一个聚阴离子钠正极材料数据库，包含113,703个结构，覆盖四种钠离子电池正极材料及其过渡金属离子（Fe、Mn、Co、Ni）掺杂变体。数据集提供了基态结构、分子动力学模拟轨迹以及详细的物理性质（如能量、力、磁矩和电荷），旨在支持材料相空间探索和动态行为研究，数据以XYZ格式组织并附有提取和分析示例。