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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

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)

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