crystal cell
5.The diffraction pattern and the single crystal CIF data for 5’-UMP Na2 were collected by powder and single crystal X-ray diffraction technique. The molecular structure and the crystal cell parameters were calculated by the Cerius2 software, and then the crystal habit of 5’-UMP Na2 were predicted by using the BFDH and AE models.
6.TATB crystal structure at high pressure is investigated by CASTEP in Material Studio, and the results show that (1) TATB crystal cell mainly changes on c-axis orientation, and the energetic band structure of crystal and TATB molecular structure change a little when the pressure changes from 0.1GPa to 10GPa.
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