Data underlying the survey on Elasticity of hcp Fe-H alloy.

To share the metadata regarding on elasticity of hcp-Fe alloys, we have uploaded all the XDATCAR files produced in our calculations. Elastic constants of FeH0.25 (0, 2000, 3000, 4000, 5000 and 6000 K), FeH0.0625 (6000 K), FeH0.125 (6000 K) and FeH0.375 (6000 K) at 360 GPa and FeH0.25 (5500 K ) at 330 GPa were calculated by using ab initio molecular dynamics. Migration properties were calculated using Climbing-Image Nudged Elastic Band (CINEB) method.

为共享六方密堆积铁（hcp-Fe）合金的弹性相关元数据，我们上传了本次计算生成的全部XDATCAR文件。通过从头算分子动力学方法，计算得到360 GPa下FeH0.25（0、2000、3000、4000、5000及6000 K）、FeH0.0625（6000 K）、FeH0.125（6000 K）与FeH0.375（6000 K），以及330 GPa下FeH0.25（5500 K）的弹性常数。迁移特性采用爬坡图像nudged弹性带（Climbing-Image Nudged Elastic Band, CINEB）方法计算获得。