Dihydroxyl ammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) is a newly explosive material attracting researchers, but the sensitive orientation is out of research in theory. First-principles calculated phonons and electrons are attempted to find the sensitive orientation of TKX-50 and of its derivatives. To discuss the sensitive degree of electrons, the bandgap and effective mass are calculated from electron density states. The phonons are calculated from dynamic matrix to discuss the sensitively vibrational orientation of bonds, revealing the optically sensitive directions in [1 0 0] and [0 1 0]. Also, the mechanical properties are listed from elastic constants to show the resistances to deformation corresponding to the sensitivity under impact.

5,5'-双四唑-1,1'-二醇盐二羟基铵（TKX-50）是一种新兴的爆炸性材料，吸引了研究人员，但敏感的方向在理论上尚不明确。试图用第一性原理计算声子和电子来找到TKX-50及其衍生物的敏感方向。为了讨论电子的敏感度，从电子密度状态计算带隙和有效质量。从动态矩阵计算声子，以讨论键的敏感振动方向，从而揭示[1 0 0]和[0 1 0]中的光学敏感方向。另外，从弹性常数中列出了机械性能，以显示对应于冲击敏感性的抗变形性。