!begin distortionFile
#version of isodistort
!isodistortVersion
6.7.2               
#do not hide new rotations feature
!hideRotationsFalse
#string containing parent space group
!parentString
191 P6/mmm     D6h-1
#string containing lattice parameters of parent
!lattParamString
a=2.71500, b=2.71500, c=6.00000, alpha=90.00000, beta=90.00000, gamma=120.00000
#for each wyckoff position: string
!wyckoffString
1b (0,0,1/2)
#for each IR: k vector string
!kvecString
LD (a,a,0), a=0.10000 (2 incommensurate modulations/3 arms)
LD (a,a,0), a=0.10000 (2 incommensurate modulations/3 arms)
#for each IR: IR string
!irrepString
mLD3
mLD4
#string containing order parameter and subgroup
!orderParamString
P-P (a,0;a,0;a,0|b,0;b,0;b,0) 177.2.83.6.m153.1 P62'2'(a,a,0)000(-2a,a,0)000, basis={(1,0,0,0,0),(0,1,0,0,0),(0,0,1,0,0),(0,0,0,1,1),(0,0,0,0,1)}, origin=(0,0,0,0,0), s=1, i=2, k-active= (0.100,0.100,0),(-0.100,0.200,0),(-0.200,0.100,0);(0.100,0.100,0),(-0.100,0.200,0),(-0.200,0.100,0)
#space group setting of parent
!parentSetting
287
#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
    2.715000    2.715000    6.000000   90.000000   90.000000  120.000000
#number of wyckoff positions
!wyckoffCount
  1
#for each wyckoff position: position number
!wyckoffNumber
  2
#for each wyckoff position: type of atom
!wyckoffAtomType
  1
#for each wyckoff position: wyckoff position symbol
!wyckoffPos
Fe
#for each wyckoff position: symbol for type of atom
!wyckoffAtom
Fe
#for each wyckoff position: position parameters
!wyckoffParam
    0.000000    0.000000    0.000000
#for each wyckoff position: occupation
!wyckoffOccupation
    1.000000
#include pivot atoms
!includePivot
 F
#for each wyckoff position:  include displacive distortions
!includeDisplacive
 T
#for each wyckoff position:  include ordering distortions
!includeOrdering
 T
#for each wyckoff position:  include magnetic distortions
!includeMagnetic
 T
#for each wyckoff position:  include rotational distortions
!includeRotational
 F
#for each wyckoff position:  include ellipsoidal distortions
!includeEllipsoidal
 F
#include strain distortions
!includeStrain
 T
#version of irrep matrices
!irrepVersion
3
#number of primary IRs
!irrepCount
2
#for each IR: k vector number in little database
!kvecNumber
   3   3
#for each IR: k vector parameters
!kvecParam
    1    0    0   10    1    0    0   10
#for each IR: number of incommensurate modulations
!kvecModCount
 2 2
#for each IR: IR number in little database
!irrepNumber
  8675  8676
#for each IR: magnetic or not
!irrepMagnetic
 T T
#isotropy subgroup number
!isoNumber
    2
#space group of isotropy subgroup
!subgroup
 62446
#name of file containing isotropy subgroups
!isoFileName
d2867501.iso
#name of file containing modes
!modesFileName
isodistort_56273.iso 
#maximum number of displacive modes for a single wyckoff position
!maxDisplaciveModes
     1
#for each displacive mode in each wyckoff position: mode coefficient
!displaciveModesCoef
    0.000000
#maximum number of ordering modes for a single wyckoff position
!maxOrderingModes
     2
#for each ordering mode in each wyckoff position: mode coefficient
!orderingModesCoef
    0.000000    0.000000
#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
#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
    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
#atomic radius in applet
!atomicRadius
    0.400000
#maximum bond length in applet
!maxBondLength
    2.500000
#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 ordering mode coefficient in applet
!maxOrderingModeCoef
    1.000000
#maximum magnetic mode coefficient in applet
!maxMagneticModeCoef
    1.500000
#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
     121
#maximum number of displacive modes for each wyckoff position
!maxDisplaciveModes
   1
#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
   2
#number of IRs
!irrepCount
   8
#for each wyckoff position: number of atoms in unit cell
!atomCount
       1
#for each wyckoff position: number of atoms in applet
!atomCountApplet
     121
#for each wyckoff position: number of displacive modes
!displaciveModesCount
       1
#for each wyckoff position: number of magnetic modes
!magneticModesCount
       3
#for each wyckoff position: number of rotational modes
!rotationalModesCount
       0
#for each wyckoff position: number of ellipsoidal modes
!ellipsoidalModesCount
       0
#for each wyckoff position: number of ordering modes
!orderingModesCount
       2
#number of strain modes
!strainModesCount
       2
#for each wyckoff position: number of wyckoff positions in subgroup
!wyckoffSubgroupCount
       1
#number of incommensurate modulations
!modCount
3
#size of subgroup unit cell
!subgroupCellSize
  1
#for each IR: IR number
!irrepNumber
  8675  8676  8655  8661  8656  8662  8673  8674
#for each IR: dimension of matrix
!irrepDim
  6  6  1  1  1  1  6  6
#for each IR: magnetic or not
!irrepMagnetic
 T T F F T T F F
#for each IR: k vector parameters
!kvecParam
       1       0       0      10       1       0       0      10       0       0
       0       0       0       0       0       0       0       0       0       0
       0       0       0       0       1       0       0      10       1       0
       0      10
#for each IR: isotropy subgroup
!isoSubgroup
  62844  62849    191    177   1470   1465   4095   4038
#for each IR:  lattice basis vector and origin for isotropy subgroup
!isoBasisOrigin
   0   0   0   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   1   1   0   0   0   1   0   0   0   1
   0  -1   0   1   1   0   0   0   1   0   0   0   1
   0  -1   0   1   1   0   0   0   1   0   0   0   1
   0  -1   0   1   1   0   0   0   1   0   0   0   1
   0   0   0   0   0   0   0   0   0   0   0   0   0
   0   0   0   0   0   0   0   0   0   0   0   0   0
#for each IR: size of unit cell of isotropy subgroup
!isoSubgroupCellSize
       1       1       1       1       1       1       1       1
#for each IR: number of degrees of freedom in order parameter
!orderParamFree
  1  1  1  1  1  1  1  1
#for each IR: order parameter
!orderParam
   1.00000000   0.00000000   1.00000000   0.00000000   1.00000000   0.00000000
   1.00000000   0.00000000   1.00000000   0.00000000   1.00000000   0.00000000
   1.00000000   1.00000000   1.00000000   1.00000000   1.00000000   0.00000000
   1.00000000   0.00000000   1.00000000   0.00000000   1.00000000   0.00000000
   1.00000000   0.00000000   1.00000000   0.00000000
#for each IR: index of isotropy subgroup
!isoSubgroupIndex
