!begin distortionFile
#version of isodistort
!isodistortVersion
6.7.2               
#string containing parent space group
!parentString
221 Pm-3m      Oh-1
#string containing lattice parameters of parent
!lattParamString
a=3.94080, b=3.94080, c=3.94080, alpha=90.00000, beta=90.00000, gamma=90.00000
#for each wyckoff position: string
!wyckoffString
1b (1/2,1/2,1/2)
1a (0,0,0)
3d (1/2,0,0)
#string containing order parameter and subgroup
!orderParamString
Subgroup: 62.448 Pn'ma', basis={(1,0,-1),(0,2,0),(1,0,1)}, origin=(1/2,0,1/2), s=4, i=48
#string containing information about distorted structure
!subgroupString
Magnetic Space group: 62.448 Pn'ma', Lattice parameters: a=5.74610, b=7.66370, c=5.53330, alpha=90.00000, beta=90.00000, gamma=90.00000, Atomic positions: La 4c (x,1/4,z;0,my,0), x=0.05130, z=-0.00950, Mn 4b (0,0,1/2;mx,my,mz), mx=3.87000, my=0.00000, mz=0.00000, O1 4c (x,1/4,z;0,my,0), x=0.48490, z=0.07770, O2 8d (x,y,z;mx,my,mz), x=0.30850, y=0.04080, z=-0.27730
#string containing lattice parameters of undistorted subgroup
!subLattParamString
a=5.57313, b=7.88160, c=5.57313, alpha=90.00000, beta=90.00000, gamma=90.00000
#space group setting of parent
!parentSetting
323
#space group setting: monoclinic axes
!settingAxesM
a(b)c
#space group setting: monoclinic cell
!settingCell
1
#space group setting: origin
!settingOrigin
2
#space group setting: axes for R hexagonal
!settingAxesH
h
#space group setting: axes for orthorhombic
!settingAxesO
abc
#superspace group setting
!settingSSG
standard
#lattice parameters
!lattParam
    3.940800    3.940800    3.940800   90.000000   90.000000   90.000000
#number of wyckoff positions
!wyckoffCount
  3
#for each wyckoff position: position number
!wyckoffNumber
  2  1  4
#for each wyckoff position: type of atom
!wyckoffAtomType
  1  2  3
#for each wyckoff position: wyckoff position symbol
!wyckoffPos
La
Mn
O
#for each wyckoff position: symbol for type of atom
!wyckoffAtom
La
Mn
O
#for each wyckoff position: position parameters
!wyckoffParam
    0.000000    0.000000    0.000000
    0.000000    0.000000    0.000000
    0.000000    0.000000    0.000000
#for each wyckoff position: occupation
!wyckoffOccupation
    1.000000
    1.000000
    1.000000
#include pivot atoms
!includePivot
 F
#for each wyckoff position:  include displacive distortions
!includeDisplacive
 T T T
#for each wyckoff position:  include ordering distortions
!includeOrdering
 F F F
#for each wyckoff position:  include magnetic distortions
!includeMagnetic
 F T F
#for each wyckoff position:  include rotational distortions
!includeRotational
 F F F
#for each wyckoff position:  include ellipsoidal distortions
!includeEllipsoidal
 F F F
#include strain distortions
!includeStrain
 T
#version of irrep matrices
!irrepVersion
3
#number of primary IRs
!irrepCount
0
#isotropy subgroup number
!isoNumber
    0
#space group of isotropy subgroup
!subgroup
   546
#lattice basis vector and origin of subgroup
!basisOrigin
   1   0  -1   0   2   0   1   0   1   1   0   1   2
#name of file containing modes
!modesFileName
isodistort_25514.iso 
#name of file containing information about atomic positions in subgroup
!atomsFileName
isodistort_27147.iso 
#maximum number of displacive modes for a single wyckoff position
!maxDisplaciveModes
     5
#for each displacive mode in each wyckoff position: mode coefficient
!displaciveModesCoef
   -0.105890    0.571800    0.000000    0.000000    0.000000    0.000000
    0.000000    0.000000    0.000000    0.000000    1.255540    0.030740
    0.168310   -0.347760    0.956350
#maximum number of ordering modes for a single wyckoff position
!maxOrderingModes
     0
#maximum number of magnetic modes for a single wyckoff position
!maxMagneticModes
     3
#for each magnetic mode in each wyckoff position: mode coefficient
!magneticModesCoef
    0.000000    0.000000    0.000000    0.000000    0.000000   -7.507010
    0.000000    0.000000    0.000000
#maximum number of rotational modes for a single wyckoff position
!maxRotationalModes
     0
#maximum number of ellipsoidal modes for a single wyckoff position
!maxEllipsoidalModes
     0
#for each strain mode: mode coefficient
!strainModesCoef
   -0.002170   -0.032330   -0.027000    0.000000    0.000000    0.000000
#atomic radius in applet
!atomicRadius
    0.400000
#maximum bond length in applet
!maxBondLength
    2.400000
#length of magnetic moment vectors in applet
!angstromsPerMagneton
    0.500000
#applet width in pixels
!appletWidth
  1024
#supercell viewing range in applet
