'Topas .str file generated by ISODISPLACE str space_group P1c1 a 5.31744 b 5.31744 c 7.52000 al 90.00000 be 90.00000 ga 90.00000 'mode definitions prm !a1 0.00000 min -2.00 max 2.00 'Pm-3m[0,0,0]GM4-(a,a,b)[W:a]T1u(a) prm !a2 0.00000 min -2.00 max 2.00 'Pm-3m[0,0,0]GM4-(a,a,b)[W:a]T1u(b) prm !a3 0.00000 min -2.00 max 2.00 'Pm-3m[1/2,1/2,1/2]R4-(0,a,-a)[W:a]T1u(a) prm !a4 0.00000 min -2.00 max 2.00 'Pm-3m[0,1/2,0]X5-(0,0,a,0,0,0)[W:a]T1u(a) prm !a5 0.00000 min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M3-(a,0,0)[W:a]T1u(a) prm !a6 0.00000 min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M5-(0,0,a,0,0,0)[W:a]T1u(a) prm !a7 0.00000 min -2.83 max 2.83 'Pm-3m[0,0,0]GM4-(a,a,b)[O:d]A2u(a) prm !a8 0.00000 min -2.00 max 2.00 'Pm-3m[0,0,0]GM4-(a,a,b)[O:d]A2u(b) prm !a9 0.00000 min -2.83 max 2.83 'Pm-3m[0,0,0]GM4-(a,a,b)[O:d]Eu(a) prm !a10 0.00000 min -2.83 max 2.83 'Pm-3m[0,0,0]GM4-(a,a,b)[O:d]Eu(b) prm !a11 0.00000 min -2.83 max 2.83 'Pm-3m[0,0,0]GM5-(0,a,-a)[O:d]Eu(a) prm !a12 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R3+(0,a)[O:d]A2u(a) prm !a13 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R4+(a,b,b)[O:d]Eu(a) prm !a14 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R4+(a,b,b)[O:d]Eu(b) prm !a15 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R5+(0,a,-a)[O:d]Eu(a) prm !a16 0.00000 min -2.00 max 2.00 'Pm-3m[0,1/2,0]X5+(0,0,a,0,0,0)[O:d]Eu(a) prm !a17 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X4-(0,a,0)[O:d]Eu(a) prm !a18 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,0,a,0,0,0)[O:d]A2u(a) prm !a19 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X5-(0,0,a,0,0,0)[O:d]Eu(a) prm !a20 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M1+(a,0,0)[O:d]A2u(a) prm !a21 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M4+(a,0,0)[O:d]Eu(a) prm !a22 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M5+(a,a,0,0,a,-a)[O:d]Eu(a) prm !a23 0.00000 min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M3-(a,0,0)[O:d]A2u(a) prm !a24 0.00000 min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M5-(0,0,a,0,0,0)[O:d]Eu(a) prm !b1 0.00000 min -2.00 max 2.00 'Pm-3m[0,0,0]GM1+(a)[W:a]order(a) prm !b2 0.00000 min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M1+(a,0,0)[W:a]order(a) prm !b3 0.00000 min -3.46 max 3.46 'Pm-3m[0,0,0]GM1+(a)[O:d]order(a) prm !b4 0.00000 min -2.45 max 2.45 