       2       2       1       2       2       2       1       2
#for each IR: number of incommensurate modulations
!irrepModCount
       3       3       0       0       0       0       3       3
!irrepIndepModCount
       2       2       0       0       0       0       2       2
#for each IR: incommensurate modulations involved
!irrepMod
 T T T T T T F F F F F F F F F F F F T T T F F F
#for each incommensurate IR: superspace group number
!irrepSSGNum
191.2.83.7.m235.1
191.2.83.7.m240.1
191.2.83.7
177.2.83.6
#for each incommensurate IR: superspace group label
!irrepSSGLabel
P6/m'mm(a,a,0)0000(-2a,a,0)0000
P6/mm'm'(a,a,0)0000(-2a,a,0)0000
P6/mmm(a,a,0)0000(-2a,a,0)0000
P622(a,a,0)000(-2a,a,0)000
#for each incommensurate IR: lattice basis vector and origin for isotropy subgroup
!isoSSGBasisOrigin
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   0   0   1
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   0   0   1
   0  -1   0   0   0   1   1   0   0   0   0   0   1   0   0   0   0   0   1   0
   0   0   0   1   1   0   0   0   0   0   1
   0  -1   0   0   0   1   1   0   0   0   0   0   1   0   0   0   0   0   1   0
   0   0   0   1   1   0   0   0   0   0   1
#IR for each displacive mode
!displaciveModeIrrep
     7
#IR of wyckoff point group for each displacive mode
!displaciveModePGIrrep
  3966
#IR for each magnetic mode
!magneticModeIrrep
     1     2     5
#IR of wyckoff point group for each magnetic mode
!magneticModePGIrrep
  3960  3956  3956
#IR for each ordering mode
!orderingModeIrrep
     3     7
#IR of wyckoff point group for each ordering mode
!orderingModePGIrrep
  3955  3955
#IR for each strain mode
!strainModeIrrep
     3     3
#scale for each displacive mode
!displaciveModeScale
   0.69672441
#normalization for each displacive mode
!displaciveModeNorm
   0.30073539
#scale for each magnetic mode
!magneticModeScale
   2.78689763   1.63299316   4.00000000
#normalization for each magnetic mode
!magneticModeNorm
   0.34725932   0.13608276   0.16666667
#scale for each ordering mode
!orderingModeScale
   1.00000000   0.40824829
#normalization for each ordering mode
!orderingModeNorm
   1.00000000   0.81649658
#normalization for each strain mode
!strainModeNorm
   0.70710678   1.00000000
#lattice parameters of subgroup
!subgroupLattParam
   2.71500000   2.71500000   6.00000000  90.00000000  90.00000000 120.00000000
#lattice basis vectors and origin of parent wrt subgroup
!parentBasisOrigin
   1.00000000   0.00000000   0.00000000   0.00000000   1.00000000   0.00000000
   0.00000000   0.00000000   1.00000000   0.00000000   0.00000000   0.00000000
#nearest neighbor distance
!NearDistance
   2.71500000
#components of each strain mode
!strainModes
   1.00000000   1.00000000   0.00000000   0.00000000   0.00000000   0.00000000
   0.00000000   0.00000000   1.00000000   0.00000000   0.00000000   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     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
     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     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
     1
#position of each atom in applet
!atomPos
   0.000000000000   0.000000000000   0.500000000000
   1.000000000000   0.000000000000   0.500000000000
   2.000000000000   0.000000000000   0.500000000000
   3.000000000000   0.000000000000   0.500000000000
   4.000000000000   0.000000000000   0.500000000000
   5.000000000000   0.000000000000   0.500000000000
   6.000000000000   0.000000000000   0.500000000000
   7.000000000000   0.000000000000   0.500000000000
   8.000000000000   0.000000000000   0.500000000000
   9.000000000000   0.000000000000   0.500000000000
   0.000000000000   1.000000000000   0.500000000000
   1.000000000000   1.000000000000   0.500000000000
   2.000000000000   1.000000000000   0.500000000000
   3.000000000000   1.000000000000   0.500000000000
   4.000000000000   1.000000000000   0.500000000000
   5.000000000000   1.000000000000   0.500000000000
   6.000000000000   1.000000000000   0.500000000000
   7.000000000000   1.000000000000   0.500000000000
   8.000000000000   1.000000000000   0.500000000000
   9.000000000000   1.000000000000   0.500000000000
   0.000000000000   2.000000000000   0.500000000000
   1.000000000000   2.000000000000   0.500000000000
   2.000000000000   2.000000000000   0.500000000000
   3.000000000000   2.000000000000   0.500000000000
   4.000000000000   2.000000000000   0.500000000000
   5.000000000000   2.000000000000   0.500000000000
   6.000000000000   2.000000000000   0.500000000000
   7.000000000000   2.000000000000   0.500000000000
   8.000000000000   2.000000000000   0.500000000000
   9.000000000000   2.000000000000   0.500000000000
   0.000000000000   3.000000000000   0.500000000000
   1.000000000000   3.000000000000   0.500000000000
   2.000000000000   3.000000000000   0.500000000000
   3.000000000000   3.000000000000   0.500000000000
   4.000000000000   3.000000000000   0.500000000000
   5.000000000000   3.000000000000   0.500000000000
   6.000000000000   3.000000000000   0.500000000000
   7.000000000000   3.000000000000   0.500000000000
   8.000000000000   3.000000000000   0.500000000000
   9.000000000000   3.000000000000   0.500000000000
   0.000000000000   4.000000000000   0.500000000000
   1.000000000000   4.000000000000   0.500000000000
   2.000000000000   4.000000000000   0.500000000000
   3.000000000000   4.000000000000   0.500000000000
   4.000000000000   4.000000000000   0.500000000000
   5.000000000000   4.000000000000   0.500000000000
   6.000000000000   4.000000000000   0.500000000000
   7.000000000000   4.000000000000   0.500000000000
   8.000000000000   4.000000000000   0.500000000000
   9.000000000000   4.000000000000   0.500000000000
   0.000000000000   5.000000000000   0.500000000000
   1.000000000000   5.000000000000   0.500000000000
   2.000000000000   5.000000000000   0.500000000000
   3.000000000000   5.000000000000   0.500000000000
   4.000000000000   5.000000000000   0.500000000000
   5.000000000000   5.000000000000   0.500000000000
   6.000000000000   5.000000000000   0.500000000000
   7.000000000000   5.000000000000   0.500000000000
   8.000000000000   5.000000000000   0.500000000000
   9.000000000000   5.000000000000   0.500000000000
   0.000000000000   6.000000000000   0.500000000000
   1.000000000000   6.000000000000   0.500000000000
   2.000000000000   6.000000000000   0.500000000000
   3.000000000000   6.000000000000   0.500000000000
   4.000000000000   6.000000000000   0.500000000000
   5.000000000000   6.000000000000   0.500000000000
