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phonopy
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phonopy/example/CaTiO3/phonopy_disp.yaml

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phonopy:
version: 2.7.0
frequency_unit_conversion_factor: 15.633302
symmetry_tolerance: 1.00000e-05
configuration:
cell_filename: "POSCAR-unitcell"
create_displacements: ".true."
diag: ".false."
dim: "2 2 2"
physical_unit:
atomic_mass: "AMU"
length: "angstrom"
force_constants: "eV/angstrom^2"
space_group:
type: "Pm-3m"
number: 221
Hall_symbol: "-P 4 2 3"
supercell_matrix:
- [ 2, 0, 0 ]
- [ 0, 2, 0 ]
- [ 0, 0, 2 ]
primitive_cell:
lattice:
- [ 3.885325690000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 3.885325690000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 3.885325690000000 ] # c
points:
- symbol: Ca # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 40.078000
- symbol: Ti # 2
coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 47.867000
- symbol: O # 3
coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 15.999400
reciprocal_lattice: # without 2pi
- [ 0.257378680653153, 0.000000000000000, 0.000000000000000 ] # a*
- [ 0.000000000000000, 0.257378680653153, 0.000000000000000 ] # b*
- [ 0.000000000000000, 0.000000000000000, 0.257378680653153 ] # c*
unit_cell:
lattice:
- [ 3.885325690000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 3.885325690000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 3.885325690000000 ] # c
points:
- symbol: Ca # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 40.078000
reduced_to: 1
- symbol: Ti # 2
coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 47.867000
reduced_to: 2
- symbol: O # 3
coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 15.999400
reduced_to: 3
- symbol: O # 4
coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 15.999400
reduced_to: 4
- symbol: O # 5
coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 15.999400
reduced_to: 5
supercell:
lattice:
- [ 7.770651380000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 7.770651380000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 7.770651380000000 ] # c
points:
- symbol: Ca # 1
coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 40.078000
reduced_to: 1
- symbol: Ca # 2
coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ]
mass: 40.078000
reduced_to: 1
- symbol: Ca # 3
coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 40.078000
reduced_to: 1
- symbol: Ca # 4
coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]
mass: 40.078000
reduced_to: 1
- symbol: Ca # 5
coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 40.078000
reduced_to: 1
- symbol: Ca # 6
coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]
mass: 40.078000
reduced_to: 1
- symbol: Ca # 7
coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 40.078000
reduced_to: 1
- symbol: Ca # 8
coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ]
mass: 40.078000
reduced_to: 1
- symbol: Ti # 9
coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 47.867000
reduced_to: 9
- symbol: Ti # 10
coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 47.867000
reduced_to: 9
- symbol: Ti # 11
coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 47.867000
reduced_to: 9
- symbol: Ti # 12
coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 47.867000
reduced_to: 9
- symbol: Ti # 13
coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 47.867000
reduced_to: 9
- symbol: Ti # 14
coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 47.867000
reduced_to: 9
- symbol: Ti # 15
coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 47.867000
reduced_to: 9
- symbol: Ti # 16
coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 47.867000
reduced_to: 9
- symbol: O # 17
coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 15.999400
reduced_to: 17
- symbol: O # 18
coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ]
mass: 15.999400
reduced_to: 17
- symbol: O # 19
coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 15.999400
reduced_to: 17
- symbol: O # 20
coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ]
mass: 15.999400
reduced_to: 17
- symbol: O # 21
coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 15.999400
reduced_to: 17
- symbol: O # 22
coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ]
mass: 15.999400
reduced_to: 17
- symbol: O # 23
coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 15.999400
reduced_to: 17
- symbol: O # 24
coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ]
mass: 15.999400
reduced_to: 17
- symbol: O # 25
coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 15.999400
reduced_to: 25
- symbol: O # 26
coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ]
mass: 15.999400
reduced_to: 25
- symbol: O # 27
coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 15.999400
reduced_to: 25
- symbol: O # 28
coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ]
mass: 15.999400
reduced_to: 25
- symbol: O # 29
coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 15.999400
reduced_to: 25
- symbol: O # 30
coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ]
mass: 15.999400
reduced_to: 25
- symbol: O # 31
coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 15.999400
reduced_to: 25
- symbol: O # 32
coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ]
mass: 15.999400
reduced_to: 25
- symbol: O # 33
coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 15.999400
reduced_to: 33
- symbol: O # 34
coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ]
mass: 15.999400
reduced_to: 33
- symbol: O # 35
coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 15.999400
reduced_to: 33
- symbol: O # 36
coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ]
mass: 15.999400
reduced_to: 33
- symbol: O # 37
coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 15.999400
reduced_to: 33
- symbol: O # 38
coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ]
mass: 15.999400
reduced_to: 33
- symbol: O # 39
coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 15.999400
reduced_to: 33
- symbol: O # 40
coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ]
mass: 15.999400
reduced_to: 33
displacements:
- atom: 1
displacement:
[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ]
- atom: 9
displacement:
[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ]
- atom: 17
displacement:
[ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ]
- atom: 17
displacement:
[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ]
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