'Pm-3m[0,0,0]GM3+(a,0)[O:d]order(a) prm !b5 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,1/2]R4-(0,a,-a)[O:d]order(a) prm !b6 0.00000 min -2.83 max 2.83 'Pm-3m[0,1/2,0]X2+(0,a,0)[O:d]order(a) prm !b7 0.00000 min -2.00 max 2.00 'Pm-3m[1/2,1/2,0]M1+(a,0,0)[O:d]order(a) prm !b8 0.00000 min -2.83 max 2.83 'Pm-3m[1/2,1/2,0]M5-(0,0,a,0,0,0)[O:d]order(a) 'mode-amplitude to delta-coord/occ transformation prm W_1_dx = + 0.09403*a1 + 0.09403*a6;: 0.00000 prm W_1_dy = - 0.09403*a3 + 0.09403*a4;: 0.00000 prm W_1_dz = + 0.06649*a2 + 0.06649*a5;: 0.00000 prm W_2_dx = + 0.09403*a1 - 0.09403*a6;: 0.00000 prm W_2_dy = + 0.09403*a3 + 0.09403*a4;: 0.00000 prm W_2_dz = + 0.06649*a2 - 0.06649*a5;: 0.00000 prm O_1_dx = + 0.04702*a7 + 0.03324*a9 - 0.03324*a11 + 0.04702*a12 + 0.04702*a13 - 0.04702*a18 + 0.04702*a19 + 0.04702*a20 + 0.04702*a21;: 0.00000 prm O_1_dy = - 0.04702*a7 + 0.03324*a9 - 0.03324*a11 - 0.04702*a12 + 0.04702*a13 + 0.04702*a18 + 0.04702*a19 - 0.04702*a20 + 0.04702*a21;: 0.00000 prm O_1_dz = + 0.04702*a10 - 0.03324*a14 - 0.03324*a15 - 0.04702*a17 + 0.04702*a22;: 0.00000 prm O_2_dx = + 0.04702*a7 + 0.03324*a9 - 0.03324*a11 - 0.04702*a12 - 0.04702*a13 + 0.04702*a18 - 0.04702*a19 + 0.04702*a20 + 0.04702*a21;: 0.00000 prm O_2_dy = - 0.04702*a7 + 0.03324*a9 - 0.03324*a11 + 0.04702*a12 - 0.04702*a13 - 0.04702*a18 - 0.04702*a19 - 0.04702*a20 + 0.04702*a21;: 0.00000 prm O_2_dz = + 0.04702*a10 + 0.03324*a14 + 0.03324*a15 + 0.04702*a17 + 0.04702*a22;: 0.00000 prm O_3_dx = + 0.04702*a7 + 0.03324*a9 - 0.03324*a11 - 0.04702*a12 - 0.04702*a13 - 0.04702*a18 + 0.04702*a19 - 0.04702*a20 - 0.04702*a21;: 0.00000 prm O_3_dy = - 0.04702*a7 + 0.03324*a9 - 0.03324*a11 + 0.04702*a12 - 0.04702*a13 + 0.04702*a18 + 0.04702*a19 + 0.04702*a20 - 0.04702*a21;: 0.00000 prm O_3_dz = + 0.04702*a10 + 0.03324*a14 + 0.03324*a15 - 0.04702*a17 - 0.04702*a22;: 0.00000 prm O_4_dx = + 0.04702*a7 + 0.03324*a9 - 0.03324*a11 + 0.04702*a12 + 0.04702*a13 + 0.04702*a18 - 0.04702*a19 - 0.04702*a20 - 0.04702*a21;: 0.00000 prm O_4_dy = - 0.04702*a7 + 0.03324*a9 - 0.03324*a11 - 0.04702*a12 + 0.04702*a13 - 0.04702*a18 - 0.04702*a19 + 0.04702*a20 - 0.04702*a21;: 0.00000 prm O_4_dz = + 0.04702*a10 - 0.03324*a14 - 0.03324*a15 + 0.04702*a17 - 0.04702*a22;: 0.00000 prm O_5_dx = + 0.06649*a9 + 0.06649*a11 - 0.09403*a24;: 0.00000 prm O_5_dy = - 0.06649*a14 + 0.06649*a15 - 0.09403*a16;: 0.00000 prm O_5_dz = + 0.06649*a8 + 0.06649*a23;: 