# This file was generated by ISODISTORT, version 6.12.1
# Harold T. Stokes, Branton J. Campbell, David Tanner, Dorian M. Hatch
# Brigham Young University, Provo, Utah, USA
#
# Space Group: 221 Pm-3m      Oh-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= 3.94080, b= 3.94080, c= 3.94080, alpha= 90.00000, beta= 90.00000, gamma= 90.00000
# La 1b (1/2,1/2,1/2)
# Mn 1a (0,0,0)
# O 3d (1/2,0,0)
# Include strain, displacive ALL, magnetic Mn distortions
# Subgroup 27 of tree: 62.442 Pnma.1' , basis={(1,0,-1),(0,2,0),(1,0,1)}, origin=(0,0,0), s=4, i=24, k-active=(0,0,0),    (1/2,1/2,1/2),   (0,1/2,0),  (1/2,0,1/2)
# Order parameter values:
#  Pm-3m[0,0,0]GM1+(a) 31.123 Pmn2_1.1 s=1 i=1
#     strain(a):  0.00000
#  Pm-3m[0,0,0]GM3+(a,-1.732a) 19.25 P2_12_12_1.1 s=1 i=3
#     strain(a):  0.00000
#  Pm-3m[0,0,0]GM5+(0,0,a) 12.58 C2/m.1 s=1 i=6
#     strain(a):  0.00000
#  Pm-3m[1/2,1/2,1/2]R4+(a,-a,0) 13.67 P2'/c s=2 i=12
#     [O:d:dsp]Eu(a):  0.00000
#  Pm-3m[1/2,1/2,1/2]R5+(a,a,0) 13.67 P2'/c s=2 i=12
#     [La:b:dsp]T1u(a):  0.00000
#     [O:d:dsp]Eu(a):  0.00000
#  Pm-3m[0,1/2,0]X5+(a,a;0,0;0,0) 11.56 P2_1/m.1'_b[P2/m] s=2 i=12
#     [La:b:dsp]T1u(a):  0.00000
#     [O:d:dsp]Eu(a):  0.00000
#  Pm-3m[1/2,1/2,0]M2+(0;a;0) 19.29 P2_12_12_1.1'_C[C222_1] s=2 i=6
#     [O:d:dsp]A2u(a):  0.00000
#  Pm-3m[1/2,1/2,0]M3+(0;a;0) 19.29 P2_12_12_1.1'_C[C222_1] s=2 i=6
#     [O:d:dsp]Eu(a):  0.00000

data_isodistort-output

_cell_length_a     5.57313
_cell_length_b     7.88160
_cell_length_c     5.57313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.80099

_space_group_magn.number_BNS "62.442"
_space_group_magn.name_UNI "Pnma.1'"
_space_group_magn.name_BNS "Pnma1'"
_space_group_magn.number_OG "62.2.503"
_space_group_magn.name_OG "Pnma1'"
_space_group_magn.point_group_number_Litvin "8.2.25"
_space_group_magn.point_group_name_UNI "mmm.1'"

loop_
_space_group_magn_transforms.id
_space_group_magn_transforms.Pp_abc
_space_group_magn_transforms.source
1 a,b,c;0,0,0 "BNS"
2 a,b,c;0,0,0 "OG"

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 x+1/2,-y+1/2,-z+1/2,+1 
3 -x,y+1/2,-z,+1 
4 -x+1/2,-y,z+1/2,+1 
5 -x,-y,-z,+1 
6 -x+1/2,y+1/2,z+1/2,+1 
7 x,-y+1/2,z,+1 
8 x+1/2,y,-z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y,z,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
La_1 La   4 c  0.00000  0.25000  0.50000  1.00000 Dx,0,Dz  
Mn_1 Mn   4 a  0.00000  0.00000  0.00000  1.00000 0,0,0    
O_1  O    8 d  0.25000  0.00000  0.25000  1.00000 Dx,Dy,Dz 
O_2  O    4 c  0.00000  0.25000  0.00000  1.00000 Dx,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
Mn_1  0.00000  0.00000  0.00000 0,0,0 

