# 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 20 of tree: 63.466 Cmcm.1'_c[Cmmm] , basis={(1,0,-1),(-1,0,-1),(0,2,0)}, origin=(0,0,0), s=2, i=12, k-active=(0,0,0),    (0,1/2,0)
# 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[0,1/2,0]mX5+(a,-a;0,0;0,0) 63.466 Cmcm.1'_c[Cmmm] s=2 i=12
#     [Mn:a:mag]T1g(a):  0.00000

data_isodistort-output

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

_space_group_magn.number_BNS "63.466"
_space_group_magn.name_UNI "Cmcm.1'_c[Cmmm]"
_space_group_magn.name_BNS "C_cmcm"
_space_group_magn.number_OG "65.12.556"
_space_group_magn.name_OG "C_2cmm'm'"
_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,1/2c;0,0,0 "OG"

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 x,-y,-z,+1 
3 -x,y,-z+1/2,+1 
4 -x,-y,z+1/2,+1 
5 -x,-y,-z,+1 
6 -x,y,z,+1 
7 x,-y,z+1/2,+1 
8 x,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+1/2,-1 
3 x+1/2,y+1/2,z,+1 
4 x+1/2,y+1/2,z+1/2,-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  0.50000  0.00000  0.25000  1.00000 0,0,0 
Mn_1 Mn   4 a  0.00000  0.00000  0.00000  1.00000 0,0,0 
O_1  O    8 e  0.25000  0.25000  0.00000  1.00000 0,0,0 
O_2  O    4 d  0.00000  0.00000  0.25000  1.00000 0,0,0 

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 Mx,0,0 

_iso_displacivemode_number    0


_iso_magneticmode_number    1

loop_
_iso_magneticmode_ID
_iso_magneticmode_label
_iso_magneticmode_value
   1 Pm-3m[0,1/2,0]mX5+(a,-a;0,0;0,0)[Mn:a:mag]T1g(a)  0.00000

loop_
_iso_magneticmodenorm_ID
_iso_magneticmodenorm_value
   1  0.12688

loop_
_iso_deltamoment_ID
_iso_deltamoment_label
_iso_deltamoment_value
   1 Mn_1_dmx    0.00000

loop_
_iso_moment_label
_iso_moment_formula
La_1_mx             "0"
La_1_my             "0"
La_1_mz             "0"
Mn_1_mx             "0 + Mn_1_dmx"
Mn_1_my             "0"
Mn_1_mz             "0"
O_1_mx              "0"
O_1_my              "0"
O_1_mz              "0"
O_2_mx              "0"
O_2_my              "0"
O_2_mz              "0"

# 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

_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
