scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
phono3py/example/Si-QE/phono3py_disp.yaml

855 lines
32 KiB
YAML
Raw Blame History

phono3py:
version: 2.0.0
calculator: qe
frequency_unit_conversion_factor: 15.633302
symmetry_tolerance: 1.00000e-05
configuration:
cell_filename: "Si.in"
create_displacements: ".true."
primitive_axes: "F"
dim: "2 2 2"
calculator: "qe"
physical_unit:
atomic_mass: "AMU"
length: "au"
space_group:
type: "Fd-3m"
number: 227
Hall_symbol: "F 4d 2 3 -1d"
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, 5.164776410478318, 5.164776410478318 ] # a
- [ 5.164776410478318, 0.000000000000000, 5.164776410478318 ] # b
- [ 5.164776410478318, 5.164776410478318, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reciprocal_lattice: # without 2pi
- [ -0.096809611929298, 0.096809611929298, 0.096809611929298 ] # a*
- [ 0.096809611929298, -0.096809611929298, 0.096809611929298 ] # b*
- [ 0.096809611929298, 0.096809611929298, -0.096809611929298 ] # c*
unit_cell:
lattice:
- [ 10.329552820956636, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 10.329552820956636, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 10.329552820956636 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 6
coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 7
coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ]
mass: 28.085500
reduced_to: 5
- symbol: Si # 8
coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 5
supercell:
lattice:
- [ 20.659105641913271, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 20.659105641913271, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 20.659105641913271 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 6
coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 7
coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 8
coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 9
coordinates: [ 0.437500000000000, 0.187500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 10
coordinates: [ 0.937500000000000, 0.187500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 11
coordinates: [ 0.437500000000000, 0.687500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 12
coordinates: [ 0.937500000000000, 0.687500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 13
coordinates: [ 0.437500000000000, 0.187500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 14
coordinates: [ 0.937500000000000, 0.187500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 15
coordinates: [ 0.437500000000000, 0.687500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 16
coordinates: [ 0.937500000000000, 0.687500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 17
coordinates: [ 0.187500000000000, 0.437500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 18
coordinates: [ 0.687500000000000, 0.437500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 19
coordinates: [ 0.187500000000000, 0.937500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 20
coordinates: [ 0.687500000000000, 0.937500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 21
coordinates: [ 0.187500000000000, 0.437500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 22
coordinates: [ 0.687500000000000, 0.437500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 23
coordinates: [ 0.187500000000000, 0.937500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 24
coordinates: [ 0.687500000000000, 0.937500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 25
coordinates: [ 0.187500000000000, 0.187500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 26
coordinates: [ 0.687500000000000, 0.187500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 27
coordinates: [ 0.187500000000000, 0.687500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 28
coordinates: [ 0.687500000000000, 0.687500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 29
coordinates: [ 0.187500000000000, 0.187500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 30
coordinates: [ 0.687500000000000, 0.187500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 31
coordinates: [ 0.187500000000000, 0.687500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 32
coordinates: [ 0.687500000000000, 0.687500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 33
coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 34
coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 35
coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 36
coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 37
coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 38
coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 39
coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 40
coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 41
coordinates: [ 0.062500000000000, 0.312500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 42
coordinates: [ 0.562500000000000, 0.312500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 43
coordinates: [ 0.062500000000000, 0.812500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 44
coordinates: [ 0.562500000000000, 0.812500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 45
coordinates: [ 0.062500000000000, 0.312500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 46
coordinates: [ 0.562500000000000, 0.312500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 47
coordinates: [ 0.062500000000000, 0.812500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 48
coordinates: [ 0.562500000000000, 0.812500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 49
coordinates: [ 0.312500000000000, 0.062500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 50
coordinates: [ 0.812500000000000, 0.062500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 51
coordinates: [ 0.312500000000000, 0.562500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 52
coordinates: [ 0.812500000000000, 0.562500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 53