   6.000000000000   6.000000000000   0.500000000000
   7.000000000000   6.000000000000   0.500000000000
   8.000000000000   6.000000000000   0.500000000000
   9.000000000000   6.000000000000   0.500000000000
   0.000000000000   7.000000000000   0.500000000000
   1.000000000000   7.000000000000   0.500000000000
   2.000000000000   7.000000000000   0.500000000000
   3.000000000000   7.000000000000   0.500000000000
   4.000000000000   7.000000000000   0.500000000000
   5.000000000000   7.000000000000   0.500000000000
   6.000000000000   7.000000000000   0.500000000000
   7.000000000000   7.000000000000   0.500000000000
   8.000000000000   7.000000000000   0.500000000000
   9.000000000000   7.000000000000   0.500000000000
   0.000000000000   8.000000000000   0.500000000000
   1.000000000000   8.000000000000   0.500000000000
   2.000000000000   8.000000000000   0.500000000000
   3.000000000000   8.000000000000   0.500000000000
   4.000000000000   8.000000000000   0.500000000000
   5.000000000000   8.000000000000   0.500000000000
   6.000000000000   8.000000000000   0.500000000000
   7.000000000000   8.000000000000   0.500000000000
   8.000000000000   8.000000000000   0.500000000000
   9.000000000000   8.000000000000   0.500000000000
   0.000000000000   9.000000000000   0.500000000000
   1.000000000000   9.000000000000   0.500000000000
   2.000000000000   9.000000000000   0.500000000000
   3.000000000000   9.000000000000   0.500000000000
   4.000000000000   9.000000000000   0.500000000000
   5.000000000000   9.000000000000   0.500000000000
   6.000000000000   9.000000000000   0.500000000000
   7.000000000000   9.000000000000   0.500000000000
   8.000000000000   9.000000000000   0.500000000000
   9.000000000000   9.000000000000   0.500000000000
   0.000000000000  10.000000000000   0.500000000000
  10.000000000000   0.000000000000   0.500000000000
  10.000000000000  10.000000000000   0.500000000000
   1.000000000000  10.000000000000   0.500000000000
   2.000000000000  10.000000000000   0.500000000000
   3.000000000000  10.000000000000   0.500000000000
   4.000000000000  10.000000000000   0.500000000000
   5.000000000000  10.000000000000   0.500000000000
   6.000000000000  10.000000000000   0.500000000000
   7.000000000000  10.000000000000   0.500000000000
   8.000000000000  10.000000000000   0.500000000000
   9.000000000000  10.000000000000   0.500000000000
  10.000000000000   1.000000000000   0.500000000000
  10.000000000000   2.000000000000   0.500000000000
  10.000000000000   3.000000000000   0.500000000000
  10.000000000000   4.000000000000   0.500000000000
  10.000000000000   5.000000000000   0.500000000000
  10.000000000000   6.000000000000   0.500000000000
  10.000000000000   7.000000000000   0.500000000000
  10.000000000000   8.000000000000   0.500000000000
  10.000000000000   9.000000000000   0.500000000000
#for each displacive mode:  displacement of each atom
!displaciveMode
   0.000000000000  -0.000000000000   0.000000000000
   0.462784177768  -0.000000000000   0.000000000000
   0.462784177768  -0.000000000000   0.000000000000
   0.109248524865   0.000000000000   0.000000000000
  -0.109248524865   0.000000000000   0.000000000000
  -0.000000000000   0.000000000000   0.000000000000
   0.109248524865  -0.000000000000   0.000000000000
  -0.109248524865  -0.000000000000   0.000000000000
  -0.462784177768   0.000000000000   0.000000000000
  -0.462784177768   0.000000000000   0.000000000000
  -0.000000000000   0.462784177768   0.000000000000
   0.462784177768   0.462784177768   0.000000000000
   0.572032702633   0.286016351316   0.000000000000
   0.176767826452  -0.000000000000   0.000000000000
  -0.286016351316  -0.286016351316   0.000000000000
  -0.353535652904  -0.462784177768   0.000000000000
  -0.109248524865  -0.462784177768   0.000000000000
   0.000000000000  -0.286016351316   0.000000000000
  -0.176767826452   0.000000000000   0.000000000000
  -0.286016351316   0.286016351316   0.000000000000
  -0.000000000000   0.462784177768   0.000000000000
   0.286016351316   0.572032702633   0.000000000000
   0.462784177768   0.462784177768   0.000000000000
   0.176767826452   0.176767826452   0.000000000000
  -0.353535652904  -0.176767826452   0.000000000000
  -0.572032702633  -0.462784177768   0.000000000000
  -0.286016351316  -0.572032702633   0.000000000000
   0.109248524865  -0.462784177768   0.000000000000
   0.176767826452  -0.176767826452   0.000000000000
  -0.000000000000   0.176767826452   0.000000000000
   0.000000000000   0.109248524865   0.000000000000
  -0.000000000000   0.176767826452   0.000000000000
   0.176767826452   0.176767826452   0.000000000000
   0.109248524865   0.109248524865   0.000000000000
  -0.286016351316   0.000000000000   0.000000000000
  -0.572032702633  -0.109248524865   0.000000000000
  -0.353535652904  -0.176767826452   0.000000000000
   0.176767826452  -0.176767826452   0.000000000000
   0.462784177768  -0.109248524865   0.000000000000
   0.286016351316  -0.000000000000   0.000000000000
   0.000000000000  -0.109248524865   0.000000000000
  -0.286016351316  -0.286016351316   0.000000000000
  -0.176767826452  -0.353535652904   0.000000000000
   0.000000000000  -0.286016351316   0.000000000000
  -0.109248524865  -0.109248524865   0.000000000000
  -0.353535652904   0.109248524865   0.000000000000
  -0.286016351316   0.286016351316   0.000000000000
   0.176767826452   0.353535652904   0.000000000000
   0.572032702633   0.286016351316   0.000000000000
   0.462784177768   0.109248524865   0.000000000000
   0.000000000000  -0.000000000000   0.000000000000
  -0.462784177768  -0.353535652904   0.000000000000
  -0.462784177768  -0.572032702633   0.000000000000
  -0.109248524865  -0.572032702633   0.000000000000
   0.109248524865  -0.353535652904   0.000000000000
  -0.000000000000  -0.000000000000   0.000000000000
  -0.109248524865   0.353535652904   0.000000000000
   0.109248524865   0.572032702633   0.000000000000
   0.462784177768   0.572032702633   0.000000000000
   0.462784177768   0.353535652904   0.000000000000
  -0.000000000000   0.109248524865   0.000000000000
  -0.462784177768  -0.109248524865   0.000000000000
  -0.572032702633  -0.286016351316   0.000000000000
  -0.176767826452  -0.353535652904   0.000000000000
   0.286016351316  -0.286016351316   0.000000000000
   0.353535652904  -0.109248524865   0.000000000000
   0.109248524865   0.109248524865   0.000000000000
  -0.000000000000   0.286016351316   0.000000000000
   0.176767826452   0.353535652904   0.000000000000
   0.286016351316   0.286016351316   0.000000000000
