chapter_9_-_magnetic_refinements
Table of Contents
Chapter 9 Magnetic Refinements
The LaMnO3 data used in this example are part of one of John's on-line tutorials. You can access it here.
There's also a more complex example (of the type discussed in Chapter 8) of using a Genetic Algorithm (GA) to solve a magnetic structure. That tutorial is liked here
The data and INP files listed below are available to download here as a single zip file.
Chapter 9.5.1 single phase Shubnikov INP file
r_wp 3.91938655 r_exp 27.2885202 r_p 2.97161966 iters 100000 chi2_convergence_criteria 0.001 xdd maglamno3.xy x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 9.96776118` -0.00168610998` 0.0176616178` -0.0239293532` -0.00419594746` -0.0178903044` lam ymin_on_ymax 0.0001 la 1.0 lo 1.54 lh 0.5 neutron_data LP_Factor( 90) '-------------------------------------------------------------- 'Information on nuclear + magnetic structure '-------------------------------------------------------------- str phase_name "LaMnO3" mag_space_group 62.448 r_bragg 0.289311571 a lpa 5.747293` b lpb 7.693035` c lpc 5.536693` site La x @ 0.04911` y 0.25 z @ 0.49217` occ La 1 beq bval 1.00845` site Mn x 0 y 0 z 0 occ Mn 1 beq bval 1.00845` mlx @ 0.67342` mly @ 0.02500` mlz @ 0.00013` MM_CrystalAxis_Display( 3.87034`, 0.19233`, 0.00072`) site O1 x @ 0.48792` y 0.25 z @ 0.57470` occ O 1 beq bval 1.00845` site O2 x @ 0.30668` y @ 0.03846` z @ 0.22619` occ O 1 beq bval 1.00845` scale @ 0.0100387974` CS_L(@, 49.82149`) view_structure Out_CIF_STR("maglamno3_riet_01.cif")
Chapter 9.5.2 separate magnetic phase INP file
r_wp 3.91869133 r_exp 27.3034578 r_p 2.96896958 r_wp_dash 11.2903671 r_p_dash 11.4447624 r_exp_dash 78.6655634 weighted_Durbin_Watson 2.00024294 gof 0.143523629 iters 100 chi2_convergence_criteria 0.001 xdd maglamno3.xy x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 9.96793087` 0.00469201683` 0.0138150093` -0.0201485718` -0.00555988863` -0.0153350506` lam ymin_on_ymax 0.0001 la 1.0 lo 1.54 lh 0.5 neutron_data LP_Factor( 90) str phase_name "LaMnO3_nuclear" a lpa_nuc 5.747294` b lpb_nuc 7.693034` c lpc_nuc 5.536694` al 90 be 90 ga 90 volume 244.800` space_group Pnma site La x 0.04906782 y 0.25 z 0.4921989 occ La 1 beq bval1 1.00974` site Mn x 0 y 0 z 0 occ Mn 1 beq bval1 1.00974` site O1 x 0.4878688 y 0.25 z 0.5747411 occ O 1 beq bval1 1.00974` site O2 x 0.3067016 y 0.03846129 z 0.2262538 occ O 1 beq bval1 1.00974` scale scale_nuclear 0.0100330659` r_bragg 0.304680478 CS_L(@, 49.96625`) Phase_Density_g_on_cm3( 6.56189`) str phase_name "LaMnO3_magnetic" mag_space_group 62.448 mag_only_for_mag_sites a =lpa_nuc;:5.747294` b =lpb_nuc;:7.693034` c =lpc_nuc;:5.536694` site Mn x 0 y 0 z 0 occ Mn 1 beq bval1 1.00974` mlx @ 0.67446` mly @ 0.02342` mlz @ -0.00007` MM_CrystalAxis_Display( 3.87632`, 0.18017`,-0.00041`) scale =scale_nuclear;:0.0100330659` r_bragg 0.199685481 CS_L(@, 49.40491`)
Chapter 9.5.3 symmetry mode refinement INP file
