'Topas .str file generated by ISODISTORT 'Remember to add the appropriate peak shape line when passing this into an input file str 'P121/n1 space_group 14 'transformPp c,b,-a-c;0,0,0 a 7.52000 b 7.52000 c 7.52000 al 90.00000 be 90.00000 ga 90.00000 scale @ 0.00001 '{{{mode definitions prm !a1 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[W:a:dsp] T1u(a) prm !a2 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[W:a:dsp] T1u(b) prm !a3 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M3-(a;b;0)[W:a:dsp] T1u(a) prm !a4 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M3-(a;b;0)[W:a:dsp] T1u(b) prm !a5 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M5-(0,a;b,0;0,0)[W:a:dsp] T1u(a) prm !a6 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M5-(0,a;b,0;0,0)[W:a:dsp] T1u(b) prm !a7 0.00000 min -4.00 max 4.00 'Pm-3m[1/2,1/2,1/2]R4+(a,0,b)[O:d:dsp] Eu(a) prm !a8 0.00000 min -4.00 max 4.00 'Pm-3m[1/2,1/2,1/2]R4+(a,0,b)[O:d:dsp] Eu(b) prm !a9 0.00000 min -4.00 max 4.00 'Pm-3m[1/2,1/2,1/2]R5+(a,0,b)[O:d:dsp] Eu(a) prm !a10 0.00000 min -4.00 max 4.00 'Pm-3m[1/2,1/2,1/2]R5+(a,0,b)[O:d:dsp] Eu(b) prm !a11 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5+(0,0;a,b;0,0)[O:d:dsp] Eu(a) prm !a12 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5+(0,0;a,b;0,0)[O:d:dsp] Eu(b) prm !a13 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[O:d:dsp] A2u(a) prm !a14 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[O:d:dsp] A2u(b) prm !a15 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[O:d:dsp] Eu(a) prm !a16 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,a;0,0;b,0)[O:d:dsp] Eu(b) prm !a17 0.00000 min -4.00 max 4.00 'Pm-3m[1/2,1/2,0]M1+(0;0;a)[O:d:dsp] A2u(a) prm !a18 0.00000 min -4.00 max 4.00 'Pm-3m[1/2,1/2,0]M2+(0;0;a)[O:d:dsp] A2u(a) prm !a19 0.00000 min -4.00 max 4.00 'Pm-3m[1/2,1/2,0]M3+(0;0;a)[O:d:dsp] Eu(a) prm !a20 0.00000 min -4.00 max 4.00 'Pm-3m[1/2,1/2,0]M4+(0;0;a)[O:d:dsp] Eu(a) prm !a21 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M3-(a;b;0)[O:d:dsp] A2u(a) prm !a22 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M3-(a;b;0)[O:d:dsp] A2u(b) prm !a23 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M5-(0,a;b,0;0,0)[O:d:dsp] Eu(a) prm !a24 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M5-(0,a;b,0;0,0)[O:d:dsp] Eu(b) '}}} '{{{mode-amplitude to delta transformation prm W_1_dx = - 0.04702*a3 - 0.04702*a6;: 0.00000 prm W_1_dy = - 0.04702*a1 - 0.04702*a2;: 0.00000 prm W_1_dz = + 0.04702*a4 + 0.04702*a5;: 0.00000 prm W_2_dx = + 0.04702*a3 - 0.04702*a6;: 0.00000 prm W_2_dy = + 0.04702*a1 - 0.04702*a2;: 0.00000 prm W_2_dz = + 0.04702*a4 - 0.04702*a5;: 0.00000 prm O_1_dx = + 0.03324*a8 - 0.03324*a10 + 0.04702*a11;: 0.00000 prm O_1_dy = - 0.04702*a13 - 0.04702*a14;: 0.00000 prm O_1_dz = + 0.03324*a7 + 0.03324*a9 + 0.04702*a12;: 0.00000 prm O_2_dx = - 