  -0.000000000000  -0.109248524865   0.000000000000
  -0.286016351316   0.000000000000   0.000000000000
  -0.462784177768   0.109248524865   0.000000000000
  -0.176767826452   0.176767826452   0.000000000000
   0.353535652904   0.176767826452   0.000000000000
   0.572032702633   0.109248524865   0.000000000000
   0.286016351316  -0.000000000000   0.000000000000
  -0.109248524865  -0.109248524865   0.000000000000
  -0.176767826452  -0.176767826452   0.000000000000
   0.000000000000  -0.176767826452   0.000000000000
   0.000000000000  -0.462784177768   0.000000000000
   0.000000000000  -0.176767826452   0.000000000000
  -0.176767826452   0.176767826452   0.000000000000
  -0.109248524865   0.462784177768   0.000000000000
   0.286016351316   0.572032702633   0.000000000000
   0.572032702633   0.462784177768   0.000000000000
   0.353535652904   0.176767826452   0.000000000000
  -0.176767826452  -0.176767826452   0.000000000000
  -0.462784177768  -0.462784177768   0.000000000000
  -0.286016351316  -0.572032702633   0.000000000000
   0.000000000000  -0.462784177768   0.000000000000
   0.286016351316  -0.286016351316   0.000000000000
   0.176767826452   0.000000000000   0.000000000000
  -0.000000000000   0.286016351316   0.000000000000
   0.109248524865   0.462784177768   0.000000000000
   0.353535652904   0.462784177768   0.000000000000
   0.286016351316   0.286016351316   0.000000000000
  -0.176767826452   0.000000000000   0.000000000000
  -0.572032702633  -0.286016351316   0.000000000000
  -0.462784177768  -0.462784177768   0.000000000000
   0.000000000000  -0.000000000000   0.000000000000
  -0.000000000000  -0.000000000000   0.000000000000
  -0.000000000000  -0.000000000000   0.000000000000
   0.462784177768  -0.000000000000   0.000000000000
   0.462784177768  -0.000000000000   0.000000000000
   0.109248524865   0.000000000000   0.000000000000
  -0.109248524865   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
   0.109248524865  -0.000000000000   0.000000000000
  -0.109248524865  -0.000000000000   0.000000000000
  -0.462784177768   0.000000000000   0.000000000000
  -0.462784177768   0.000000000000   0.000000000000
  -0.000000000000   0.462784177768   0.000000000000
  -0.000000000000   0.462784177768   0.000000000000
   0.000000000000   0.109248524865   0.000000000000
   0.000000000000  -0.109248524865   0.000000000000
   0.000000000000   0.000000000000   0.000000000000
  -0.000000000000   0.109248524865   0.000000000000
  -0.000000000000  -0.109248524865   0.000000000000
   0.000000000000  -0.462784177768   0.000000000000
   0.000000000000  -0.462784177768   0.000000000000
#for each magnetic mode:  magnetic moment of each atom
!magneticMode
  -0.000000000000  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.408248290464
   0.000000000000   0.000000000000   0.166666666667
   0.267188569611   0.534377139222   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
   0.267188569611   0.534377139222   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
   0.063074665239   0.126149330478   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
  -0.063074665239  -0.126149330478   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
  -0.000000000000  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.063074665239   0.126149330478   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
  -0.063074665239  -0.126149330478   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
  -0.267188569611  -0.534377139222   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
  -0.267188569611  -0.534377139222   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
  -0.534377139222  -0.267188569611   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
  -0.267188569611   0.267188569611   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
  -0.000000000000   0.495394852275   0.000000000000
   0.000000000000   0.000000000000   0.051978990369
   0.000000000000   0.000000000000   0.166666666667
   0.102056952186   0.204113904372   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.165131617425  -0.165131617425   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.330263234850  -0.141039239133   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
   0.471302473983   0.141039239133   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
   0.330263234850   0.165131617425   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.102056952186  -0.204113904372   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.495394852275  -0.495394852275   0.000000000000
   0.000000000000   0.000000000000   0.051978990369
   0.000000000000   0.000000000000   0.166666666667
  -0.534377139222  -0.267188569611   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
  -0.495394852275   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.051978990369
   0.000000000000   0.000000000000   0.166666666667
  -0.267188569611   0.267188569611   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
  -0.102056952186   0.102056952186   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.000000000000  -0.306170856558   0.000000000000
   0.000000000000   0.000000000000  -0.084103773119
   0.000000000000   0.000000000000   0.166666666667
   0.204113904372  -0.393337900089   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
   0.495394852275  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.220186536607
   0.000000000000   0.000000000000   0.166666666667
   0.597451804461   0.393337900089   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
   0.306170856558   0.306170856558   0.000000000000
   0.000000000000   0.000000000000  -0.084103773119
   0.000000000000   0.000000000000   0.166666666667
  -0.204113904372  -0.102056952186   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.126149330478  -0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
  -0.204113904372  -0.102056952186   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.102056952186   0.102056952186   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.063074665239   0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
  -0.165131617425  -0.330263234850   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.204113904372  -0.597451804461   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
   0.000000000000  -0.306170856558   0.000000000000
   0.000000000000   0.000000000000   0.356269300094
   0.000000000000   0.000000000000   0.166666666667
   0.306170856558   0.306170856558   0.000000000000
   0.000000000000   0.000000000000   0.356269300094