!supercellViewingRange
    0.000000    1.000000    0.000000    1.000000    0.000000    1.000000
#maximum displacement mode coefficient in applet
!maxDisplaciveModeCoef
    1.000000
#maximum strain mode coefficient in applet
!maxStrainModeCoef
    0.100000
#maximum magnetic mode coefficient in applet
!maxMagneticModeCoef
    1.000000
#include strain modes in TOPAS.STR
!includeStrainTopas
 F
#include TOPAS.STR files for subgroup tree
!includeTreeTopas
 F
#include CIF files for subgroup tree
!includeTreeCIF
 F
#number of decimal places in CIF file
!CIFDecimalPlaces
  5
#nonstandard setting in CIF file
!CIFNonstandardSetting
 F
#make CIF movie
!makeCIFMovie
 F
!end distortionFile

#modes file
!begin modesFile
#maximum number of atoms in applet for each wyckoff position
!maxAtomsApplet
      20
#maximum number of displacive modes for each wyckoff position
!maxDisplaciveModes
   5
#maximum number of magnetic modes for each wyckoff position
!maxMagneticModes
   3
#maximum number of rotational modes for each wyckoff position
!maxRotationalModes
   0
#maximum number of ellipsoidal modes for each wyckoff position
!maxEllipsoidalModes
   0
#maximum number of ordering modes for each wyckoff position
!maxOrderingModes
   0
#number of IRs
!irrepCount
  16
#for each wyckoff position: number of atoms in unit cell
!atomCount
       4       4      12
#for each wyckoff position: number of atoms in applet
!atomCountApplet
      10      12      20
#for each wyckoff position: number of displacive modes
!displaciveModesCount
       2       0       5
#for each wyckoff position: number of magnetic modes
!magneticModesCount
       0       3       0
#for each wyckoff position: number of rotational modes
!rotationalModesCount
       0       0       0
#for each wyckoff position: number of ellipsoidal modes
!ellipsoidalModesCount
       0       0       0
#for each wyckoff position: number of ordering modes
!orderingModesCount
       0       0       0
#number of strain modes
!strainModesCount
       3
#for each wyckoff position: number of wyckoff positions in subgroup
!wyckoffSubgroupCount
       1       1       2
#number of incommensurate modulations
!modCount
0
#size of subgroup unit cell
!subgroupCellSize
  4
#for each IR: IR number
!irrepNumber
  9782  9784  9786  9783  9784  9785  9807  9808  9807  9808  9818  9818
  9825  9826  9824  9827
#for each IR: dimension of matrix
!irrepDim
  1  2  3  1  2  3  3  3  3  3  6  6  3  3  3  3
#for each IR: magnetic or not
!irrepMagnetic
 F F F T T T F F T T F T F F T T
#for each IR: k vector parameters
!kvecParam
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       1       0       0       2       1       0
       0       2       1       0       0       2       1       0       0       2
       1       0       0       2       1       0       0       2       1       0
       0       2       1       0       0       2       1       0       0       2
       1       0       0       2
#for each IR: isotropy subgroup
!isoSubgroup
    221    123     65   1597   1003   1005     74     74    660    660     63    564
    127    127   1009   1009
#for each IR:  lattice basis vector and origin for isotropy subgroup
!isoBasisOrigin
   0  -1   0  -1   0   0   0   0  -1   0   0   0   1
   1   0   0   0   0   1   0  -1   0   0   0   0   1
   0   0   1  -1   0   0   0  -1   0   0   0   0   1
   0  -1   0  -1   0   0   0   0  -1   0   0   0   1
   1   0   0   0   0   1   0  -1   0   0   0   0   1
   1   0   0   0   0   1   0  -1   0   0   0   0   1
   0  -1   1   1   1   0  -1   1   0   0  -1   1   2
   0  -1   1   1   1   0  -1   1   0   0  -1   1   2
  -1   1   0   0  -1   1   1   1   0   0   0   0   1
  -1   1   0   0  -1   1   1   1   0   0   0   0   1
   0   0   1   1   0   0   0   2   0   0   0   0   1
   0   0   1  -1   0   0   0  -2   0   0   0   0   1
   1   0  -1   1   0   1   0  -1   0   1   0  -1   2
   1   0  -1   1   0   1   0  -1   0   0   0   0   1
   1   0  -1   1   0   1   0  -1   0   0   0   0   1
   1   0  -1   1   0   1   0  -1   0   1   0  -1   2
#for each IR: size of unit cell of isotropy subgroup
!isoSubgroupCellSize
       1       1       1       1       1       1       2       2       2       2
       2       2       2       2       2       2
#for each IR: number of degrees of freedom in order parameter
!orderParamFree
  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
#for each IR: order parameter
!orderParam
   1.00000000   1.00000000  -1.73205081   0.00000000   0.00000000   1.00000000
