ATOMIC_POSITIONS {crystal} Fe 0.0000000000000000 0.0000000000000000 0.0000000000000000 Fe ...
ATOMIC_POSITIONS (crystal) !if calculation=band or nscf these positions will be ignored H 0....
C. T. Campbell, Crystal structures must include atomic positions, part 2: What format should we use?, Surface Science 604 (19-20) (2010) 1543. doi:10.1016/j.susc.2010.06.014. URL http://dx.doi.org/10.1016/j.susc.2010.06.014
By combining the two powerful methods, HREM and computerized image processing, we have determined atomic coordinates (in projection) of metal atoms in a thin inorganic crystal, to an accuracy of 0.1 . This high accuracy is mainly due to the noise reduction achieved through averaging over many ...
Crystal and magnetic structures of layer transition metal phosphate hydrates Locality: synthetic Sample: T = 21.4 K Note: atomic positions from ICSD 来自 Semantic Scholar 喜欢 0 阅读量: 3 作者:SG Carling,P Day,D Visser 年份: 1995 收藏 引用 批量引用 报错 分享 ...
This leads to a substantially larger band gap. The difference is understood in terms of the crystal structure, in particular, the longer O-O distances connecting the WO4 tetrahedra.关键词: materials science crystal structure density functional method distance electronic structure energy gap lithium ...
Crystal structure of polyxoymethylene (9/5) helical model analyzed at À150 C on the basis of WAXD data measured with synchrotron X-ray beam of 0.3282 A˚ wavelength (Figure 1(a)). Figure 3. Fourier map (Fo) and difference Fourier (Fo–Fc) of polyoxymethylene crystal ((9/5) ...
C. T. Campbell, Crystal structures must include atomic positions, part 2: What format should we use?, Surface Science 604 (19-20) (2010) 1543. doi:10.1016/j.susc.2010.06.014. URL http://dx.doi.org/10.1016/j.susc.2010.06.014
C. T. Campbell, Crystal structures must include atomic positions, part 2: What format should we use?, Surface Science 604 (19-20) (2010) 1543. doi:10.1016/j.susc.2010.06.014. URL http://dx.doi.org/10.1016/j.susc.2010.06.014
比如这里你也可以设置ibrav=0，然后指定crystal lattice vector，或者还可以把你的结构当作三斜的，指定a...