_iso_displacivemode_number    7

loop_
_iso_displacivemode_ID
_iso_displacivemode_label
_iso_displacivemode_value
   1 Pm-3m[1/2,1/2,1/2]R5+(a,a,0)[La:b:dsp]T1u(a)  0.00000
   2 Pm-3m[0,1/2,0]X5+(a,a;0,0;0,0)[La:b:dsp]T1u(a)  0.00000
   3 Pm-3m[1/2,1/2,1/2]R4+(a,-a,0)[O:d:dsp]Eu(a)  0.00000
   4 Pm-3m[1/2,1/2,1/2]R5+(a,a,0)[O:d:dsp]Eu(a)  0.00000
   5 Pm-3m[0,1/2,0]X5+(a,a;0,0;0,0)[O:d:dsp]Eu(a)  0.00000
   6 Pm-3m[1/2,1/2,0]M2+(0;a;0)[O:d:dsp]A2u(a)  0.00000
   7 Pm-3m[1/2,1/2,0]M3+(0;a;0)[O:d:dsp]Eu(a)  0.00000

loop_
_iso_displacivemodenorm_ID
_iso_displacivemodenorm_value
   1  0.08972
   2  0.08972
   3  0.06344
   4  0.06344
   5  0.08972
   6  0.04486
   7  0.04486

loop_
_iso_deltacoordinate_ID
_iso_deltacoordinate_label
_iso_deltacoordinate_value
   1 La_1_dx    0.00000
   2 La_1_dz    0.00000
   3 O_1_dx    0.00000
   4 O_1_dy    0.00000
   5 O_1_dz    0.00000
   6 O_2_dx    0.00000
   7 O_2_dz    0.00000

loop_
_iso_coordinate_label
_iso_coordinate_formula
La_1_x                  "0 + La_1_dx"
La_1_y                  "1/4"
La_1_z                  "1/2 + La_1_dz"
Mn_1_x                  "0 + Mn_1_dx"
Mn_1_y                  "0"
Mn_1_z                  "0 + Mn_1_dz"
O_1_x                   "1/4 + O_1_dx"
O_1_y                   "0"
O_1_z                   "1/4 + O_1_dz"
O_2_x                   "0 + O_2_dx"
O_2_y                   "1/4"
O_2_z                   "0 + O_2_dz"

# matrix conversion: deltacoords(lattice units) = matrix.(modeamplitudes*modenormfactors)
# Square matrix with _iso_displacivemode_number rows and columns

loop_
_iso_displacivemodematrix_row
_iso_displacivemodematrix_col
_iso_displacivemodematrix_value
    1    2    1.00000
    2    1    1.00000
    3    6  -1.00000
    3    7    1.00000
    4    3    0.50000
    4    4    0.50000
    5    6  -1.00000
    5    7  -1.00000
    6    5  -1.00000
    7    3  -1.00000
    7    4    1.00000

_iso_magneticmode_number    0


_iso_rotationalmode_number    0


_iso_occupancymode_number    0

_iso_strainmode_number    3

loop_
_iso_strainmode_ID
_iso_strainmode_label
_iso_strainmode_value
   1 Pm-3m[0,0,0]GM1+(a)strain(a)  0.00000
   2 Pm-3m[0,0,0]GM3+(a,-1.732a)strain(a)  0.00000
   3 Pm-3m[0,0,0]GM5+(0,0,a)strain(a)  0.00000

loop_
_iso_strainmodenorm_ID
_iso_strainmodenorm_value
   1  0.57735
   2  0.81650
   3  1.41421

loop_
_iso_strain_ID
_iso_strain_label
_iso_strain_value
   1 E_1    0.00000
   2 E_2    0.00000
   3 E_3    0.00000
   4 E_4    0.00000
   5 E_5    0.00000
   6 E_6    0.00000

# matrix conversion: strains(parent) = matrix * modeamplitudes
# Rectangular matrix with 6 rows and _iso_strainmode_number columns

loop_
_iso_strainmodematrix_row
_iso_strainmodematrix_col
_iso_strainmodematrix_value
    1    1    1.00000
    1    2  -0.50000
    2    1    1.00000
    2    2    1.00000
    3    1    1.00000
    3    2  -0.50000
    5    3    1.00000

# end of structure file
# end of cif