   1.00000000   1.00000000   0.57735027   0.00000000   1.00000000   0.00000000
   1.00000000  -1.00000000   0.00000000   1.00000000   1.00000000   0.00000000
   1.00000000   1.00000000   0.00000000   1.00000000  -1.00000000   0.00000000
   1.00000000   1.00000000   0.00000000   0.00000000   0.00000000   0.00000000
   1.00000000  -1.00000000   0.00000000   0.00000000   0.00000000   0.00000000
   0.00000000   1.00000000   0.00000000   0.00000000   1.00000000   0.00000000
   0.00000000   1.00000000   0.00000000   0.00000000   1.00000000   0.00000000
#for each IR: index of isotropy subgroup
!isoSubgroupIndex
       1       3       6       2       6       6      12      12      12      12
      12      12       6       6       6       6
#for each IR: number of incommensurate modulations
!irrepModCount
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0
!irrepIndepModCount
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       0       0
#for each IR: incommensurate modulations involved
!irrepMod

#IR for each displacive mode
!displaciveModeIrrep
     8    11     7     8    11    13    14
#IR of wyckoff point group for each displacive mode
!displaciveModePGIrrep
  4526  4526  2470  2470  2470  2468  2470
#IR for each magnetic mode
!magneticModeIrrep
     6     9    12
#IR of wyckoff point group for each magnetic mode
!magneticModePGIrrep
  4521  4521  4521
#IR for each strain mode
!strainModeIrrep
     1     2     3
#scale for each displacive mode
!displaciveModeScale
   2.00000000   2.00000000   2.82842712   2.82842712   2.00000000   2.82842712
   2.82842712
#normalization for each displacive mode
!displaciveModeNorm
   0.08971615   0.08971615   0.06343890   0.06343890   0.08971615   0.04485807
   0.04485807
#scale for each magnetic mode
!magneticModeScale
   8.00000000   8.00000000   8.00000000
#normalization for each magnetic mode
!magneticModeNorm
   0.06343890   0.08971615   0.08971615
#normalization for each strain mode
!strainModeNorm
   0.57735027   0.81649658   1.41421356
#lattice parameters of subgroup
!subgroupLattParam
   5.57313281   7.88160000   5.57313281  90.00000000  90.00000000  90.00000000
#lattice basis vectors and origin of parent wrt subgroup
!parentBasisOrigin
   0.50000000   0.00000000   0.50000000   0.00000000   0.50000000   0.00000000
  -0.50000000   0.00000000   0.50000000   0.00000000   0.00000000  -0.50000000
#nearest neighbor distance
!NearDistance
   1.97040000
#components of each strain mode
!strainModes
   1.00000000   1.00000000   1.00000000   0.00000000   0.00000000   0.00000000
  -0.50000000   1.00000000  -0.50000000   0.00000000   0.00000000   0.00000000
   0.00000000   0.00000000   0.00000000   0.00000000   1.00000000   0.00000000
#subgroup wyckoff position of each atom in applet
!subgroupWyckoff
     1     1     1     1     1     1     1     1     1     1     1     1
     1     1     1     1     1     1     1     1     1     1     1     1
     1     1     1     1     1     1     2     2     2     2     1     1
     1     1     2     2     2     2
#position of each atom in applet
!atomPos
   0.000000000000   0.250000000000   0.000000000000
   0.000000000000   0.750000000000   0.000000000000
   0.500000000000   0.250000000000   0.500000000000
   0.500000000000   0.750000000000   0.500000000000
   0.000000000000   0.250000000000   1.000000000000
   1.000000000000   0.250000000000   0.000000000000
   1.000000000000   0.250000000000   1.000000000000
   0.000000000000   0.750000000000   1.000000000000
   1.000000000000   0.750000000000   0.000000000000
   1.000000000000   0.750000000000   1.000000000000
   0.000000000000   0.000000000000   0.500000000000
   0.000000000000   0.500000000000   0.500000000000
   0.500000000000   0.000000000000   0.000000000000
   0.500000000000   0.500000000000   0.000000000000
   0.000000000000   1.000000000000   0.500000000000
   1.000000000000   0.000000000000   0.500000000000
   1.000000000000   1.000000000000   0.500000000000
   1.000000000000   0.500000000000   0.500000000000
   0.500000000000   0.000000000000   1.000000000000
   0.500000000000   1.000000000000   0.000000000000
   0.500000000000   1.000000000000   1.000000000000
   0.500000000000   0.500000000000   1.000000000000
   0.250000000000   0.000000000000   0.750000000000
   0.250000000000   0.500000000000   0.750000000000
   0.750000000000   0.000000000000   0.250000000000
   0.750000000000   0.500000000000   0.250000000000
   0.750000000000   0.000000000000   0.750000000000
   0.750000000000   0.500000000000   0.750000000000