0.03324*a8 + 0.03324*a10 + 0.04702*a11;: 0.00000 prm O_2_dy = + 0.04702*a13 - 0.04702*a14;: 0.00000 prm O_2_dz = - 0.03324*a7 - 0.03324*a9 + 0.04702*a12;: 0.00000 prm O_3_dx = - 0.03324*a17 + 0.03324*a18 - 0.04702*a21;: 0.00000 prm O_3_dy = - 0.03324*a8 - 0.03324*a10 + 0.04702*a15;: 0.00000 prm O_3_dz = - 0.03324*a19 + 0.03324*a20 + 0.04702*a23;: 0.00000 prm O_4_dx = - 0.03324*a17 + 0.03324*a18 + 0.04702*a21;: 0.00000 prm O_4_dy = + 0.03324*a8 + 0.03324*a10 + 0.04702*a15;: 0.00000 prm O_4_dz = - 0.03324*a19 + 0.03324*a20 - 0.04702*a23;: 0.00000 prm O_5_dx = - 0.03324*a19 - 0.03324*a20 - 0.04702*a24;: 0.00000 prm O_5_dy = + 0.03324*a7 - 0.03324*a9 + 0.04702*a16;: 0.00000 prm O_5_dz = + 0.03324*a17 + 0.03324*a18 + 0.04702*a22;: 0.00000 prm O_6_dx = + 0.03324*a19 + 0.03324*a20 - 0.04702*a24;: 0.00000 prm O_6_dy = - 0.03324*a7 + 0.03324*a9 + 0.04702*a16;: 0.00000 prm O_6_dz = - 0.03324*a17 - 0.03324*a18 + 0.04702*a22;: 0.00000 '}}} '{{{distorted parameters prm W_1_x = 1/4 + W_1_dx;: 0.25000 prm W_1_y = 0 + W_1_dy;: 0.00000 prm W_1_z = 3/4 + W_1_dz;: 0.75000 prm W_2_x = 1/4 + W_2_dx;: 0.25000 prm W_2_y = 0 + W_2_dy;: 0.00000 prm W_2_z = 1/4 + W_2_dz;: 0.25000 prm O_1_x = 1/4 + O_1_dx;: 0.25000 prm O_1_y = 3/4 + O_1_dy;: 0.75000 prm O_1_z = 3/4 + O_1_dz;: 0.75000 prm O_2_x = 1/4 + O_2_dx;: 0.25000 prm O_2_y = 3/4 + O_2_dy;: 0.75000 prm O_2_z = 1/4 + O_2_dz;: 0.25000 prm O_3_x = 0 + O_3_dx;: 0.00000 prm O_3_y = 0 + O_3_dy;: 0.00000 prm O_3_z = 3/4 + O_3_dz;: 0.75000 prm O_4_x = 0 + O_4_dx;: 0.00000 prm O_4_y = 1/2 + O_4_dy;: 0.50000 prm O_4_z = 3/4 + O_4_dz;: 0.75000 prm O_5_x = 1/4 + O_5_dx;: 0.25000 prm O_5_y = 0 + O_5_dy;: 0.00000 prm O_5_z = 0 + O_5_dz;: 0.00000 prm O_6_x = 1/4 + O_6_dx;: 0.25000 prm O_6_y = 0 + O_6_dy;: 0.00000 prm O_6_z = 1/2 + O_6_dz;: 0.50000 prm !W_1_occ = 1;: 1.00000 prm !W_2_occ = 1;: 1.00000 prm !O_1_occ = 1;: 1.00000 prm !O_2_occ = 1;: 1.00000 prm !O_3_occ = 1;: 1.00000 prm !O_4_occ = 1;: 1.00000 prm !O_5_occ = 1;: 1.00000 prm !O_6_occ = 1;: 1.00000 '}}} '{{{mode-dependent sites site W_1 num_posns 0 x = W_1_x;:0 y = W_1_y;:0 z = W_1_z;:0 occ W = W_1_occ;:0 beq 0.0 site W_2 num_posns 0 x = W_2_x;:0 y = W_2_y;:0 z = W_2_z;:0 occ W = W_2_occ;:0 beq 0.0 site O_1 num_posns 0 x = O_1_x;:0 y = O_1_y;:0 z = O_1_z;:0 occ O = O_1_occ;:0 beq 0.0 site O_2 num_posns 0 x = O_2_x;:0 y = O_2_y;:0 z = O_2_z;:0 occ O = O_2_occ;:0 beq 0.0 site O_3 num_posns 0 x = O_3_x;:0 y = O_3_y;:0 z = O_3_z;:0 occ O = O_3_occ;:0 beq 0.0 site O_4 num_posns 0 x = O_4_x;:0 y = O_4_y;:0 z = O_4_z;:0 occ O = O_4_occ;:0 beq 0.0 site O_5 num_posns 0 x = O_5_x;:0 y = O_5_y;:0 z = O_5_z;:0 occ O = O_5_occ;:0 beq 0.0 site O_6 num_posns 0 x = O_6_x;:0 y = O_6_y;:0 z = O_6_z;:0 occ O = O_6_occ;:0 beq 0.0 site origin num_posns 0 x 0.00000 y 0.00000 z 0.00000 occ D 0 '}}} '{{{difference restraints for interconnected rigid bodies '}}}