   0.000000000000   0.000000000000   0.166666666667
   0.393337900089   0.597451804461   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
   0.165131617425   0.330263234850   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.126149330478   0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
   0.165131617425  -0.165131617425   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.306170856558  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.084103773119
   0.000000000000   0.000000000000   0.166666666667
   0.330263234850   0.165131617425   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.063074665239  -0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
  -0.330263234850  -0.471302473983   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
  -0.495394852275  -0.495394852275   0.000000000000
   0.000000000000   0.000000000000   0.220186536607
   0.000000000000   0.000000000000   0.166666666667
  -0.306170856558   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.356269300094
   0.000000000000   0.000000000000   0.166666666667
  -0.000000000000   0.495394852275   0.000000000000
   0.000000000000   0.000000000000   0.220186536607
   0.000000000000   0.000000000000   0.166666666667
   0.141039239133   0.471302473983   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.141039239133  -0.330263234850   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
   0.393337900089  -0.204113904372   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
   0.597451804461   0.204113904372   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
   0.471302473983   0.330263234850   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
   0.000000000000  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.471302473983  -0.330263234850   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
  -0.597451804461  -0.204113904372   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
  -0.393337900089   0.204113904372   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
  -0.141039239133   0.330263234850   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
  -0.126149330478  -0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
  -0.141039239133  -0.471302473983   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
   0.000000000000  -0.495394852275   0.000000000000
   0.000000000000   0.000000000000   0.220186536607
   0.000000000000   0.000000000000   0.166666666667
   0.306170856558  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.356269300094
   0.000000000000   0.000000000000   0.166666666667
   0.495394852275   0.495394852275   0.000000000000
   0.000000000000   0.000000000000   0.220186536607
   0.000000000000   0.000000000000   0.166666666667
   0.330263234850   0.471302473983   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
  -0.063074665239   0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
  -0.330263234850  -0.165131617425   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.306170856558   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.084103773119
   0.000000000000   0.000000000000   0.166666666667
  -0.165131617425   0.165131617425   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.126149330478   0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
  -0.165131617425  -0.330263234850   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.393337900089  -0.597451804461   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
  -0.306170856558  -0.306170856558   0.000000000000
   0.000000000000   0.000000000000   0.356269300094
   0.000000000000   0.000000000000   0.166666666667
  -0.000000000000   0.306170856558   0.000000000000
   0.000000000000   0.000000000000   0.356269300094
   0.000000000000   0.000000000000   0.166666666667
   0.204113904372   0.597451804461   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
   0.165131617425   0.330263234850   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.063074665239  -0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
   0.102056952186  -0.102056952186   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.204113904372   0.102056952186   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.534377139222   0.267188569611   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
   0.204113904372   0.102056952186   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.306170856558  -0.306170856558   0.000000000000
   0.000000000000   0.000000000000  -0.084103773119
   0.000000000000   0.000000000000   0.166666666667
  -0.597451804461  -0.393337900089   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
  -0.495394852275   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.220186536607
   0.000000000000   0.000000000000   0.166666666667
  -0.204113904372   0.393337900089   0.000000000000
   0.000000000000   0.000000000000   0.110093268303
   0.000000000000   0.000000000000   0.166666666667
  -0.000000000000   0.306170856558   0.000000000000
   0.000000000000   0.000000000000  -0.084103773119
   0.000000000000   0.000000000000   0.166666666667
   0.102056952186  -0.102056952186   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.267188569611  -0.267188569611   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
   0.495394852275  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.051978990369
   0.000000000000   0.000000000000   0.166666666667
   0.534377139222   0.267188569611   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
   0.495394852275   0.495394852275   0.000000000000
   0.000000000000   0.000000000000   0.051978990369
   0.000000000000   0.000000000000   0.166666666667
   0.102056952186   0.204113904372   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.330263234850  -0.165131617425   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.471302473983  -0.141039239133   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
  -0.330263234850   0.141039239133   0.000000000000
   0.000000000000   0.000000000000  -0.042051886559
   0.000000000000   0.000000000000   0.166666666667
  -0.165131617425   0.165131617425   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.102056952186  -0.204113904372   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.000000000000  -0.495394852275   0.000000000000
   0.000000000000   0.000000000000   0.051978990369
   0.000000000000   0.000000000000   0.166666666667
   0.267188569611  -0.267188569611   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.408248290464
   0.000000000000   0.000000000000   0.166666666667
