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! HfSiO4 generated with spacegroup data from Am. Mineral. 67, 804 (1982).
tasks
0
! perform a single averaging of the muffin-tin radii
mrmtav
1
ngridk
2 2 2
! Atomic positions generated by spacegroup version 1.2.00
! Hermann-Mauguin symbol : I41/amd:2
! Hall symbol : -I 4bd 2
! Schoenflies symbol : D4h^19
! space group number : 141:2
! lattice constants (a,b,c) : 12.42022400 12.42022400 11.26881400
! angles in degrees (bc,ac,ab) : 90.00000000 90.00000000 90.00000000
! number of conventional unit cells : 1 1 1
! reduction to primitive cell : T
! Wyckoff positions :
! species : 1, Hf.in
! 0.000000000 0.7500000000 0.1250000000
! species : 2, Si.in
! 0.000000000 0.7500000000 0.6250000000
! species : 3, O.in
! 0.000000000 0.6550000000E-01 0.1948000000
avec
6.210112000 6.210112000 5.634407000
6.210112000 6.210112000 -5.634407000
6.210112000 -6.210112000 5.634407000
sppath
'../../../species/'
atoms
3 : nspecies
'Hf.in' : spfname
2 : natoms; atposl, bfcmt below
0.87500000 0.87500000 0.25000000 0.00000000 0.00000000 0.00000000
0.12500000 0.12500000 0.75000000 0.00000000 0.00000000 0.00000000
'Si.in' : spfname
2 : natoms; atposl, bfcmt below
0.37500000 0.37500000 0.25000000 0.00000000 0.00000000 0.00000000
0.62500000 0.62500000 0.75000000 0.00000000 0.00000000 0.00000000
'O.in' : spfname
8 : natoms; atposl, bfcmt below
0.26030000 0.80520000 0.93450000 0.00000000 0.00000000 0.00000000
0.73970000 0.19480000 0.06550000 0.00000000 0.00000000 0.00000000
0.19480000 0.73970000 0.43450000 0.00000000 0.00000000 0.00000000
0.80520000 0.26030000 0.56550000 0.00000000 0.00000000 0.00000000
0.62930000 0.80520000 0.56550000 0.00000000 0.00000000 0.00000000
0.37070000 0.19480000 0.43450000 0.00000000 0.00000000 0.00000000
0.19480000 0.37070000 0.06550000 0.00000000 0.00000000 0.00000000
0.80520000 0.62930000 0.93450000 0.00000000 0.00000000 0.00000000
|