r_wp 3.92008282 r_exp 27.3134117 r_p 2.97112112 r_wp_dash 11.291498 r_p_dash 11.4468757 r_exp_dash 78.6741881 weighted_Durbin_Watson 1.99875173 gof 0.143522269 do_errors no_LIMIT_warnings iters 100000 chi2_convergence_criteria 0.001 xdd maglamno3.xy x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 9.96739959`_0.0112192856 -0.00237826942`_0.0180569307 0.0172693824`_0.0138472764 -0.0238634071`_0.0130471747 -0.00429665843`_0.0112868198 -0.0178939106`_0.0115561428 lam ymin_on_ymax 0.0001 la 1.0 lo 1.54 lh 0.5 neutron_data LP_Factor( 90) str phase_name "LaMnO3_magnetic" mag_space_group 62.448 'Pn'ma' a 5.74730 b 7.69290 c 5.53670 al 90.00000 be 90.00000 ga 90.00000 scale @ 0.0100372179`_3.549e-005 '{{{mode definitions prm !a1 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1+(a)[La:c:dsp] A'_1(a) prm !a2 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1+(a)[La:c:dsp] A'_2(a) prm !a3 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1+(a)[O1:c:dsp] A'_1(a) prm !a4 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1+(a)[O1:c:dsp] A'_2(a) prm !a5 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM1+(a)[O2:d:dsp] A_1(a) prm !a6 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM1+(a)[O2:d:dsp] A_2(a) prm !a7 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM1+(a)[O2:d:dsp] A_3(a) prm mm1 7.74131`_0.01969 min -8.00 max 8.00 'Pnma[0,0,0]mGM4+(a)[Mn:a:mag]Ag_1(a) prm mm2 0.38675`_0.43106 min -8.00 max 8.00 'Pnma[0,0,0]mGM4+(a)[Mn:a:mag]Ag_2(a) prm mm3 0.00285`_25.73847 min -8.00 max 8.00 'Pnma[0,0,0]mGM4+(a)[Mn:a:mag]Ag_3(a) '}}} '{{{mode-amplitude to delta transformation prm La_1_dx = + 0.08700*a1;: 0.00000 prm La_1_dz = + 0.09031*a2;: 0.00000 prm O1_1_dx = + 0.08700*a3;: 0.00000 prm O1_1_dz = + 0.09031*a4;: 0.00000 prm O2_1_dx = + 0.06152*a5;: 0.00000 prm O2_1_dy = + 0.04596*a6;: 0.00000 prm O2_1_dz = + 0.06386*a7;: 0.00000 prm Mn_1_dmlx = + 0.08700*mm1;: 0.67349`_0.00171 prm Mn_1_dmly = + 0.06499*mm2;: 0.02513`_0.02801 prm Mn_1_dmlz = + 0.09031*mm3;: 0.00026`_2.32444 '}}} '{{{distorted parameters prm La_1_x = 0.04907 + La_1_dx;: 0.04907 prm !La_1_y = 1/4;: 0.25000 prm La_1_z = 0.49220 + La_1_dz;: 0.49220 prm !Mn_1_x = 0;: 0.00000 prm !Mn_1_y = 0;: 0.00000 prm !Mn_1_z = 0;: 0.00000 prm O1_1_x = 0.48787 + O1_1_dx;: 0.48787 prm !O1_1_y = 1/4;: 0.25000 prm O1_1_z = 0.57474 + O1_1_dz;: 0.57474 prm O2_1_x = 0.30670 + O2_1_dx;: 0.30670 prm O2_1_y = 0.03846 + O2_1_dy;: 0.03846 prm O2_1_z = 0.22625 + O2_1_dz;: 0.22625 prm Mn_1_mlx = 0 + Mn_1_dmlx;: 0.67349`_0.00171 prm Mn_1_mly = 0 + Mn_1_dmly;: 0.02513`_0.02801 prm Mn_1_mlz = 0 + Mn_1_dmlz;: 0.00026`_2.32444 prm !La_1_occ = 1;: 1.00000 prm !Mn_1_occ = 1;: 1.00000 prm !O1_1_occ = 1;: 1.00000 prm !O2_1_occ = 1;: 1.00000 '}}} 'mode-dependent atoms site La_1 x = La_1_x; y = La_1_y; z = La_1_z; occ La = La_1_occ; beq bval1 1.00760`_0.01465 site Mn_1 x = Mn_1_x; y = Mn_1_y; z = Mn_1_z; occ Mn = Mn_1_occ; beq bval1 1.00760`_0.01465 mlx = Mn_1_mlx; mly = Mn_1_mly; mlz = Mn_1_mlz; MM_CrystalAxis_Display( 3.87077`_0.00984, 0.19336`_0.21551, 0.00143`_12.86973) site O1_1 x = O1_1_x; y = O1_1_y; z = O1_1_z; occ O = O1_1_occ; beq bval1 1.00760`_0.01465 site O2_1 x = O2_1_x; y = O2_1_y; z = O2_1_z; occ O = O2_1_occ; beq bval1 1.00760`_0.01465 CS_L(@, 49.82248`_0.16781) C_matrix_normalized
Chapter 9.5.4 Symmetry modes - determining Shubnikov group INP file