  -0.000000000000  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.408248290464
   0.000000000000   0.000000000000   0.166666666667
   0.000000000000  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000   0.408248290464
   0.000000000000   0.000000000000   0.166666666667
   0.267188569611   0.534377139222   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
   0.267188569611   0.534377139222   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
   0.063074665239   0.126149330478   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
  -0.063074665239  -0.126149330478   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
  -0.000000000000  -0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
   0.063074665239   0.126149330478   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
  -0.063074665239  -0.126149330478   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
  -0.267188569611  -0.534377139222   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
  -0.267188569611  -0.534377139222   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
  -0.534377139222  -0.267188569611   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
  -0.534377139222  -0.267188569611   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
  -0.126149330478  -0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
   0.126149330478   0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
   0.000000000000   0.000000000000   0.000000000000
   0.000000000000   0.000000000000  -0.136082763488
   0.000000000000   0.000000000000   0.166666666667
  -0.126149330478  -0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.178134650047
   0.000000000000   0.000000000000   0.166666666667
   0.126149330478   0.063074665239   0.000000000000
   0.000000000000   0.000000000000  -0.194197041422
   0.000000000000   0.000000000000   0.166666666667
   0.534377139222   0.267188569611   0.000000000000
   0.000000000000   0.000000000000  -0.025989495185
   0.000000000000   0.000000000000   0.166666666667
   0.534377139222   0.267188569611   0.000000000000
   0.000000000000   0.000000000000   0.262238423166
   0.000000000000   0.000000000000   0.166666666667
#for each ordering mode:  change in occupation of each atom
!orderingMode
   1.000000000000   2.449489742783   1.000000000000
   1.573430538995   1.000000000000  -0.155936971108
   1.000000000000  -1.165182248531   1.000000000000
  -1.068807900283   1.000000000000  -0.816496580928
   1.000000000000  -1.068807900283   1.000000000000
  -1.165182248531   1.000000000000  -0.155936971108
   1.000000000000   1.573430538995   1.000000000000
   1.573430538995   1.000000000000   1.573430538995
   1.000000000000   0.311873942216   1.000000000000
  -0.816496580928   1.000000000000  -0.816496580928
   1.000000000000  -0.252311319356   1.000000000000
  -0.252311319356   1.000000000000  -0.816496580928
   1.000000000000  -0.816496580928   1.000000000000
   0.311873942216   1.000000000000  -0.155936971108
   1.000000000000   0.311873942216   1.000000000000
  -0.155936971108   1.000000000000  -0.816496580928
   1.000000000000  -0.504622638711   1.000000000000
   0.660559609820   1.000000000000   1.321119219639
   1.000000000000   0.660559609820   1.000000000000
  -0.504622638711   1.000000000000  -0.816496580928
   1.000000000000  -1.165182248531   1.000000000000
  -0.816496580928   1.000000000000  -0.816496580928
   1.000000000000  -1.165182248531   1.000000000000
  -0.816496580928   1.000000000000   0.660559609820
   1.000000000000   2.137615800567   1.000000000000
   2.137615800567   1.000000000000   0.660559609820
   1.000000000000  -0.816496580928   1.000000000000
  -1.068807900283   1.000000000000  -0.816496580928
   1.000000000000  -0.504622638711   1.000000000000
  -0.816496580928   1.000000000000  -1.068807900283
   1.000000000000  -0.252311319356   1.000000000000
   1.321119219639   1.000000000000   2.137615800567
   1.000000000000   1.321119219639   1.000000000000
  -0.252311319356   1.000000000000  -0.816496580928
   1.000000000000  -0.252311319356   1.000000000000
   0.660559609820   1.000000000000   0.660559609820
   1.000000000000  -0.252311319356   1.000000000000
  -0.816496580928   1.000000000000  -0.252311319356
   1.000000000000   0.660559609820   1.000000000000
   0.660559609820   1.000000000000  -0.252311319356
   1.000000000000  -1.068807900283   1.000000000000
  -0.252311319356   1.000000000000   1.321119219639
   1.000000000000   2.137615800567   1.000000000000
   1.321119219639   1.000000000000  -0.252311319356
   1.000000000000  -1.068807900283   1.000000000000
  -0.816496580928   1.000000000000  -0.504622638711
   1.000000000000  -0.816496580928   1.000000000000
  -1.165182248531   1.000000000000  -0.816496580928
   1.000000000000   0.660559609820   1.000000000000
   2.137615800567   1.000000000000   2.137615800567
   1.000000000000   0.660559609820   1.000000000000
  -0.816496580928   1.000000000000  -1.165182248531
   1.000000000000  -0.816496580928   1.000000000000
  -0.816496580928   1.000000000000  -0.155936971108
   1.000000000000  -0.816496580928   1.000000000000
  -0.504622638711   1.000000000000   0.660559609820
   1.000000000000   1.321119219639   1.000000000000
   0.660559609820   1.000000000000  -0.504622638711
   1.000000000000  -0.816496580928   1.000000000000
  -0.155936971108   1.000000000000   0.311873942216
   1.000000000000   1.573430538995   1.000000000000
   0.311873942216   1.000000000000  -0.816496580928
   1.000000000000  -0.816496580928   1.000000000000
  -0.252311319356   1.000000000000  -0.252311319356
   1.000000000000  -0.816496580928   1.000000000000
  -0.816496580928   1.000000000000   0.311873942216
   1.000000000000   1.573430538995   1.000000000000
   2.449489742783   1.000000000000   2.449489742783
   1.000000000000   2.449489742783   1.000000000000
   1.573430538995   1.000000000000  -0.155936971108
   1.000000000000  -1.165182248531   1.000000000000
  -1.068807900283   1.000000000000  -0.816496580928
   1.000000000000  -1.068807900283   1.000000000000
  -1.165182248531   1.000000000000  -0.155936971108
   1.000000000000   1.573430538995   1.000000000000
   1.573430538995   1.000000000000  -0.155936971108
   1.000000000000  -1.165182248531   1.000000000000
  -1.068807900283   1.000000000000  -0.816496580928
   1.000000000000  -1.068807900283   1.000000000000
  -1.165182248531   1.000000000000  -0.155936971108
   1.000000000000   1.573430538995
#each subgroup modulation vector in terms of the independent modulation vectors
!kvecsDependent
