# This file was generated by ISODISTORT, version 6.12.2
# 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= 3.89900, b= 3.89900, c= 3.89900, alpha= 90.00000, beta= 90.00000, gamma= 90.00000
# sr 1b (1/2,1/2,1/2)
# ti 1a (0,0,0)
# o 3d (1/2,0,0)
# Include strain, displacive ALL distortions
# k point: X, k10 (0,1/2,0)
# IR: X1+, k10t1
# P1      (a;0;0) 123 P4/mmm, basis={(1,0,0),(0,0,1),(0,-2,0)}, origin=(0,0,0), s=2, i=6, k-active= (0,1/2,0)
# Order parameter values:
#  Pm-3m[0,1/2,0]X1+(a;0;0) 123 P4/mmm s=2 i=6
#     [sr:b:dsp]T1u(a):  0.10000
#     [o:d:dsp]A2u(a): -0.30000
#  Pm-3m[0,0,0]GM1+(a) 221 Pm-3m s=1 i=1
#     strain(a):  0.00000
#  Pm-3m[0,0,0]GM3+(a,-1.732a) 123 P4/mmm s=1 i=3
#     strain(a):  0.00000

data_isodistort-output

_cell_length_a     3.89900
_cell_length_b     3.89900
_cell_length_c     7.79800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.54676

_symmetry_space_group_name_H-M "P 4/m 2/m 2/m"
_symmetry_Int_Tables_number 123
_space_group.reference_setting '123:-P 4 2'
_space_group.transform_Pp_abc a,b,c;0,0,0

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z
4 -x,-y,z
5 -y,-x,-z
6 -y,x,z
7 y,-x,z
8 y,x,-z
9 -x,-y,-z
10 -x,y,z
11 x,-y,z
12 x,y,-z
13 y,x,z
14 y,-x,-z
15 -y,x,-z
16 -y,-x,z

loop_
_atom_type_symbol
Sr    
Ti    
O     

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
sr_1 Sr   2 h  0.50000  0.50000  0.74093  1.00000 0,0,Dz 
ti_1 Ti   1 a  0.00000  0.00000  0.00000  1.00000 0,0,0  
ti_2 Ti   1 b  0.00000  0.00000  0.50000  1.00000 0,0,0  
o_1  O    2 f  0.00000  0.50000  0.00000  1.00000 0,0,0  
o_2  O    2 e  0.00000  0.50000  0.50000  1.00000 0,0,0  
o_3  O    2 g  0.00000  0.00000  0.77720  1.00000 0,0,Dz 

_iso_displacivemode_number    2

loop_
_iso_displacivemode_ID
_iso_displacivemode_label
_iso_displacivemode_value
   1 Pm-3m[0,1/2,0]X1+(a;0;0)[sr:b:dsp]T1u(a)  0.10000
   2 Pm-3m[0,1/2,0]X1+(a;0;0)[o:d:dsp]A2u(a) -0.30000

loop_
_iso_displacivemodenorm_ID
_iso_displacivemodenorm_value
   1  0.09068
   2  0.09068

loop_
_iso_deltacoordinate_ID
_iso_deltacoordinate_label
_iso_deltacoordinate_value
   1 sr_1_dz  -0.00907
   2 o_3_dz   0.02720

loop_
_iso_coordinate_label
_iso_coordinate_formula
sr_1_x                  "1/2"
sr_1_y                  "1/2"
sr_1_z                  "3/4 + sr_1_dz"
ti_1_x                  "0"
ti_1_y                  "0"
ti_1_z                  "0 + ti_1_dz"
ti_2_x                  "0"
ti_2_y                  "0"
ti_2_z                  "1/2 + ti_2_dz"
o_1_x                   "0"
o_1_y                   "1/2"
o_1_z                   "0 + o_1_dz"
o_2_x                   "0"
o_2_y                   "1/2"
o_2_z                   "1/2 + o_2_dz"
o_3_x                   "0"
o_3_y                   "0"
o_3_z                   "3/4 + o_3_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    1  -1.00000
    2    2  -1.00000

_iso_magneticmode_number    0


_iso_rotationalmode_number    0


_iso_occupancymode_number    0

_iso_strainmode_number    2

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

loop_
_iso_strainmodenorm_ID
_iso_strainmodenorm_value
   1  0.57735
   2  0.81650

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

_iso_parentcell_length_a     3.89900
_iso_parentcell_length_b     3.89900
_iso_parentcell_length_c     3.89900
_iso_parentcell_angle_alpha  90.00000
_iso_parentcell_angle_beta   90.00000
_iso_parentcell_angle_gamma  90.00000
_iso_parentcell_volume       59.27338
_iso_parent-to-child.transform_Pp_abc a,c,-2b;0,2,0

# end of structure file
# end of cif
