Closed qzhu2017 closed 4 years ago
@sayred1 I looked into the problem again. So the reason why the diff file from on-line validation set generates different PXRD intensity is because they take into account of anisotropic displacement.
47 loop_ 48 _atom_site_label 49 _atom_site_fract_x 50 _atom_site_fract_y 51 _atom_site_fract_z 52 _atom_site_U_iso_or_equiv 53 Pb 0.22046 0.25000 0.14651 ? 54 O 0.00000 0.00000 0.25000 0.01165 55 F 0.50000 0.00000 0.25000 0.02115 56 Cl 0.22270 0.25000 0.50000 0.02216 57 loop_ 58 _atom_site_aniso_label 59 _atom_site_aniso_U_11 60 _atom_site_aniso_U_22 61 _atom_site_aniso_U_33 62 _atom_site_aniso_U_12 63 _atom_site_aniso_U_13 64 _atom_site_aniso_U_23 65 Pb 1.47629 1.32923 1.24297 0.05810 0.12724 0.12735
https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_aniso_label.html
@sayred1 I looked into the problem again. So the reason why the diff file from on-line validation set generates different PXRD intensity is because they take into account of anisotropic displacement.
https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_aniso_label.html