chapter_8_-_symmetry_mode_refinements
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chapter_8_-_symmetry_mode_refinements [2018/11/22 14:03] – johnsoevans | chapter_8_-_symmetry_mode_refinements [2022/11/03 15:08] (current) – external edit 127.0.0.1 | ||
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+ | ====== Chapter 8 Symmetry Mode Refinements ====== | ||
+ | |||
+ | |||
+ | The WO3 examples in this chapter and the data sets shown are given in various on line tutorials on John's webpages: | ||
+ | |||
+ | [[http:// | ||
+ | |||
+ | [[http:// | ||
+ | |||
+ | [[http:// | ||
+ | |||
+ | [[http:// | ||
+ | |||
+ | [[http:// | ||
+ | |||
+ | ===== Chapter 8.5 Mg(H2O)6RbBr3 symmetry mode refinement ===== | ||
+ | |||
+ | The data and cif files are linked in the single .zip file [[http:// | ||
+ | |||
+ | The INP file is: | ||
+ | |||
+ | <code topas> | ||
+ | r_exp 3.66048948 r_exp_dash | ||
+ | iters 1000 | ||
+ | continue_after_convergence | ||
+ | xdd " | ||
+ | r_exp | ||
+ | range 1 | ||
+ | ' | ||
+ | bkg @ 349.66695` -169.568495` | ||
+ | start_X | ||
+ | One_on_X(@, | ||
+ | Zero_Error(@, | ||
+ | LP_Factor( 27.3) | ||
+ | Rp 217.5 | ||
+ | Rs 217.5 | ||
+ | axial_conv | ||
+ | filament_length | ||
+ | sample_length | ||
+ | receiving_slit_length | ||
+ | secondary_soller_angle @ 2.73398` | ||
+ | axial_n_beta | ||
+ | Slit_Width( 0.1) | ||
+ | lam | ||
+ | ymin_on_ymax | ||
+ | la 1 lo 1.540596 lh 0.401844 | ||
+ | str | ||
+ | CS_L(@, 802.58213`) | ||
+ | CS_G(@, 818.88438`) | ||
+ | Strain_G(@, | ||
+ | r_bragg | ||
+ | phase_name Structure | ||
+ | MVW( 1781.925, 1311.261`, 96.228`) | ||
+ | scale @ 8.50799312e-05` | ||
+ | Phase_LAC_1_on_cm( 163.20756`) | ||
+ | Phase_Density_g_on_cm3( 2.25657`) | ||
+ | |||
+ | space_group C12/c1 | ||
+ | a @ 9.641327` | ||
+ | b @ 9.865327` | ||
+ | c @ 13.786095` | ||
+ | be @ 90.08790` | ||
+ | |||
+ | |||
+ | ' | ||
+ | prm a1 -0.03398` min -2.00 max 2.00 ' | ||
+ | prm a2 | ||
+ | prm a3 -0.18402` min -2.00 max 2.00 ' | ||
+ | prm a4 | ||
+ | prm a5 | ||
+ | prm a6 | ||
+ | prm a7 | ||
+ | prm a8 | ||
+ | prm a9 | ||
+ | prm a10 -1.61762` min -2.83 max 2.83 ' | ||
+ | prm a11 0.07180` min -2.83 max 2.83 ' | ||
+ | prm a12 0.17458` min -2.83 max 2.83 ' | ||
+ | prm a13 0.33838` min -2.00 max 2.00 ' | ||
+ | ' | ||
+ | ' | ||
+ | prm Br_1_dx = +0.03601*a2 + 0.03601*a3;: | ||