'-------------------------------------------------------------- 'Magnetic refinement ISODISTORT approach 'Set up with magnetic structure in p1 to see if symmetry detection works '-------------------------------------------------------------- r_wp 3.92662785 r_exp 27.2910104 r_p 2.97759895 r_wp_dash 11.3112247 r_p_dash 11.4743888 r_exp_dash 78.6157391 weighted_Durbin_Watson 1.99252325 gof 0.1438799 '-------------------------------------------------------------- 'General information about refinement here 'Remove comments as required '-------------------------------------------------------------- iters 100000 chi2_convergence_criteria 0.001 continue_after_convergence 'do_errors '-------------------------------------------------------------- 'Information on datafile etc here 'Check that default weighting is appropriate for your data '-------------------------------------------------------------- xdd maglamno3.xy x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 bkg @ 9.96879341` 0.00151097208` 0.0197866316` -0.0268307917` -0.000191966979` -0.0189981211` lam ymin_on_ymax 0.0001 la 1.0 lo 1.54 lh 0.5 neutron_data LP_Factor( 90) 'Topas .str file generated by ISODISTORT 'Remember to add the appropriate peak shape line when passing this into an input file str 'BNS:1.1 P1 mag_space_group 1.1 '{{{mode definitions prm !a1 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1+(a)[La:c]A'_1(a) prm !a2 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1+(a)[La:c]A'_2(a) prm !a3 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM2+(a)[La:c]A''(a) prm !a4 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM3+(a)[La:c]A''(a) prm !a5 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM4+(a)[La:c]A'_1(a) prm !a6 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM4+(a)[La:c]A'_2(a) prm !a7 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1-(a)[La:c]A''(a) prm !a8 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM2-(a)[La:c]A'_1(a) prm !a9 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM2-(a)[La:c]A'_2(a) prm !a10 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM3-(a)[La:c]A'_1(a) prm !a11 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM3-(a)[La:c]A'_2(a) prm !a12 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM4-(a)[La:c]A''(a) prm !a13 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1-(a)[Mn:a]Au_1(a) prm !a14 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1-(a)[Mn:a]Au_2(a) prm !a15 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1-(a)[Mn:a]Au_3(a) prm !a16 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM2-(a)[Mn:a]Au_1(a) prm !a17 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM2-(a)[Mn:a]Au_2(a) prm !a18 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM2-(a)[Mn:a]Au_3(a) prm !a19 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM3-(a)[Mn:a]Au_1(a) prm !a20 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM3-(a)[Mn:a]Au_2(a) prm !a21 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM3-(a)[Mn:a]Au_3(a) prm !a22 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM4-(a)[Mn:a]Au_1(a) prm !a23 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM4-(a)[Mn:a]Au_2(a) prm !a24 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM4-(a)[Mn:a]Au_3(a) prm !a25 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1+(a)[O1:c]A'_1(a) prm !a26 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1+(a)[O1:c]A'_2(a) prm !a27 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM2+(a)[O1:c]A''(a) prm !a28 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM3+(a)[O1:c]A''(a) prm !a29 