   0.250000000000   0.000000000000   0.250000000000
   0.250000000000   0.500000000000   0.250000000000
   0.000000000000   0.250000000000   0.500000000000
   0.000000000000   0.750000000000   0.500000000000
   0.500000000000   0.250000000000   0.000000000000
   0.500000000000   0.750000000000   0.000000000000
   0.250000000000   1.000000000000   0.750000000000
   0.750000000000   1.000000000000   0.250000000000
   0.750000000000   1.000000000000   0.750000000000
   0.250000000000   1.000000000000   0.250000000000
   1.000000000000   0.250000000000   0.500000000000
   1.000000000000   0.750000000000   0.500000000000
   0.500000000000   0.250000000000   1.000000000000
   0.500000000000   0.750000000000   1.000000000000
#for each displacive mode:  displacement of each atom
!displaciveMode
   0.000000000000   0.000000000000   0.089716146618
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
  -0.044858073309   0.000000000000  -0.044858073309
   0.044858073309   0.000000000000  -0.044858073309
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
  -0.044858073309   0.000000000000  -0.044858073309
   0.044858073309   0.000000000000  -0.044858073309
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.044858073309   0.000000000000   0.044858073309
  -0.044858073309   0.000000000000   0.044858073309
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.044858073309   0.000000000000   0.044858073309
  -0.044858073309   0.000000000000   0.044858073309
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
  -0.044858073309   0.000000000000   0.044858073309
   0.044858073309   0.000000000000   0.044858073309
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
  -0.044858073309   0.000000000000   0.044858073309
   0.044858073309   0.000000000000   0.044858073309
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.044858073309   0.000000000000  -0.044858073309
  -0.044858073309   0.000000000000  -0.044858073309
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.044858073309   0.000000000000  -0.044858073309
  -0.044858073309   0.000000000000  -0.044858073309
   0.000000000000   0.000000000000  -0.063438895656
   0.000000000000   0.000000000000   0.063438895656
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.063438895656
   0.000000000000   0.000000000000  -0.063438895656
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.063438895656
   0.000000000000   0.000000000000  -0.063438895656
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.063438895656
   0.000000000000   0.000000000000   0.063438895656
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
  -0.044858073309   0.000000000000  -0.044858073309
   0.044858073309   0.000000000000  -0.044858073309
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.044858073309   0.000000000000   0.044858073309
  -0.044858073309   0.000000000000   0.044858073309
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
  -0.044858073309   0.000000000000   0.044858073309
   0.044858073309   0.000000000000   0.044858073309
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000  -0.031719447828   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.044858073309   0.000000000000  -0.044858073309
  -0.044858073309   0.000000000000  -0.044858073309
   0.000000000000   0.000000000000  -0.063438895656
   0.000000000000   0.000000000000   0.063438895656
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.063438895656
   0.000000000000   0.000000000000  -0.063438895656
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.063438895656
   0.000000000000   0.000000000000  -0.063438895656
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.063438895656
   0.000000000000   0.000000000000   0.063438895656
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
#for each magnetic mode:  magnetic moment of each atom
!magneticMode
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
   0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000  -0.089716146618
  -0.089716146618   0.000000000000   0.000000000000
   0.000000000000   0.063438895656   0.000000000000
   0.000000000000   0.000000000000   0.089716146618
   0.089716146618   0.000000000000   0.000000000000
!end modesFile

#atoms file
!begin atomsFile
   5.74610   7.66370   5.53330  90.00000  90.00000  90.00000
La                  La
   0.05130   0.25000  -0.00950
Mn                  Mn
   0.00000   0.00000   0.50000
O1                  O
   0.48490   0.25000   0.07770
O2                  O
   0.30850   0.04080   0.72270
!end atomsFile
