# This file was generated by ISODISTORT, version 6.6.1
# Harold T. Stokes, Branton J. Campbell, David Tanner, Dorian M. Hatch
# Brigham Young University, Provo, Utah, USA
#
# Space Group: 191 P6/mmm     D6h-1
# Default space-group preferences: monoclinic axes a(b)c, monoclinic cell choice 1, orthorhombic axes abc, origin choice 2, hexagonal axes, SSG standard setting
# Lattice parameters: a=5.20770, b=5.20770, c=8.15150, alpha=90.00000, beta=90.00000, gamma=120.00000
# Dy1 1a (0,0,0)
# Ge1 2d (1/3,2/3,1/2)
# Ge2 2c (1/3,2/3,0)
# Ge3 2e (0,0,z), z=0.34450
# Mn1 6i (1/2,0,z), z=0.25030
# Include magnetic Dy Mn distortions
# k point: GM, k16 (0,0,0)
# IR: mGM2+, mk16t3
# k point: DT (0,0,g), g=0.16510 (1 incommensurate modulation/1 arm)
# IR: mDT2
# P1-P (a|b,0) 191.1.24.1.m240.1 P6/mm'm'(0,0,g)0000, basis={(-1,0,0,0),(0,-1,0,0),(0,0,1,0),(0,0,0,1)}, origin=(0,0,0,1/4), s=1, i=1, k-active= (0,0,0);(0,0,0.165)
# Order parameter values:
#  P6/mmm[0,0,0]mGM2+(a) 
#     [Dy1:a:mag]A2g(a): 0.00000
#     [Mn1:i:mag]A2(a): 0.00000
#  P6/mmm[0.00000,0.00000,0.16500]mDT2(a,0) 
#     [Dy1:a:mag]A2g(a): 0.00000
#     [Mn1:i:mag]A2_1(a): 0.00000
#     [Mn1:i:mag]A2_2(a): 0.00000
 
data_isodistort-output
 
_cell_length_a    5.20770
_cell_length_b    5.20770
_cell_length_c    8.15150
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000
_cell_volume      191.45208
 
_space_group_magn.ssg_number "191.1.24.1.m240.1"
_space_group_magn.ssg_name "P6/mm'm'(0,0,g)0000"
_space_group_magn.point_group_name "6/mm'm'"
 
 
_space_group_magn_ssg_transforms.id
_space_group_magn_ssg_transforms.Pp_superspace
_space_group_magn_ssg_transforms.source
1 a1,a2,a3,a4;0,0,0,0 "ISO(3+d)D"
2 a1,a2,a3,a4;0,0,0,0 "ISOMAG-ISO(3+d)D"
 
loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 x1-x2,x1,x3,x4,+1
3 -x2,x1-x2,x3,x4,+1
4 -x1,-x2,x3,x4,+1
5 -x1+x2,-x1,x3,x4,+1
6 x2,-x1+x2,x3,x4,+1
7 x1-x2,-x2,-x3,-x4,-1
8 x1,x1-x2,-x3,-x4,-1
9 x2,x1,-x3,-x4,-1
10 -x1+x2,x2,-x3,-x4,-1
11 -x1,-x1+x2,-x3,-x4,-1
12 -x2,-x1,-x3,-x4,-1
13 -x1,-x2,-x3,-x4,+1
14 -x1+x2,-x1,-x3,-x4,+1
15 x2,-x1+x2,-x3,-x4,+1
16 x1,x2,-x3,-x4,+1
17 x1-x2,x1,-x3,-x4,+1
18 -x2,x1-x2,-x3,-x4,+1
19 -x1+x2,x2,x3,x4,-1
20 -x1,-x1+x2,x3,x4,-1
21 -x2,-x1,x3,x4,-1
22 x1-x2,-x2,x3,x4,-1
23 x1,x1-x2,x3,x4,-1
24 x2,x1,x3,x4,-1
 
loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
Dy1_1 Dy   1 a 0.00000 0.00000 0.00000 1.00000 0,0,0  
Ge1_1 Ge   2 d 0.66667 0.33333 0.50000 1.00000 0,0,0  
Ge2_1 Ge   2 c 0.66667 0.33333 0.00000 1.00000 0,0,0  
Ge3_1 Ge   2 e 0.00000 0.00000 0.34450 1.00000 0,0,Dz 
Mn1_1 Mn   6 i 0.00000 0.50000 0.25030 1.00000 0,0,Dz 
 
loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Dy1_1 0.00000 0.00000 0.00000 0,0,Mz 
Mn1_1 0.00000 0.00000 0.00000 0,0,Mz 
 
_cell_modulation_dimension 1
 
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
  1   0.00000   0.00000   0.16500
 