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM4+(a)[O1:c]A'_1(a) prm !a30 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM4+(a)[O1:c]A'_2(a) prm !a31 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM1-(a)[O1:c]A''(a) prm !a32 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM2-(a)[O1:c]A'_1(a) prm !a33 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM2-(a)[O1:c]A'_2(a) prm !a34 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM3-(a)[O1:c]A'_1(a) prm !a35 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM3-(a)[O1:c]A'_2(a) prm !a36 0.00000 min -2.00 max 2.00 'Pnma[0,0,0]GM4-(a)[O1:c]A''(a) prm !a37 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM1+(a)[O2:d]A_1(a) prm !a38 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM1+(a)[O2:d]A_2(a) prm !a39 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM1+(a)[O2:d]A_3(a) prm !a40 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM2+(a)[O2:d]A_1(a) prm !a41 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM2+(a)[O2:d]A_2(a) prm !a42 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM2+(a)[O2:d]A_3(a) prm !a43 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM3+(a)[O2:d]A_1(a) prm !a44 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM3+(a)[O2:d]A_2(a) prm !a45 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM3+(a)[O2:d]A_3(a) prm !a46 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM4+(a)[O2:d]A_1(a) prm !a47 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM4+(a)[O2:d]A_2(a) prm !a48 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM4+(a)[O2:d]A_3(a) prm !a49 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM1-(a)[O2:d]A_1(a) prm !a50 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM1-(a)[O2:d]A_2(a) prm !a51 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM1-(a)[O2:d]A_3(a) prm !a52 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM2-(a)[O2:d]A_1(a) prm !a53 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM2-(a)[O2:d]A_2(a) prm !a54 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM2-(a)[O2:d]A_3(a) prm !a55 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM3-(a)[O2:d]A_1(a) prm !a56 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM3-(a)[O2:d]A_2(a) prm !a57 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM3-(a)[O2:d]A_3(a) prm !a58 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM4-(a)[O2:d]A_1(a) prm !a59 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM4-(a)[O2:d]A_2(a) prm !a60 0.00000 min -2.83 max 2.83 'Pnma[0,0,0]GM4-(a)[O2:d]A_3(a) no_LIMIT_warnings prm m1 -0.12234` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM1+(a)[Mn:a]Ag_1(a) prm m2 0.02348` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM1+(a)[Mn:a]Ag_2(a) prm m3 1.93525` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM1+(a)[Mn:a]Ag_3(a) prm m4 0.08904` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM2+(a)[Mn:a]Ag_1(a) prm m5 -0.06189` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM2+(a)[Mn:a]Ag_2(a) prm m6 -0.64994` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM2+(a)[Mn:a]Ag_3(a) prm m7 -0.27857` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM3+(a)[Mn:a]Ag_1(a) prm m8 0.02419` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM3+(a)[Mn:a]Ag_2(a) prm m9 