cmi_exchange/cmi_scripts/mpdf/MnO_R-3m.cif at main · diffpy/cmi_exchange · GitHub

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# This file was generated by ISODISTORT, version 6.1.2
# Harold T. Stokes, Branton J. Campbell, David Tanner, Dorian M. Hatch
# Brigham Young University, Provo, Utah, USA
#
# Space Group: 225 Fm-3m      Oh-5
# 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=4.44600, b=4.44600, c=4.44600, alpha=90.00000, beta=90.00000, gamma=90.00000
# Mn1 4a (0,0,0)
# O1 4b (1/2,1/2,1/2)
# k point: GM, k11 (0,0,0)
# IR: GM5+, k11t7
# P3   (a,a,a) 166 R-3m, basis={(-1/2,1/2,0),(0,-1/2,1/2),(1,1,1)}, origin=(0,0,0), s=1, i=4, k-active= (0,0,0)
# Order parameter values:
#  Fm-3m[0,0,0]GM5+(a,a,a) 166 R-3m s=1 i=4
#     strain(a): -0.01000
#  Fm-3m[0,0,0]GM1+(a) 225 Fm-3m s=1 i=1
#     strain(a): 0.00000

data_isodistort-output

_cell_length_a    3.15663
_cell_length_b    3.15663
_cell_length_c    7.63782
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 120.00000

_symmetry_space_group_name_H-M "R -3 2/m (hexagonal axes)"
_symmetry_Int_Tables_number 166
_space_group_reference_alt_setting_axes hexagonal

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 -x,-x+y,-z
6 x-y,-y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 x,x-y,z
12 -x+y,y,z
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 y+1/3,x+2/3,-z+2/3
17 -x+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,-y+2/3,-z+2/3
19 -x+1/3,-y+2/3,-z+2/3
20 y+1/3,-x+y+2/3,-z+2/3
21 x-y+1/3,x+2/3,-z+2/3
22 -y+1/3,-x+2/3,z+2/3
23 x+1/3,x-y+2/3,z+2/3
24 -x+y+1/3,y+2/3,z+2/3
25 x+2/3,y+1/3,z+1/3
26 -y+2/3,x-y+1/3,z+1/3
27 -x+y+2/3,-x+1/3,z+1/3
28 y+2/3,x+1/3,-z+1/3
29 -x+2/3,-x+y+1/3,-z+1/3
30 x-y+2/3,-y+1/3,-z+1/3
31 -x+2/3,-y+1/3,-z+1/3
32 y+2/3,-x+y+1/3,-z+1/3
33 x-y+2/3,x+1/3,-z+1/3
34 -y+2/3,-x+1/3,z+1/3
35 x+2/3,x-y+1/3,z+1/3
36 -x+y+2/3,y+1/3,z+1/3

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
Mn1_1 Mn   3 a  0.00000  0.00000  0.00000  1.00000
O1_1  O    3 b  0.00000  0.00000  0.50000  1.00000

_iso_displacivemode_number    0


_iso_magneticmode_number    0


_iso_occupancymode_number    0

_iso_strainmode_number    2

loop_
_iso_strainmode_ID
_iso_strainmode_label
_iso_strainmode_value
   1 Fm-3m[0,0,0]GM5+(a,a,a)strain(a) -0.01000
   2 Fm-3m[0,0,0]GM1+(a)strain(a) 0.00000

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  -0.01000
   5 E_5  -0.01000
   6 E_6  -0.01000

# 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    2   1.00000
    2    2   1.00000
    3    2   1.00000
    4    1   1.00000
    5    1   1.00000
    6    1   1.00000

# end of structure file