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Copy pathphono3py_params_Si-111-222.yaml
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phono3py_params_Si-111-222.yaml
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phono3py:
version: 2.4.1
frequency_unit_conversion_factor: 15.633302
symmetry_tolerance: 1.00000e-05
physical_unit:
atomic_mass: "AMU"
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:
- [ 1, 0, 0 ]
- [ 0, 1, 0 ]
- [ 0, 0, 1 ]
primitive_cell:
lattice:
- [ 0.000000000000000, 2.716780015000000, 2.716780015000000 ] # a
- [ 2.716780015000000, 0.000000000000000, 2.716780015000000 ] # b
- [ 2.716780015000000, 2.716780015000000, 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
- [ -0.184041400937646, 0.184041400937646, 0.184041400937646 ] # a*
- [ 0.184041400937646, -0.184041400937646, 0.184041400937646 ] # b*
- [ 0.184041400937646, 0.184041400937646, -0.184041400937646 ] # c*
unit_cell:
lattice:
- [ 5.433560030000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.433560030000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.433560030000000 ] # 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:
- [ 5.433560030000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 5.433560030000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.433560030000000 ] # 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
phonon_supercell_matrix:
- [ 2, 0, 0 ]
- [ 0, 2, 0 ]
- [ 0, 0, 2 ]
phonon_primitive_cell:
lattice:
- [ 0.000000000000000, 2.716780015000000, 2.716780015000000 ] # a
- [ 2.716780015000000, 0.000000000000000, 2.716780015000000 ] # b
- [ 2.716780015000000, 2.716780015000000, 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
- [ -0.184041400937646, 0.184041400937646, 0.184041400937646 ] # a*
- [ 0.184041400937646, -0.184041400937646, 0.184041400937646 ] # b*
- [ 0.184041400937646, 0.184041400937646, -0.184041400937646 ] # c*
phonon_supercell:
lattice:
- [ 10.867120060000000, 0.000000000000000, 0.000000000000000 ] # a
- [ 0.000000000000000, 10.867120060000000, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 10.867120060000000 ] # 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_displacements:
- atom: 1
displacement:
[ 0.0300000000000000, 0.0000000000000000, 0.0000000000000000 ]
displacement_id: 1
forces:
- [ -0.3968201400000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0005878300000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0013137700000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0000995000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0013137700000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0000995000000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0116080200000000, 0.0000000000000000, 0.0000000000000000 ]
- [ 0.0006325800000000, 0.0000000000000000, 0.0000000000000000 ]
- [ -0.0127769400000000, 0.0027626800000000, 0.0027626800000000 ]
- [ -0.0000349800000000, 0.0002389000000000, 0.0002389000000000 ]
- [ -0.0126862100000000, 0.0026530400000000, -0.0026530400000000 ]
- [ -0.0000105600000000, 0.0002450800000000, -0.0002450800000000 ]
- [ -0.0126862100000000, -0.0026530400000000, 0.0026530400000000 ]
- [ -0.0000105600000000, -0.0002450800000000, 0.0002450800000000 ]
- [ -0.0127769400000000, -0.0027626800000000, -0.0027626800000000 ]
- [ -0.0000349800000000, -0.0002389000000000, -0.0002389000000000 ]
- [ 0.0055966400000000, -0.0026595800000000, 0.0055117400000000 ]
- [ 0.0057437400000000, -0.0027603500000000, -0.0056270800000000 ]
- [ 0.0010629100000000, -0.0002423900000000, -0.0018516200000000 ]
- [ 0.0010665800000000, -0.0002417900000000, 0.0018369600000000 ]
- [ 0.0055966400000000, 0.0026595800000000, -0.0055117400000000 ]
- [ 0.0057437400000000, 0.0027603500000000, 0.0056270800000000 ]
- [ 0.0010629100000000, 0.0002423900000000, 0.0018516200000000 ]
- [ 0.0010665800000000, 0.0002417900000000, -0.0018369600000000 ]
- [ 0.0055966400000000, 0.0055117400000000, -0.0026595800000000 ]
- [ 0.0057437400000000, -0.0056270800000000, -0.0027603500000000 ]
- [ 0.0055966400000000, -0.0055117400000000, 0.0026595800000000 ]
- [ 0.0057437400000000, 0.0056270800000000, 0.0027603500000000 ]
- [ 0.0010629100000000, -0.0018516200000000, -0.0002423900000000 ]
- [ 0.0010665800000000, 0.0018369600000000, -0.0002417900000000 ]
- [ 0.0010629100000000, 0.0018516200000000, 0.0002423900000000 ]
- [ 0.0010665800000000, -0.0018369600000000, 0.0002417900000000 ]
- [ -0.0005627700000000, 0.0007740200000000, 0.0007740200000000 ]
- [ 0.0061378400000000, 0.0007385500000000, 0.0007385500000000 ]
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