0.05751` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM3+(a)[Mn:a]Ag_3(a) prm m10 -7.50541` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM4+(a)[Mn:a]Ag_1(a) prm m11 -0.01403` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM4+(a)[Mn:a]Ag_2(a) prm m12 -0.31751` min -8.00 max 8.00 val_on_continue = Rand(-0.1,0.1); 'Pnma[0,0,0]mGM4+(a)[Mn:a]Ag_3(a) '}}} '{{{mode-amplitude to delta transformation prm La_1_dx = + 0.09031*a2 + 0.09031*a6 + 0.09031*a9 + 0.09031*a11;: 0.00000 prm La_1_dy = - 0.08700*a1 - 0.08700*a5 - 0.08700*a8 - 0.08700*a10;: -0.00000 prm La_1_dz = - 0.06499*a3 - 0.06499*a4 - 0.06499*a7 - 0.06499*a12;: -0.00000 prm La_2_dx = - 0.09031*a2 + 0.09031*a6 + 0.09031*a9 - 0.09031*a11;: 0.00000 prm La_2_dy = - 0.08700*a1 + 0.08700*a5 + 0.08700*a8 - 0.08700*a10;: 0.00000 prm La_2_dz = - 0.06499*a3 + 0.06499*a4 + 0.06499*a7 - 0.06499*a12;: 0.00000 prm La_3_dx = - 0.09031*a2 - 0.09031*a6 + 0.09031*a9 + 0.09031*a11;: 0.00000 prm La_3_dy = + 0.08700*a1 + 0.08700*a5 - 0.08700*a8 - 0.08700*a10;: 0.00000 prm La_3_dz = + 0.06499*a3 + 0.06499*a4 - 0.06499*a7 - 0.06499*a12;: 0.00000 prm La_4_dx = + 0.09031*a2 - 0.09031*a6 + 0.09031*a9 - 0.09031*a11;: 0.00000 prm La_4_dy = + 0.08700*a1 - 0.08700*a5 + 0.08700*a8 - 0.08700*a10;: 0.00000 prm La_4_dz = + 0.06499*a3 - 0.06499*a4 + 0.06499*a7 - 0.06499*a12;: 0.00000 prm Mn_1_dx = + 0.09031*a15 + 0.09031*a18 + 0.09031*a21 + 0.09031*a24;: 0.00000 prm Mn_1_dy = - 0.08700*a13 - 0.08700*a16 - 0.08700*a19 - 0.08700*a22;: -0.00000 prm Mn_1_dz = - 0.06499*a14 - 0.06499*a17 - 0.06499*a20 - 0.06499*a23;: -0.00000 prm Mn_2_dx = - 0.09031*a15 + 0.09031*a18 - 0.09031*a21 + 0.09031*a24;: 0.00000 prm Mn_2_dy = - 0.08700*a13 + 0.08700*a16 - 0.08700*a19 + 0.08700*a22;: 0.00000 prm Mn_2_dz = + 0.06499*a14 - 0.06499*a17 + 0.06499*a20 - 0.06499*a23;: 0.00000 prm Mn_3_dx = - 0.09031*a15 + 0.09031*a18 + 0.09031*a21 - 0.09031*a24;: 0.00000 prm Mn_3_dy = + 0.08700*a13 - 0.08700*a16 - 0.08700*a19 + 0.08700*a22;: 0.00000 prm Mn_3_dz = - 0.06499*a14 + 0.06499*a17 + 0.06499*a20 - 0.06499*a23;: 0.00000 prm Mn_4_dx = + 0.09031*a15 + 0.09031*a18 - 0.09031*a21 - 0.09031*a24;: 0.00000 prm Mn_4_dy = + 0.08700*a13 + 0.08700*a16 - 0.08700*a19 - 0.08700*a22;: 0.00000 prm Mn_4_dz = + 0.06499*a14 + 0.06499*a17 - 0.06499*a20 - 0.06499*a23;: 0.00000 prm O1_1_dx = + 0.09031*a26 + 0.09031*a30 + 0.09031*a33 + 0.09031*a35;: 0.00000 prm O1_1_dy = - 0.08700*a25 - 0.08700*a29 - 0.08700*a32 - 0.08700*a34;: -0.00000 prm O1_1_dz = - 0.06499*a27 - 0.06499*a28 - 0.06499*a31 - 0.06499*a36;: -0.00000 prm O1_2_dx = - 0.09031*a26 + 0.09031*a30 + 0.09031*a33 - 0.09031*a35;: 0.00000 prm O1_2_dy = - 0.08700*a25 + 0.08700*a29 + 0.08700*a32 - 0.08700*a34;: 0.00000 prm O1_2_dz = - 0.06499*a27 + 0.06499*a28 + 0.06499*a31 - 0.06499*a36;: 0.00000 prm O1_3_dx = - 0.09031*a26 - 0.09031*a30 + 0.09031*a33 + 0.09031*a35;: 0.00000 prm O1_3_dy = + 0.08700*a25 + 0.08700*a29 - 0.08700*a32 - 0.08700*a34;: 0.00000 prm O1_3_dz = + 0.06499*a27 + 0.06499*a28 - 0.06499*a31 - 0.06499*a36;: 0.00000 prm O1_4_dx = + 0.09031*a26 - 0.09031*a30 + 0.09031*a33 - 0.09031*a35;: 0.00000 prm O1_4_dy = + 0.08700*a25 - 0.08700*a29 + 0.08700*a32 - 0.08700*a34;: 0.00000 prm O1_4_dz = + 0.06499*a27 - 0.06499*a28 + 0.06499*a31 - 0.06499*a36;: 0.00000 prm O2_1_dx = + 0.06386*a39 + 0.06386*a42 + 0.06386*a45 + 0.06386*a48 + 