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_y
_atom_site_Fourier_wave_vector_z
_atom_site_Fourier_wave_vector_q1_coeff
1    0.00000   0.00000   0.16500  1
 
loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Dy1_1 1 x      0.00000   0.00000  0 0
Dy1_1 1 y      0.00000   0.00000  0 0
Dy1_1 1 z      0.00000   0.00000  Mzc1 0
Mn1_1 1 x      0.00000   0.00000  0 0
Mn1_1 1 y      0.00000   0.00000  0 0
Mn1_1 1 z      0.00000   0.00000  Mzc1 Mzs1
 
 
_iso_displacivemode_number    0
 
 
_iso_magneticmode_number    5
 
loop_
_iso_magneticmode_ID
_iso_magneticmode_label
_iso_magneticmode_value
   1 P6/mmm[0,0,0]mGM2+(a)[Dy1:a:mag]A2g(a) 0.00000
   2 P6/mmm[0.00000,0.00000,0.16500]mDT2(a,0)[Dy1:a:mag]A2g(a) 0.00000
   3 P6/mmm[0,0,0]mGM2+(a)[Mn1:i:mag]A2(a) 0.00000
   4 P6/mmm[0.00000,0.00000,0.16500]mDT2(a,0)[Mn1:i:mag]A2_1(a) 0.00000
   5 P6/mmm[0.00000,0.00000,0.16500]mDT2(a,0)[Mn1:i:mag]A2_2(a) 0.00000
 
loop_
_iso_magneticmodenorm_ID
_iso_magneticmodenorm_value
   1 0.12268
   2 0.17349
   3 0.05008
   4 0.07083
   5 0.07083
 
loop_
_iso_deltamoment_ID
_iso_deltamoment_label
_iso_deltamoment_value
   1 Dy1_1_dmz        0.00000
   2 Mn1_1_dmz        0.00000
   3 Dy1_1_dmz_cos1   0.00000
   4 Mn1_1_dmz_cos1   0.00000
   5 Mn1_1_dmz_sin1   0.00000
 
loop_
_iso_moment_label
_iso_moment_formula
Dy1_1_mx            "0"
Dy1_1_my            "0"
Dy1_1_mz            "0 + Dy1_1_dmz"
Ge1_1_mx            "0"
Ge1_1_my            "0"
Ge1_1_mz            "0"
Ge2_1_mx            "0"
Ge2_1_my            "0"
Ge2_1_mz            "0"
Ge3_1_mx            "0"
Ge3_1_my            "0"
Ge3_1_mz            "0"
Mn1_1_mx            "0"
Mn1_1_my            "0"
Mn1_1_mz            "0 + Mn1_1_dmz"
Dy1_1_mx_cos1           "0"
Dy1_1_my_cos1           "0"
Dy1_1_mz_cos1           "0 + Dy1_1_dmz_cos1"
Ge1_1_mx_cos1           "0"
Ge1_1_my_cos1           "0"
Ge1_1_mz_cos1           "0"
Ge2_1_mx_cos1           "0"
Ge2_1_my_cos1           "0"
Ge2_1_mz_cos1           "0"
Ge3_1_mx_cos1           "0"
Ge3_1_my_cos1           "0"
Ge3_1_mz_cos1           "0"
Mn1_1_mx_cos1           "0"
Mn1_1_my_cos1           "0"
Mn1_1_mz_cos1           "0 + Mn1_1_dmz_cos1"
Dy1_1_mx_sin1           "0"
Dy1_1_my_sin1           "0"
Dy1_1_mz_sin1           "0"
Ge1_1_mx_sin1           "0"
Ge1_1_my_sin1           "0"
Ge1_1_mz_sin1           "0"
Ge2_1_mx_sin1           "0"
Ge2_1_my_sin1           "0"
Ge2_1_mz_sin1           "0"
Ge3_1_mx_sin1           "0"
Ge3_1_my_sin1           "0"
Ge3_1_mz_sin1           "0"
Mn1_1_mx_sin1           "0"
Mn1_1_my_sin1           "0"
Mn1_1_mz_sin1           "0 + Mn1_1_dmz_sin1"
 
# matrix conversion: deltamoments(lattice units) = matrix.(modeamplitudes*modenormfactors)
# Note that deltamoment_i(crystalaxis units) = deltamoment_i(lattice units)*strained_cell_length_i
# Square matrix with _iso_magneticmode_number rows and columns
 
loop_
_iso_magneticmodematrix_row
_iso_magneticmodematrix_col
_iso_magneticmodematrix_value
    1    1   1.00000
    2    3   1.00000
    3    2   1.00000
    4    4   0.25659
    4    5   0.96652
    5    4  -0.96652
    5    5   0.25659
 
_iso_rotationalmode_number    0
 
 
_iso_occupancymode_number    0
 
_iso_strainmode_number    0
 
# end of structure file
# end of cif