coordinates: [ 0.312500000000000, 0.062500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 54
coordinates: [ 0.812500000000000, 0.062500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 55
coordinates: [ 0.312500000000000, 0.562500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 56
coordinates: [ 0.812500000000000, 0.562500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 57
coordinates: [ 0.312500000000000, 0.312500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 58
coordinates: [ 0.812500000000000, 0.312500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 59
coordinates: [ 0.312500000000000, 0.812500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 60
coordinates: [ 0.812500000000000, 0.812500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 61
coordinates: [ 0.312500000000000, 0.312500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 62
coordinates: [ 0.812500000000000, 0.312500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 63
coordinates: [ 0.312500000000000, 0.812500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 64
coordinates: [ 0.812500000000000, 0.812500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
phonon_primitive_cell:
lattice:
- [ 0.000000000000000, 5.164776410478318, 5.164776410478318 ] # a
- [ 5.164776410478318, 0.000000000000000, 5.164776410478318 ] # b
- [ 5.164776410478318, 5.164776410478318, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reciprocal_lattice: # without 2pi
- [ -0.096809611929298, 0.096809611929298, 0.096809611929298 ] # a*
- [ 0.096809611929298, -0.096809611929298, 0.096809611929298 ] # b*
- [ 0.096809611929298, 0.096809611929298, -0.096809611929298 ] # c*
phonon_supercell:
lattice:
- [ 20.659105641913271, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 20.659105641913271, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 20.659105641913271 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 6
coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 7
coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 8
coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 9
coordinates: [ 0.437500000000000, 0.187500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 10
coordinates: [ 0.937500000000000, 0.187500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 11
coordinates: [ 0.437500000000000, 0.687500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 12
coordinates: [ 0.937500000000000, 0.687500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 13
coordinates: [ 0.437500000000000, 0.187500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 14
coordinates: [ 0.937500000000000, 0.187500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 15
coordinates: [ 0.437500000000000, 0.687500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 16
coordinates: [ 0.937500000000000, 0.687500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 17
coordinates: [ 0.187500000000000, 0.437500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 18
coordinates: [ 0.687500000000000, 0.437500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 19
coordinates: [ 0.187500000000000, 0.937500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 20
coordinates: [ 0.687500000000000, 0.937500000000000, 0.187500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 21
coordinates: [ 0.187500000000000, 0.437500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 22
coordinates: [ 0.687500000000000, 0.437500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 23
coordinates: [ 0.187500000000000, 0.937500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 24
coordinates: [ 0.687500000000000, 0.937500000000000, 0.687500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 25
coordinates: [ 0.187500000000000, 0.187500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 26
coordinates: [ 0.687500000000000, 0.187500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 27
coordinates: [ 0.187500000000000, 0.687500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 28
coordinates: [ 0.687500000000000, 0.687500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 29
coordinates: [ 0.187500000000000, 0.187500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 30
coordinates: [ 0.687500000000000, 0.187500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 31
coordinates: [ 0.187500000000000, 0.687500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 32
coordinates: [ 0.687500000000000, 0.687500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 33
coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 34
coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 35
coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 36
coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 37
coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 38
coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 39
coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 40
coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 41
coordinates: [ 0.062500000000000, 0.312500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 42
coordinates: [ 0.562500000000000, 0.312500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 43
coordinates: [ 0.062500000000000, 0.812500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 44
coordinates: [ 0.562500000000000, 0.812500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 45
coordinates: [ 0.062500000000000, 0.312500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 46
coordinates: [ 0.562500000000000, 0.312500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 47
coordinates: [ 0.062500000000000, 0.812500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 48
coordinates: [ 0.562500000000000, 0.812500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 49
