向各位大神求MXene Ti3C2OHF的cif文件

守月之殇 · 发表于 Post on 2023-8-12 11:02:03

求MXene Ti3C2OHF的cif文件(如图)
请问哪位大神有这个结构啊？麻烦分享一下

GoldenBaby · 发表于 Post on 2023-8-13 18:29:13

All atoms in Ti3C2X are relaxed within a 3×3×1 super-cell based on the primitive cell of Ti3AlC2 until Hellmann–Feynman force convergence is achieved at 0.01 eV Å-1 with a 3×3×1 Γ-centered k-mesh.

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