+ | prm Br_1_dy = -0.03601*a2 + 0.03601*a3;: | ||
+ | prm Br_1_dz = -0.03601*a1;: | ||
+ | prm Rb_1_dy = +0.07203*a4;: | ||
+ | prm O_1_dx | ||
+ | prm O_1_dy | ||
+ | prm O_1_dz | ||
+ | prm O_2_dx | ||
+ | prm O_2_dy | ||
+ | prm O_2_dz | ||
+ | prm O_3_dx | ||
+ | prm O_3_dy | ||
+ | prm O_3_dz | ||
+ | ' | ||
+ | ' | ||
+ | prm !Mg_1_x = 0;: 0.00000 | ||
+ | prm !Mg_1_y = 1/2;: 0.50000 | ||
+ | prm !Mg_1_z = 0;: 0.00000 | ||
+ | prm Br_1_x = 3/4 + Br_1_dx;: | ||
+ | prm Br_1_y = 1/4 + Br_1_dy;: | ||
+ | prm Br_1_z = 3/4 + Br_1_dz;: | ||
+ | prm !Br_2_x = 0;: 0.00000 | ||
+ | prm !Br_2_y = 0;: 0.00000 | ||
+ | prm !Br_2_z = 0;: 0.00000 | ||
+ | prm !Rb_1_x = 0;: 0.00000 | ||
+ | prm Rb_1_y = 0 + Rb_1_dy;: | ||
+ | prm !Rb_1_z = 1/4;: 0.25000 | ||
+ | prm O_1_x = 0.35500 + O_1_dx;: | ||
+ | prm O_1_y = 0.14500 + O_1_dy;: | ||
+ | prm O_1_z = 0 + O_1_dz;: | ||
+ | prm O_2_x = 0.35500 + O_2_dx;: | ||
+ | prm O_2_y = 0.14500 + O_2_dy;: | ||
+ | prm O_2_z = 1/2 + O_2_dz;: | ||
+ | prm O_3_x = 1/2 + O_3_dx;: | ||
+ | prm O_3_y = 0 + O_3_dy;: -0.01723` | ||
+ | prm O_3_z = 0.85500 + O_3_dz;: | ||
+ | ' | ||
+ | ' | ||
+ | site Mg_1 x = Mg_1_x; y = Mg_1_y; z = Mg_1_z; occ Mg 1 beq bm 2.19023` | ||
+ | site Rb_1 x = Rb_1_x; y = Rb_1_y; z = Rb_1_z; occ Rb 1 beq =bm; | ||
+ | site Br_1 x = Br_1_x; y = Br_1_y; z = Br_1_z; occ Br 1 beq bbr 1.67475` | ||
+ | site Br_2 x = Br_2_x; y = Br_2_y; z = Br_2_z; occ Br 1 beq =bbr; | ||
+ | site O_1 x = O_1_x; | ||
+ | site O_2 x = O_2_x; | ||
+ | site O_3 x = O_3_x; | ||
+ | '}}} | ||
+ | |||
+ | view_structure | ||
+ | |||
+ | Out_CIF_STR(RbBrMgBr2_6H2O_295K_DM.cif) | ||
+ | | ||
+ | Create_2Th_Ip_file(RbBrMgBr2_6H2O_295K_DM.pks) | ||
+ | |||
+ | xdd_out RbBrMgBr2_6H2O_295K_DM.prf load out_record out_fmt out_eqn | ||
+ | { | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | " | ||
+ | } | ||
+ | |||
+ | |||
+ | str | ||
+ | Strain_G(, | ||
+ | r_bragg | ||
+ | phase_name Structure | ||
+ | MVW( 661.487, 327.428, 3.772`) | ||
+ | scale @ 3.59815094e-05` | ||
+ | space_group Fm-3m | ||
+ | Phase_LAC_1_on_cm( 323.72600) | ||
+ | Phase_Density_g_on_cm3( 3.35472) | ||
+ | Cubic( | ||
+ | site Rb1 num_posns | ||
+ | site Br1 num_posns | ||
+ | |||
+ | Create_2Th_Ip_file(RbBr_295K_DM.pks) | ||
+ | </ | ||
+ | |||
+ | |||
chapter_8_-_symmetry_mode_refinements.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1