0.00000 prm O_6_dx = + 0.06649*a9 + 0.06649*a11 + 0.09403*a24;: 0.00000 prm O_6_dy = + 0.06649*a14 - 0.06649*a15 - 0.09403*a16;: 0.00000 prm O_6_dz = + 0.06649*a8 - 0.06649*a23;: 0.00000 prm W_1_do = + 0.50000*b1 + 0.50000*b2;: 0.00000 prm W_2_do = + 0.50000*b1 - 0.50000*b2;: 0.00000 prm O_1_do = + 0.28868*b3 + 0.20412*b4 + 0.35355*b5 - 0.35355*b6 + 0.35355*b8;: 0.00000 prm O_2_do = + 0.28868*b3 + 0.20412*b4 - 0.35355*b5 + 0.35355*b6 + 0.35355*b8;: 0.00000 prm O_3_do = + 0.28868*b3 + 0.20412*b4 - 0.35355*b5 - 0.35355*b6 - 0.35355*b8;: 0.00000 prm O_4_do = + 0.28868*b3 + 0.20412*b4 + 0.35355*b5 + 0.35355*b6 - 0.35355*b8;: 0.00000 prm O_5_do = + 0.28868*b3 - 0.40825*b4 + 0.50000*b7;: 0.00000 prm O_6_do = + 0.28868*b3 - 0.40825*b4 - 0.50000*b7;: 0.00000 'distorted coordinates prm W_1_x = 0 + W_1_dx;: 0.00000 prm W_1_y = 0 + W_1_dy;: 0.00000 prm W_1_z = 0 + W_1_dz;: 0.00000 prm W_2_x = 1/2 + W_2_dx;: 0.50000 prm W_2_y = 1/2 + W_2_dy;: 0.50000 prm W_2_z = 0 + W_2_dz;: 0.00000 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 = 0 + O_1_dz;: 0.00000 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 = 1/2 + O_2_dz;: 0.50000 prm O_3_x = 3/4 + O_3_dx;: 0.75000 prm O_3_y = 1/4 + O_3_dy;: 0.25000 prm O_3_z = 0 + O_3_dz;: 0.00000 prm O_4_x = 3/4 + O_4_dx;: 0.75000 prm O_4_y = 1/4 + O_4_dy;: 0.25000 prm O_4_z = 1/2 + O_4_dz;: 0.50000 prm O_5_x = 0 + O_5_dx;: 0.00000 prm O_5_y = 0 + O_5_dy;: 0.00000 prm O_5_z = 1/4 + O_5_dz;: 0.25000 prm O_6_x = 1/2 + O_6_dx;: 0.50000 prm O_6_y = 1/2 + O_6_dy;: 0.50000 prm O_6_z = 1/4 + O_6_dz;: 0.25000 prm W_1_occ = 1 + W_1_do;: 1.00000 prm W_2_occ = 1 + W_2_do;: 1.00000 prm O_1_occ = 1 + O_1_do;: 1.00000 prm O_2_occ = 1 + O_2_do;: 1.00000 prm O_3_occ = 1 + O_3_do;: 1.00000 prm O_4_occ = 1 + O_4_do;: 1.00000 prm O_5_occ = 1 + O_5_do;: 1.00000 prm O_6_occ = 1 + O_6_do;: 1.00000 'mode-dependent atoms site W_1 x = W_1_x; y = W_1_y; z = W_1_z; occ W = W_1_occ; beq 0.0 site W_2 x = W_2_x; y = W_2_y; z = W_2_z; occ W = W_2_occ; beq 0.0 site O_1 x = O_1_x; y = O_1_y; z = O_1_z; occ O = O_1_occ; beq 0.0 site O_2 x = O_2_x; y = O_2_y; z = O_2_z; occ O = O_2_occ; beq 0.0 site O_3 x = O_3_x; y = O_3_y; z = O_3_z; occ O = O_3_occ; beq 0.0 site O_4 x = O_4_x; y = O_4_y; z = O_4_z; occ O = O_4_occ; beq 0.0 site O_5 x = O_5_x; y = O_5_y; z = O_5_z; occ O = O_5_occ; beq 0.0 site O_6 x = O_6_x; y = O_6_y; z = O_6_z; occ O = O_6_occ; beq 0.0