0.06386*a51 + 0.06386*a54 + 0.06386*a57 + 0.06386*a60;: 0.00000 prm O2_1_dy = - 0.06152*a37 - 0.06152*a40 - 0.06152*a43 - 0.06152*a46 - 0.06152*a49 - 0.06152*a52 - 0.06152*a55 - 0.06152*a58;: -0.00000 prm O2_1_dz = - 0.04596*a38 - 0.04596*a41 - 0.04596*a44 - 0.04596*a47 - 0.04596*a50 - 0.04596*a53 - 0.04596*a56 - 0.04596*a59;: -0.00000 prm O2_2_dx = - 0.06386*a39 + 0.06386*a42 - 0.06386*a45 + 0.06386*a48 - 0.06386*a51 + 0.06386*a54 - 0.06386*a57 + 0.06386*a60;: 0.00000 prm O2_2_dy = - 0.06152*a37 + 0.06152*a40 - 0.06152*a43 + 0.06152*a46 - 0.06152*a49 + 0.06152*a52 - 0.06152*a55 + 0.06152*a58;: 0.00000 prm O2_2_dz = + 0.04596*a38 - 0.04596*a41 + 0.04596*a44 - 0.04596*a47 + 0.04596*a50 - 0.04596*a53 + 0.04596*a56 - 0.04596*a59;: 0.00000 prm O2_3_dx = - 0.06386*a39 + 0.06386*a42 + 0.06386*a45 - 0.06386*a48 - 0.06386*a51 + 0.06386*a54 + 0.06386*a57 - 0.06386*a60;: 0.00000 prm O2_3_dy = + 0.06152*a37 - 0.06152*a40 - 0.06152*a43 + 0.06152*a46 + 0.06152*a49 - 0.06152*a52 - 0.06152*a55 + 0.06152*a58;: 0.00000 prm O2_3_dz = - 0.04596*a38 + 0.04596*a41 + 0.04596*a44 - 0.04596*a47 - 0.04596*a50 + 0.04596*a53 + 0.04596*a56 - 0.04596*a59;: 0.00000 prm O2_4_dx = + 0.06386*a39 + 0.06386*a42 - 0.06386*a45 - 0.06386*a48 + 0.06386*a51 + 0.06386*a54 - 0.06386*a57 - 0.06386*a60;: 0.00000 prm O2_4_dy = + 0.06152*a37 + 0.06152*a40 - 0.06152*a43 - 0.06152*a46 + 0.06152*a49 + 0.06152*a52 - 0.06152*a55 - 0.06152*a58;: 0.00000 prm O2_4_dz = + 0.04596*a38 + 0.04596*a41 - 0.04596*a44 - 0.04596*a47 + 0.04596*a50 + 0.04596*a53 - 0.04596*a56 - 0.04596*a59;: 0.00000 prm O2_5_dx = - 0.06386*a39 - 0.06386*a42 - 0.06386*a45 - 0.06386*a48 + 0.06386*a51 + 0.06386*a54 + 0.06386*a57 + 0.06386*a60;: 0.00000 prm O2_5_dy = + 0.06152*a37 + 0.06152*a40 + 0.06152*a43 + 0.06152*a46 - 0.06152*a49 - 0.06152*a52 - 0.06152*a55 - 0.06152*a58;: 0.00000 prm O2_5_dz = + 0.04596*a38 + 0.04596*a41 + 0.04596*a44 + 0.04596*a47 - 0.04596*a50 - 0.04596*a53 - 0.04596*a56 - 0.04596*a59;: 0.00000 prm O2_6_dx = + 0.06386*a39 - 0.06386*a42 + 0.06386*a45 - 0.06386*a48 - 0.06386*a51 + 0.06386*a54 - 0.06386*a57 + 0.06386*a60;: 0.00000 prm O2_6_dy = + 0.06152*a37 - 0.06152*a40 + 0.06152*a43 - 0.06152*a46 - 0.06152*a49 + 0.06152*a52 - 0.06152*a55 + 0.06152*a58;: 0.00000 prm O2_6_dz = - 0.04596*a38 + 0.04596*a41 - 0.04596*a44 + 0.04596*a47 + 0.04596*a50 - 0.04596*a53 + 0.04596*a56 - 0.04596*a59;: 0.00000 prm O2_7_dx = + 0.06386*a39 - 0.06386*a42 - 0.06386*a45 + 0.06386*a48 - 0.06386*a51 + 0.06386*a54 + 0.06386*a57 - 0.06386*a60;: 0.00000 prm O2_7_dy = - 0.06152*a37 + 0.06152*a40 + 0.06152*a43 - 0.06152*a46 + 0.06152*a49 - 0.06152*a52 - 0.06152*a55 + 0.06152*a58;: 0.00000 prm O2_7_dz = + 0.04596*a38 - 0.04596*a41 - 0.04596*a44 + 0.04596*a47 - 0.04596*a50 + 0.04596*a53 + 0.04596*a56 - 0.04596*a59;: 0.00000 prm O2_8_dx = - 0.06386*a39 - 0.06386*a42 + 0.06386*a45 + 0.06386*a48 + 0.06386*a51 + 0.06386*a54 - 0.06386*a57 - 0.06386*a60;: 0.00000 prm O2_8_dy = - 0.06152*a37 - 0.06152*a40 + 0.06152*a43 + 0.06152*a46 + 0.06152*a49 + 0.06152*a52 - 0.06152*a55 - 0.06152*a58;: 0.00000 prm O2_8_dz = - 0.04596*a38 - 0.04596*a41 + 0.04596*a44 + 0.04596*a47 + 0.04596*a50 + 0.04596*a53 - 0.04596*a56 - 0.04596*a59;: 0.00000 prm Mn_1_dmlx = + 0.09031*m3 + 0.09031*m6 + 0.09031*m9 + 0.09031*m12;: 0.09260` prm Mn_1_dmly = - 0.08700*m1 - 0.08700*m4 - 0.08700*m7 - 0.08700*m10;: 0.68010` prm Mn_1_dmlz = - 0.06499*m2 - 0.06499*m5 - 0.06499*m8 - 0.06499*m11;: 0.00184` prm Mn_2_dmlx = - 0.09031*m3 + 0.09031*m6 - 0.09031*m9 + 0.09031*m12;: -0.26734` prm Mn_2_dmly = - 0.08700*m1 + 0.08700*m4 - 0.08700*m7 + 0.08700*m10;: -0.61035` prm Mn_2_dmlz = + 0.06499*m2 - 0.06499*m5 + 0.06499*m8 - 0.06499*m11;: 0.00803` prm Mn_3_dmlx = - 0.09031*m3 + 0.09031*m6 + 0.09031*m9 - 0.09031*m12;: -0.19960` prm Mn_3_dmly = + 0.08700*m1 - 0.08700*m4 - 0.08700*m7 + 0.08700*m10;: -0.64713` prm Mn_3_dmlz = - 0.06499*m2 + 0.06499*m5 + 0.06499*m8 - 0.06499*m11;: -0.00306` prm Mn_4_dmlx = + 0.09031*m3 + 0.09031*m6 - 0.09031*m9 - 0.09031*m12;: 0.13956` prm Mn_4_dmly = + 0.08700*m1 + 0.08700*m4 - 0.08700*m7 - 0.08700*m10;: 0.67431` prm Mn_4_dmlz = + 0.06499*m2 + 0.06499*m5 - 0.06499*m8 - 0.06499*m11;: -0.00316` '}}} '{{{distorted parameters prm La_1_x = 0.49220 + La_1_dx;: 0.49220 prm La_1_y = -0.04907 + La_1_dy;: -0.04907 prm La_1_z = 3/4 + La_1_dz;: 0.75000 prm La_2_x = 0.00780 + La_2_dx;: 0.00780 prm La_2_y = 0.45093 + La_2_dy;: 0.45093 prm La_2_z = 3/4 + La_2_dz;: 0.75000 prm La_3_x = 0.50780 + La_3_dx;: 0.50780 prm La_3_y = 0.04907 + La_3_dy;: 0.04907 prm La_3_z = 1/4 + La_3_dz;: 0.25000 prm La_4_x = -0.00780 + La_4_dx;: -0.00780 prm La_4_y = 0.54907 + La_4_dy;: 0.54907 prm La_4_z = 1/4 + La_4_dz;: 0.25000 prm Mn_1_x = 0 + Mn_1_dx;: 0.00000 prm Mn_1_y = 0 + Mn_1_dy;: -0.00000 prm Mn_1_z = 0 + Mn_1_dz;: -0.00000 prm Mn_2_x = 1/2 + Mn_2_dx;: 0.50000 prm Mn_2_y = 1/2 + Mn_2_dy;: 0.50000 prm Mn_2_z = 1/2 + Mn_2_dz;: 0.50000 prm Mn_3_x = 0 + Mn_3_dx;: 0.00000 prm Mn_3_y = 0 + Mn_3_dy;: 0.00000 prm Mn_3_z = 1/2 + Mn_3_dz;: 0.50000 prm Mn_4_x = 1/2 + Mn_4_dx;: 0.50000 prm Mn_4_y = 1/2 + Mn_4_dy;: 0.50000 prm Mn_4_z = 0 + Mn_4_dz;: 0.00000 prm O1_1_x = 0.57474 + O1_1_dx;: 0.57474 prm O1_1_y = 0.51213 + O1_1_dy;: 0.51213 prm O1_1_z = 3/4 + O1_1_dz;: 0.75000 prm O1_2_x = 0.92526 + O1_2_dx;: 0.92526 prm O1_2_y = 0.01213 + O1_2_dy;: 0.01213 prm O1_2_z = 3/4 + O1_2_dz;: 0.75000 prm O1_3_x = 0.42526 + O1_3_dx;: 0.42526 prm O1_3_y = 0.48787 + O1_3_dy;: 0.48787 prm O1_3_z = 1/4 + O1_3_dz;: 0.25000 prm O1_4_x = 0.07474 + O1_4_dx;: 0.07474 prm O1_4_y = -0.01213 + O1_4_dy;: -0.01213 prm O1_4_z = 1/4 + O1_4_dz;: 0.25000 prm O2_1_x = 0.22625 + O2_1_dx;: 0.22625 prm O2_1_y = 0.69330 + O2_1_dy;: 0.69330 prm O2_1_z = -0.03846 + O2_1_dz;: -0.03846 prm O2_2_x = 0.27375 + O2_2_dx;: 0.27375 prm O2_2_y = 0.19330 + O2_2_dy;: 0.19330 prm O2_2_z = 0.53846 + O2_2_dz;: 0.53846 prm O2_3_x = 0.77375 + O2_3_dx;: 0.77375 prm O2_3_y = 0.30670 + O2_3_dy;: 0.30670 prm O2_3_z = 0.46154 + O2_3_dz;: 0.46154 prm O2_4_x = 0.72625 + O2_4_dx;: 0.72625 prm O2_4_y = 0.80670 + O2_4_dy;: 0.80670 prm O2_4_z = 0.03846 + O2_4_dz;: 0.03846 prm O2_5_x = 0.77375 + O2_5_dx;: 0.77375 prm O2_5_y = 0.30670 + O2_5_dy;: 0.30670 prm O2_5_z = 0.03846 + O2_5_dz;: 0.03846 prm O2_6_x = 0.72625 + O2_6_dx;: 0.72625 prm O2_6_y = 0.80670 + O2_6_dy;: 0.80670 prm O2_6_z = 0.46154 + O2_6_dz;: 0.46154 prm O2_7_x = 0.22625 + O2_7_dx;: 0.22625 prm O2_7_y = 0.69330 + O2_7_dy;: 0.69330 prm O2_7_z = 0.53846 + O2_7_dz;: 0.53846 prm O2_8_x = 0.27375 + O2_8_dx;: 0.27375 prm O2_8_y = 0.19330 + O2_8_dy;: 0.19330 prm O2_8_z = -0.03846 + O2_8_dz;: -0.03846 prm Mn_1_mlx = 0 + Mn_1_dmlx;: 0.09260` prm Mn_1_mly = 0 + Mn_1_dmly;: 0.68010` prm Mn_1_mlz = 0 + Mn_1_dmlz;: 0.00184` prm Mn_2_mlx = 0 + Mn_2_dmlx;: -0.26734` prm Mn_2_mly = 0 + Mn_2_dmly;: -0.61035` prm Mn_2_mlz = 0 + Mn_2_dmlz;: 0.00803` prm Mn_3_mlx = 0 + Mn_3_dmlx;: -0.19960` prm Mn_3_mly = 0 + Mn_3_dmly;: -0.64713` prm Mn_3_mlz = 0 + Mn_3_dmlz;: -0.00306` prm Mn_4_mlx = 0 + Mn_4_dmlx;: 0.13956` prm Mn_4_mly = 0 + Mn_4_dmly;: 0.67431` prm Mn_4_mlz = 0 + Mn_4_dmlz;: -0.00316` prm !La_1_occ = 1;: 1.00000 prm !La_2_occ = 1;: 1.00000 prm !La_3_occ = 1;: 1.00000 prm !La_4_occ = 1;: 1.00000 prm !Mn_1_occ = 1;: 1.00000 prm !Mn_2_occ = 1;: 1.00000 prm !Mn_3_occ = 1;: 1.00000 prm !Mn_4_occ = 1;: 1.00000 prm !O1_1_occ = 1;: 1.00000 prm !O1_2_occ = 1;: 1.00000 prm !O1_3_occ = 1;: 1.00000 prm !O1_4_occ = 1;: 1.00000 prm !O2_1_occ = 1;: 1.00000 prm !O2_2_occ = 1;: 1.00000 prm !O2_3_occ = 1;: 1.00000 prm !O2_4_occ = 1;: 1.00000 prm !O2_5_occ = 1;: 1.00000 prm !O2_6_occ = 1;: 1.00000 prm !O2_7_occ = 1;: 1.00000 prm !O2_8_occ = 1;: 1.00000 '}}} a 5.53670 b 5.74730 c 7.69290 al 90.00000 be 90.00000 ga 90.00000 'mode-dependent atoms site La_1 x = La_1_x; y = La_1_y; z = La_1_z; occ La = La_1_occ; beq bval 1.00960` site La_2 x = La_2_x; y = La_2_y; z = La_2_z; occ La = La_2_occ; beq bval 1.00960` site La_3 x = La_3_x; y = La_3_y; z = La_3_z; occ La = La_3_occ; beq bval 1.00960` site La_4 x = La_4_x; y = La_4_y; z = La_4_z; occ La = La_4_occ; beq bval 1.00960` site Mn_1 x = Mn_1_x; y = Mn_1_y; z = Mn_1_z; occ Mn = Mn_1_occ; beq bval 1.00960` mlx = Mn_1_mlx; mly = Mn_1_mly; mlz = Mn_1_mlz; MM_CrystalAxis_Display( 0.51268`, 3.90876`, 0.01412`) site Mn_2 x = Mn_2_x; y = Mn_2_y; z = Mn_2_z; occ Mn = Mn_2_occ; beq bval 1.00960` mlx = Mn_2_mlx; mly = Mn_2_mly; mlz = Mn_2_mlz; MM_CrystalAxis_Display( -1.48016`,-3.50784`, 0.06178`) site Mn_3 x = Mn_3_x; y = Mn_3_y; z = Mn_3_z; occ Mn = Mn_3_occ; beq bval 1.00960` mlx = Mn_3_mlx; mly = Mn_3_mly; mlz = Mn_3_mlz; MM_CrystalAxis_Display( -1.10513`,-3.71923`,-0.02358`) site Mn_4 x = Mn_4_x; y = Mn_4_y; z = Mn_4_z; occ Mn = Mn_4_occ; beq bval 1.00960` mlx = Mn_4_mlx; mly = Mn_4_mly; mlz = Mn_4_mlz; MM_CrystalAxis_Display( 0.77268`, 3.87546`,-0.02428`) site O1_1 x = O1_1_x; y = O1_1_y; z = O1_1_z; occ O = O1_1_occ; beq bval 1.00960` site O1_2 x = O1_2_x; y = O1_2_y; z = O1_2_z; occ O = O1_2_occ; beq bval 1.00960` site O1_3 x = O1_3_x; y = O1_3_y; z = O1_3_z; occ O = O1_3_occ; beq bval 1.00960` site O1_4 x = O1_4_x; y = O1_4_y; z = O1_4_z; occ O = O1_4_occ; beq bval 1.00960` site O2_1 x = O2_1_x; y = O2_1_y; z = O2_1_z; occ O = O2_1_occ; beq bval 1.00960` site O2_2 x = O2_2_x; y = O2_2_y; z = O2_2_z; occ O = O2_2_occ; beq bval 1.00960` site O2_3 x = O2_3_x; y = O2_3_y; z = O2_3_z; occ O = O2_3_occ; beq bval 1.00960` site O2_4 x = O2_4_x; y = O2_4_y; z = O2_4_z; occ O = O2_4_occ; beq bval 1.00960` site O2_5 x = O2_5_x; y = O2_5_y; z = O2_5_z; occ O = O2_5_occ; beq bval 1.00960` site O2_6 x = O2_6_x; y = O2_6_y; z = O2_6_z; occ O = O2_6_occ; beq bval 1.00960` site O2_7 x = O2_7_x; y = O2_7_y; z = O2_7_z; occ O = O2_7_occ; beq bval 1.00960` site O2_8 x = O2_8_x; y = O2_8_y; z = O2_8_z; occ O = O2_8_occ; beq bval 1.00960` scale @ 0.010032366` r_bragg 0.323551795 CS_L(@, 49.80833`) Phase_Density_g_on_cm3( 6.56199)
chapter_9_-_magnetic_refinements.txt · Last modified: 2022/11/03 15:08 by 127.0.0.1