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phonopy/example/NaCl-wien2k-P1/phonopy_disp.yaml

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phonopy:
version: "2.26.6"
calculator: wien2k
frequency_unit_conversion_factor: 15.633302
symmetry_tolerance: 1.00000e-05
configuration:
cell_filename: "NaCl.struct"
create_displacements: ".true."
primitive_axes: "auto"
dim: "2 2 2"
calculator: "wien2k"
physical_unit:
atomic_mass: "AMU"
length: "au"
space_group:
type: "Fm-3m"
number: 225
Hall_symbol: "-F 4 2 3"
primitive_matrix:
- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
- [ 0.500000000000000, 0.500000000000000, -0.000000000000000 ]
supercell_matrix:
- [ 2, 0, 0 ]
- [ 0, 2, 0 ]
- [ 0, 0, 2 ]
primitive_cell:
lattice:
- [ 0.000000000000000, 5.376555500000000, 5.376555500000000 ] # a
- [ 5.376555500000000, 0.000000000000000, 5.376555500000000 ] # b
- [ 5.376555500000000, 5.376555500000000, 0.000000000000001 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 22.989769
- symbol: Cl # 2
coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 35.453000
reciprocal_lattice: # without 2pi
- [ -0.092996343104800, 0.092996343104800, 0.092996343104800 ] # a*
- [ 0.092996343104800, -0.092996343104800, 0.092996343104800 ] # b*
- [ 0.092996343104800, 0.092996343104800, -0.092996343104800 ] # c*
unit_cell:
lattice:
- [ 10.753111000000001, 0.000000000000001, 0.000000000000001 ] # a
- [ 0.000000000000000, 10.753111000000001, 0.000000000000001 ] # b
- [ 0.000000000000000, 0.000000000000000, 10.753111000000001 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 2
coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 3
coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 4
coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Cl # 5
coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 5
- symbol: Cl # 6
coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 5
- symbol: Cl # 7
coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 5
- symbol: Cl # 8
coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 5
supercell:
lattice:
- [ 21.506222000000001, 0.000000000000001, 0.000000000000001 ] # a
- [ 0.000000000000000, 21.506222000000001, 0.000000000000001 ] # b
- [ 0.000000000000000, 0.000000000000000, 21.506222000000001 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 2
coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 3
coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 4
coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 5
coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 6
coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 7
coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 8
coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 9
coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 10
coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 11
coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 12
coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 13
coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 14
coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 15
coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 16
coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 17
coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 18
coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 19
coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 20
coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 21
coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 22
coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 23
coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 24
coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 25
coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 26
coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 27
coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 28
coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 29
coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 30
coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 31
coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Na # 32
coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 22.989769
reduced_to: 1
- symbol: Cl # 33
coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 34
coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 35
coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 36
coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 37
coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 38
coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 39
coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 40
coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 41
coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 42
coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 43
coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 44
coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 45
coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 46
coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 47
coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 48
coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 49
coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 50
coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 51
coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 52
coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 53
coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 54
coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 55
coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 56
coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 57
coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 58
coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 59
coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 60
coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 61
coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 62
coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 63
coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
- symbol: Cl # 64
coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 35.453000
reduced_to: 33
displacements:
- atom: 1
displacement:
[ 0.0200000000000000, 0.0000000000000000, 0.0000000000000000 ]
- atom: 33
displacement:
[ 0.0200000000000000, 0.0000000000000000, 0.0000000000000000 ]
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