  1  0  0  0  1  0 -1 -1  0  0  0  0  0  0  0  0  0  0
#for each wyckoff position: number of translation cosets
!wyckoffCosetCount
  1
#for each atom in applet: atom in unit cell
!atomCoset
       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
       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
       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
       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
       1
#for each atom in applet: phase
!atomPhase
   0.000000000000
   0.100000000000
   0.200000000000
   0.300000000000
   0.400000000000
   0.500000000000
   0.600000000000
   0.700000000000
   0.800000000000
   0.900000000000
   0.100000000000
   0.200000000000
   0.300000000000
   0.400000000000
   0.500000000000
   0.600000000000
   0.700000000000
   0.800000000000
   0.900000000000
   1.000000000000
   0.200000000000
   0.300000000000
   0.400000000000
   0.500000000000
   0.600000000000
   0.700000000000
   0.800000000000
   0.900000000000
   1.000000000000
   1.100000000000
   0.300000000000
   0.400000000000
   0.500000000000
   0.600000000000
   0.700000000000
   0.800000000000
   0.900000000000
   1.000000000000
   1.100000000000
   1.200000000000
   0.400000000000
   0.500000000000
   0.600000000000
   0.700000000000
   0.800000000000
   0.900000000000
   1.000000000000
   1.100000000000
   1.200000000000
   1.300000000000
   0.500000000000
   0.600000000000
   0.700000000000
   0.800000000000
   0.900000000000
   1.000000000000
   1.100000000000
   1.200000000000
   1.300000000000
   1.400000000000
   0.600000000000
   0.700000000000
   0.800000000000
   0.900000000000
   1.000000000000
   1.100000000000
   1.200000000000
   1.300000000000
   1.400000000000
   1.500000000000
   0.700000000000
   0.800000000000
   0.900000000000
   1.000000000000
   1.100000000000
   1.200000000000
   1.300000000000
   1.400000000000
   1.500000000000
   1.600000000000
   0.800000000000
   0.900000000000
   1.000000000000
   1.100000000000
   1.200000000000
   1.300000000000
   1.400000000000
   1.500000000000
   1.600000000000
   1.700000000000
   0.900000000000
   1.000000000000
   1.100000000000
   1.200000000000
   1.300000000000
   1.400000000000
   1.500000000000
   1.600000000000
   1.700000000000
   1.800000000000
   1.000000000000
   1.000000000000
   2.000000000000
   1.100000000000
   1.200000000000
   1.300000000000
   1.400000000000
   1.500000000000
   1.600000000000
   1.700000000000
   1.800000000000
   1.900000000000
   1.100000000000
   1.200000000000
   1.300000000000
   1.400000000000
   1.500000000000
   1.600000000000
   1.700000000000
   1.800000000000
   1.900000000000
   0.000000000000
  -0.200000000000
  -0.400000000000
  -0.600000000000
  -0.800000000000
  -1.000000000000
  -1.200000000000
  -1.400000000000
  -1.600000000000
  -1.800000000000
   0.100000000000
  -0.100000000000
  -0.300000000000
  -0.500000000000
  -0.700000000000
  -0.900000000000
  -1.100000000000
  -1.300000000000
  -1.500000000000
  -1.700000000000
   0.200000000000
   0.000000000000
  -0.200000000000
  -0.400000000000
  -0.600000000000
  -0.800000000000
  -1.000000000000
  -1.200000000000
  -1.400000000000
  -1.600000000000
   0.300000000000
   0.100000000000
  -0.100000000000
  -0.300000000000
  -0.500000000000
  -0.700000000000
  -0.900000000000
  -1.100000000000
  -1.300000000000
  -1.500000000000
   0.400000000000
   0.200000000000
   0.000000000000
  -0.200000000000
  -0.400000000000
  -0.600000000000
  -0.800000000000
  -1.000000000000
  -1.200000000000
  -1.400000000000
   0.500000000000
   0.300000000000
   0.100000000000
  -0.100000000000
  -0.300000000000
  -0.500000000000
  -0.700000000000
  -0.900000000000
  -1.100000000000
  -1.300000000000
   0.600000000000
   0.400000000000
   0.200000000000
   0.000000000000
  -0.200000000000
  -0.400000000000
  -0.600000000000
  -0.800000000000
  -1.000000000000
  -1.200000000000
   0.700000000000
   0.500000000000
   0.300000000000
   0.100000000000
  -0.100000000000
  -0.300000000000
  -0.500000000000
  -0.700000000000
  -0.900000000000
  -1.100000000000
   0.800000000000
   0.600000000000
   0.400000000000
   0.200000000000
   0.000000000000
  -0.200000000000
  -0.400000000000
  -0.600000000000
  -0.800000000000
  -1.000000000000
   0.900000000000
   0.700000000000
   0.500000000000
   0.300000000000
   0.100000000000
  -0.100000000000
  -0.300000000000
  -0.500000000000
  -0.700000000000
  -0.900000000000
   1.000000000000
  -2.000000000000
  -1.000000000000
   0.800000000000
   0.600000000000
   0.400000000000
   0.200000000000
   0.000000000000
  -0.200000000000
  -0.400000000000
  -0.600000000000
  -0.800000000000
  -1.900000000000
  -1.800000000000
  -1.700000000000
  -1.600000000000
  -1.500000000000
  -1.400000000000
  -1.300000000000
  -1.200000000000
  -1.100000000000
   0.000000000000
   0.100000000000
   0.200000000000
   0.300000000000
   0.400000000000
   0.500000000000
   0.600000000000
   0.700000000000
   0.800000000000
   0.900000000000
  -0.200000000000
  -0.100000000000
   0.000000000000
   0.100000000000
   0.200000000000
   0.300000000000
   0.400000000000
   0.500000000000
   0.600000000000
   0.700000000000
  -0.400000000000
  -0.300000000000
  -0.200000000000
  -0.100000000000
   0.000000000000
   0.100000000000
   0.200000000000
   0.300000000000
   0.400000000000
   0.500000000000
  -0.600000000000
  -0.500000000000
  -0.400000000000
  -0.300000000000
  -0.200000000000
  -0.100000000000
   0.000000000000
   0.100000000000
   0.200000000000
   0.300000000000
  -0.800000000000
  -0.700000000000
  -0.600000000000
  -0.500000000000
  -0.400000000000
  -0.300000000000
  -0.200000000000
  -0.100000000000
   0.000000000000
   0.100000000000
  -1.000000000000
  -0.900000000000
  -0.800000000000
  -0.700000000000
  -0.600000000000
  -0.500000000000
  -0.400000000000
  -0.300000000000
  -0.200000000000
  -0.100000000000
  -1.200000000000
  -1.100000000000
  -1.000000000000
  -0.900000000000
  -0.800000000000
  -0.700000000000
  -0.600000000000
  -0.500000000000
  -0.400000000000
  -0.300000000000
  -1.400000000000
  -1.300000000000
  -1.200000000000
  -1.100000000000
  -1.000000000000
  -0.900000000000
  -0.800000000000
  -0.700000000000
  -0.600000000000
  -0.500000000000
  -1.600000000000
  -1.500000000000
  -1.400000000000
  -1.300000000000
  -1.200000000000
  -1.100000000000
  -1.000000000000
  -0.900000000000
  -0.800000000000
  -0.700000000000
  -1.800000000000
  -1.700000000000
  -1.600000000000
  -1.500000000000
  -1.400000000000
  -1.300000000000
