Basic Use

Take the LaMnO3 as example

• Go to isotropy and then ISODISTORT.
• click on “import parent structure from a cif structure file”.
• Set

Types of distortions to be considered
Strain: $\checkmark$
Displacive: all none La $\checkmark$ Mn $\checkmark$ O $\checkmark$
Occupational: all none La Mn O
Magnetic: all none La Mn $\checkmark$ O
Rotational: all none La Mn O

Then click “Change”

• Method 3 Search over arbitrary k points for specified space group and lattice

Select #62 Pnma with {(1,1,0),(-1,1,0),(0,0,2)}. The basis must be right-handed.

Click OK, then a new webpage is obtained.

ISODISTORT: distorted structure: subgroup
Space Group: 221 Pm-3m Oh-1, Lattice parameters: a=3.94080, b=3.94080, c=3.94080, alpha=90.00000, beta=90.00000, gamma=90.00000
Default space-group preferences: monoclinic axes a(b)c, monoclinic cell choice 1, orthorhombic axes abc, origin choice 2, hexagonal axes, SSG standard setting
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: 62 Pnma, basis of lattice = (1,1,0),(-1,1,0),(0,0,2), no centering

Finish selecting the distortion mode by selecting one of the following choices:
62.441 Pnma, basis={(-1,-1,0),(0,0,2),(-1,1,0)}, origin=(0,0,0), s=4, i=48
62.441 Pnma, basis={(-1,1,0),(0,0,2),(1,1,0)}, origin=(0,0,1/2), s=4, i=48
62.441 Pnma, basis={(0,0,2),(-1,1,0),(-1,-1,0)}, origin=(-1/2,0,0), s=4, i=48
62.441 Pnma, basis={(0,0,2),(1,1,0),(-1,1,0)}, origin=(0,1/2,1/2), s=4, i=48
62.443 Pn'ma, basis={(0,0,2),(-1,1,0),(-1,-1,0)}, origin=(-1/2,0,0), s=4, i=48
62.443 Pn'ma, basis={(0,0,2),(1,1,0),(-1,1,0)}, origin=(0,1/2,1/2), s=4, i=48
62.444 Pnm'a, basis={(-1,1,0),(0,0,2),(1,1,0)}, origin=(0,0,1/2), s=4, i=48
62.444 Pnm'a, basis={(0,0,2),(-1,1,0),(-1,-1,0)}, origin=(-1/2,0,0), s=4, i=48
62.444 Pnm'a, basis={(0,0,2),(1,1,0),(-1,1,0)}, origin=(0,1/2,1/2), s=4, i=48
62.445 Pnma', basis={(-1,1,0),(0,0,2),(1,1,0)}, origin=(0,0,1/2), s=4, i=48
62.447 Pnm'a', basis={(-1,-1,0),(0,0,2),(-1,1,0)}, origin=(0,0,0), s=4, i=48
62.447 Pnm'a', basis={(-1,1,0),(0,0,2),(1,1,0)}, origin=(0,0,1/2), s=4, i=48
62.447 Pnm'a', basis={(0,0,2),(-1,1,0),(-1,-1,0)}, origin=(-1/2,0,0), s=4, i=48
62.447 Pnm'a', basis={(0,0,2),(1,1,0),(-1,1,0)}, origin=(0,1/2,1/2), s=4, i=48
62.448 Pn'ma', basis={(-1,-1,0),(0,0,2),(-1,1,0)}, origin=(0,0,0), s=4, i=48
62.448 Pn'ma', basis={(-1,1,0),(0,0,2),(1,1,0)}, origin=(0,0,1/2), s=4, i=48
62.448 Pn'ma', basis={(0,0,2),(-1,1,0),(-1,-1,0)}, origin=(-1/2,0,0), s=4, i=48
62.448 Pn'ma', basis={(0,0,2),(1,1,0),(-1,1,0)}, origin=(0,1/2,1/2), s=4, i=48
62.449 Pn'm'a', basis={(-1,1,0),(0,0,2),(1,1,0)}, origin=(0,0,1/2), s=4, i=48
62.449 Pn'm'a', basis={(0,0,2),(-1,1,0),(-1,-1,0)}, origin=(-1/2,0,0), s=4, i=48
62.449 Pn'm'a', basis={(0,0,2),(1,1,0),(-1,1,0)}, origin=(0,1/2,1/2), s=4, i=48
62.450 P_anma, basis={(0,0,2),(-1,1,0),(-1,-1,0)}, origin=(-1/2,0,0), s=4, i=24
62.450 P_anma, basis={(0,0,2),(1,1,0),(-1,1,0)}, origin=(0,1/2,1/2), s=4, i=24
62.451 P_bnma, basis={(-1,-1,0),(0,0,2),(-1,1,0)}, origin=(0,0,0), s=4, i=24
62.453 P_Anma, basis={(0,0,2),(1,1,0),(-1,1,0)}, origin=(0,1/2,1/2), s=4, i=24
62.454 P_Bnma, basis={(-1,-1,0),(0,0,2),(-1,1,0)}, origin=(0,0,0), s=4, i=24
62.454 P_Bnma, basis={(-1,1,0),(0,0,2),(1,1,0)}, origin=(0,0,1/2), s=4, i=24
62.456 P_Inma, basis={(-1,-1,0),(0,0,2),(-1,1,0)}, origin=(0,0,0), s=4, i=24
62.456 P_Inma, basis={(-1,1,0),(0,0,2),(1,1,0)}, origin=(0,0,1/2), s=4, i=24
62.456 P_Inma, basis={(0,0,2),(-1,1,0),(-1,-1,0)}, origin=(-1/2,0,0), s=4, i=24

Choose 62.448 Pn'ma', basis={(-1,-1,0),(0,0,2),(-1,1,0)}, origin=(0,0,0), s=4, i=48

62.448为磁群，s和i?

New webpage is obtained and select “Save interactive distortion” and a file named “data.isoviz” is downloaded.

Only $mX_{5}^{+}$ is active experimentally. $R_{4}^{+}$ and $M_{3}^{+}$ modes contribute octahedral rotations, while $M_{2}^{+}$ mode contributes a J-T stretch.

Click “Save interactive diffraction” at website and a file named “data.isovizq” is obtained. (ISOVIZQ)

POSCAR for lamno3-cubic

lamno3-cubic
1.0
        3.9408000000         0.0000000000         0.0000000000
        0.0000000000         3.9408000000         0.0000000000
        0.0000000000         0.0000000000         3.9408000000
   La   Mn    O
    1    1    3
Direct
     0.500000000         0.500000000         0.500000000
     0.000000000         0.000000000         0.000000000
     0.500000000         0.000000000         0.000000000
     0.000000000         0.500000000         0.000000000
     0.000000000         0.000000000         0.500000000