coordinates: [ 0.312500000000000, 0.062500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 50
coordinates: [ 0.812500000000000, 0.062500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 51
coordinates: [ 0.312500000000000, 0.562500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 52
coordinates: [ 0.812500000000000, 0.562500000000000, 0.312500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 53
coordinates: [ 0.312500000000000, 0.062500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 54
coordinates: [ 0.812500000000000, 0.062500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 55
coordinates: [ 0.312500000000000, 0.562500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 56
coordinates: [ 0.812500000000000, 0.562500000000000, 0.812500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 57
coordinates: [ 0.312500000000000, 0.312500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 58
coordinates: [ 0.812500000000000, 0.312500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 59
coordinates: [ 0.312500000000000, 0.812500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 60
coordinates: [ 0.812500000000000, 0.812500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 61
coordinates: [ 0.312500000000000, 0.312500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 62
coordinates: [ 0.812500000000000, 0.312500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 63
coordinates: [ 0.312500000000000, 0.812500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
- symbol: Si # 64
coordinates: [ 0.812500000000000, 0.812500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 33
displacement_pairs:
- atom: 1
displacement:
[ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_id: 1
paired_with:
- atom: 1
pair_distance: 0.00000000
displacements:
- [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ]
- [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ]
displacement_ids: [ 2, 3 ]
- atom: 2
pair_distance: 10.32955282
displacements:
- [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ]
- [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ]
displacement_ids: [ 4, 5 ]
- atom: 3
pair_distance: 10.32955282
displacements:
- [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ]
- [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
displacement_ids: [ 6, 7, 8 ]
- atom: 4
pair_distance: 14.60819369
displacements:
- [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ]
- [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
displacement_ids: [ 9, 10, 11 ]
- atom: 7
pair_distance: 14.60819369
displacements:
- [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ]
- [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ]
displacement_ids: [ 12, 13 ]
- atom: 8
pair_distance: 17.89131031
displacements:
- [ 0.0424264068711929, 0.0424264068711929, 0.0000000000000000 ]
- [ -0.0424264068711929, -0.0424264068711929, 0.0000000000000000 ]
displacement_ids: [ 14, 15 ]
- atom: 9
pair_distance: 7.30409685
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 16, 17, 18, 19 ]
- atom: 10
pair_distance: 12.65106684
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 20, 21, 22, 23 ]
- atom: 11
pair_distance: 7.30409685
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 24, 25, 26, 27 ]
- atom: 12
pair_distance: 12.65106684
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 28, 29, 30, 31 ]
- atom: 17
pair_distance: 7.30409685
displacements:
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ]
displacement_ids: [ 32, 33, 34, 35, 36, 37 ]
- atom: 18
pair_distance: 7.30409685
displacements:
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ]
displacement_ids: [ 38, 39, 40, 41, 42, 43 ]
- atom: 19
pair_distance: 12.65106684
displacements:
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ]
displacement_ids: [ 44, 45, 46, 47, 48, 49 ]
- atom: 20
pair_distance: 12.65106684
displacements:
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ]
displacement_ids: [ 50, 51, 52, 53, 54, 55 ]
- atom: 33
pair_distance: 13.41848273
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 56, 57, 58, 59 ]
- atom: 34
pair_distance: 11.25636922
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 60, 61, 62, 63 ]
- atom: 35
pair_distance: 11.25636922
displacements:
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ]
displacement_ids: [ 64, 65, 66, 67, 68, 69 ]
- atom: 36
pair_distance: 8.56481274
displacements:
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ]
displacement_ids: [ 70, 71, 72, 73, 74, 75 ]
- atom: 39
pair_distance: 8.56481274
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 76, 77, 78, 79 ]
- atom: 40
pair_distance: 4.47282758
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 80, 81, 82, 83 ]
- atom: 49
pair_distance: 8.56481274
displacements:
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ]
displacement_ids: [ 84, 85, 86, 87, 88, 89 ]
- atom: 50
pair_distance: 11.25636922
displacements:
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, 0.0600000000000000 ]
- [ 0.0000000000000000, 0.0000000000000000, -0.0600000000000000 ]
displacement_ids: [ 90, 91, 92, 93, 94, 95 ]
- atom: 51
pair_distance: 4.47282758
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 96, 97, 98, 99 ]
- atom: 52
pair_distance: 8.56481274
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 100, 101, 102, 103 ]
- atom: 53
pair_distance: 11.25636922
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 104, 105, 106, 107 ]
- atom: 54
pair_distance: 13.41848273
displacements:
- [ 0.0000000000000000, 0.0600000000000000, 0.0000000000000000 ]
- [ 0.0000000000000000, -0.0600000000000000, 0.0000000000000000 ]
- [ 0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0600000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_ids: [ 108, 109, 110, 111 ]
displacement_pair_info:
number_of_singles: 1
number_of_pairs: 110
Reference in New Issue View Git Blame Copy Permalink