  -1.200000000000
  -1.100000000000
  -1.000000000000
  -0.900000000000
  -2.000000000000
   1.000000000000
  -1.000000000000
  -1.900000000000
  -1.800000000000
  -1.700000000000
  -1.600000000000
  -1.500000000000
  -1.400000000000
  -1.300000000000
  -1.200000000000
  -1.100000000000
   0.800000000000
   0.600000000000
   0.400000000000
   0.200000000000
   0.000000000000
  -0.200000000000
  -0.400000000000
  -0.600000000000
  -0.800000000000
#amplitude and phase of each incommensurate displacive mode
!displaciveModeAmpPhase
   0.300735388924   0.300735388924   0.000000000000
   0.750000000000   0.750000000000   0.000000000000
   0.300735388924   0.000000000000   0.000000000000
   0.250000000000   0.000000000000   0.000000000000
   0.000000000000   0.300735388924   0.000000000000
   0.000000000000   0.250000000000   0.000000000000
#amplitude and phase of each incommensurate magnetic mode
!magneticModeAmpPhase
   0.173629657750   0.173629657750   0.000000000000
   0.250000000000   0.750000000000   0.000000000000
   0.173629657750   0.347259315500   0.000000000000
   0.250000000000   0.250000000000   0.000000000000
   0.347259315500   0.173629657750   0.000000000000
   0.750000000000   0.750000000000   0.000000000000
   0.000000000000   0.000000000000   0.136082763488
   0.000000000000   0.000000000000  -0.000000000000
   0.000000000000   0.000000000000   0.136082763488
   0.000000000000   0.000000000000  -0.000000000000
   0.000000000000   0.000000000000   0.136082763488
   0.000000000000   0.000000000000   0.000000000000
#amplitude and phase of each incommensurate ordering mode
!orderingModeAmpPhase
   0.816496580928  -0.000000000000
   0.816496580928  -0.000000000000
   0.816496580928   0.000000000000
!end modesFile

#file containing isotropy subgroups
!begin isoFile
 isotropy subgroups for coupled incommensurate order parameters, irrep version 3
 space group 191, irreps mLD3 mLD4
  2  4  2
 28675     2     1     0     0    10
 28676     2     1     0     0    10
 62444
177.2.83.6.m151.1
P6'2'2(a,a,0)000(-2a,a,0)000
  3  1  2  3  2  1  2  1  0  0  1 -1  1
  0  0
  1  1
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   3   1   4
   2   1   2   1   1   2
   2   1   2   1   1   2
P-P
 62446
177.2.83.6.m153.1
P62'2'(a,a,0)000(-2a,a,0)000
  3  1  2  3  2  1  2  1  0  0  1 -1  1
  0  0
  1  1
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   0   0   1
   2   1   2   1   2   1
   2   1   2   1   2   1
P-P
 62204
164.2.83.5.m89.1
P-3m'1(a,a,0)000(-2a,a,0)000
  3  1  2  3  2  1  2  1  0  0  1 -1  1
  0  0
  1  1
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   3   1   4
   2   1   2   1   1   2
   1   2   1   3   3   1
P-P
 62202
164.2.83.5.m87.1
P-3'm1(a,a,0)000(-2a,a,0)000
  3  1  2  3  2  1  2  1  0  0  1 -1  1
  0  0
  1  1
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   0   0   1
   2   1   2   1   2   1
   1   2   1   3   1   2
P-P
 11920
21.2.54.30.m39.2
A2221'(0,b,g)000s(0,-b,g)000s
  2  1  2  2  1  2  1  0  0  1
  0  0
  1  1
   0  -1   0   0   0   1   1   0   0   0   0   0   1   0   0   0   0   0   1   0
   0   0   0   0   1   0   0   0   1   0   2
   2   1   2   1   1   1
   2   1   2   1   1   1
P-P
 10243
12.2.17.13.m59.2
B2/m1'(a,b,g)00s(-a,-b,g)00s
  2  1  2  2  1  2  1  0  0  1
  0  0
  1  1
   0   0  -1   0   0  -1  -1   0   0   0   0   1   0   0   0   0   0   0  -1   0
   0   0   0   0   1   0   0   0   1   1   4
   2   1   2   1   1   1
   1   2   1   3   1   1
P-P
 10243
12.2.17.13.m59.2
B2/m1'(a,b,g)00s(-a,-b,g)00s
  2  1  2  2  1  2  1  0  0  1
  0  0
  1  1
   0   0   1   0   0   1   1   0   0   0   0   1   0   0   0   0   0   0   1   0
   0   0   0   0   1   0   0   0   1   3   4
   2   1   2   1   1   1
   1   2   1   2   1   1
P-P
 20184
35.2.54.61.m166.2
A2mm1'(0,b,g)000s(0,-b,g)000s
  2  1  2  2  1  2  1  0  0  1
  0  0
  1  1
   0  -1   0   0   0   1   1   0   0   0   0   0   1   0   0   0   0   0   1   0
   0   0   0   0   1   0   0   0   0   0   1
   2   1   2   1   1   1
   2   1   3   1   1   1
P-P
 61886
150.2.83.5.m27.1
P32'1(a,a,0)000(-2a,a,0)000
  3  1  2  3  2  1  2  1  0  0  1 -1  1
  0  0
  2  2
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   1   2   4
   2   1   1   2   2   1   1   2   2   1   1   2
   2   1   1   2   2   1   1   2   2   1   1   2
C-C
  9422
3.2.2.1.m2.2
P21'(a1,b1,0)0s(a2,b2,0)00
  2  1  2  2  1  2  1  0  0  1
  0  0
  2  2
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   0   0   1
   2   1   1   1   1   1   1   1   2   1   1   1
   2   1   1   1   1   1   1   1   2   1   1   1
C-C
  9503
5.2.17.9.m14.2
B21'(a,b,g)0s(-a,-b,g)0s
  2  1  2  2  1  2  1  0  0  1
  0  0
  2  2
   0   0  -1   0   0  -1  -1   0   0   0   0   1   0   0   0   0   0   0  -1   0
   0   0   0   0   1   0   0   0   1   0   4
   2   1   1   2   1   1   1   2   2   1   1   1
   2   1   1   2   1   1   1   2   2   1   1   1
C-C
  9503
5.2.17.9.m14.2
B21'(a,b,g)0s(-a,-b,g)0s
  2  1  2  2  1  2  1  0  0  1
  0  0
  2  2
   0   0   1   0   0   1   1   0   0   0   0   1   0   0   0   0   0   0   1   0
   0   0   0   0   1   0   0   0   1   0   2
   2   1   2   1   1   1   1   2   1   2   1   1
   2   1   2   1   1   1   1   2   1   2   1   1
C-C
  9310
2.2.1.1.m5.2
P-11'(a1,b1,g1)0s(a2,b2,g2)00
  2  1  2  2  1  2  1  0  0  1
  0  0
  2  2
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   1   1   4
   2   1   1   1   1   1   1   1   2   1   1   1
   1   2   1   1   1   1   1   1   1   2   1   1
C-C
  9800
8.2.17.9.m33.2
Bm1'(a,b,g)0s(-a,-b,g)0s
  2  1  2  2  1  2  1  0  0  1
  0  0
  2  2
   0   0  -1   0   0  -1  -1   0   0   0   0   1   0   0   0   0   0   0  -1   0
   0   0   0   0   1   0   0   0   0   0   1
   2   1   2   1   1   1   1   2   1   2   1   1
   2   1   3   1   1   1   1   2   1   3   1   1
C-C
  9800
8.2.17.9.m33.2
Bm1'(a,b,g)0s(-a,-b,g)0s
  2  1  2  2  1  2  1  0  0  1
  0  0
  2  2
   0   0   1   0   0   1   1   0   0   0   0   1   0   0   0   0   0   0   1   0
   0   0   0   0   1   0   0   0   3   0   4
   2   1   1   2   1   1   1   2   2   1   1   1
   2   1   1   3   1   1   1   2   3   1   1   1
C-C
  9306
1.2.1.1.m2.2
P11'(a1,b1,g1)0s(a2,b2,g2)00
  2  1  2  2  1  2  1  0  0  1
  0  0
  4  4
   1   0   0   0   0   0   1   0   0   0   0   0   1   0   0   0   0   0   1   1
   0   0   0   0   1   0   0   0   0   0   1
   2   1   1   1   1   1   1   2   1   1   1   1   1   1   2   1   1   1   1   1
   1   2   1   1
   2   1   1   1   1   1   1   2   1   1   1   1   1   1   2   1   1   1   1   1
   1   2   1   1
4D-4D
done
!end isoFile
