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phonopy:
version: "2.7.0"
physical_unit:
atomic_mass: "AMU"
length: "angstrom"
force: "eV/angstrom"
primitive_matrix:
- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]
- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]
- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]
supercell_matrix:
- [ 2, 0, 0 ]
- [ 0, 2, 0 ]
- [ 0, 0, 2 ]
primitive_cell:
lattice:
- [ 0.000000000000000, 2.733099421887392, 2.733099421887392 ] # a
- [ 2.733099421887392, 0.000000000000000, 2.733099421887392 ] # b
- [ 2.733099421887392, 2.733099421887392, 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
- [ -0.182942485002875, 0.182942485002875, 0.182942485002875 ] # a*
- [ 0.182942485002875, -0.182942485002875, 0.182942485002875 ] # b*
- [ 0.182942485002875, 0.182942485002875, -0.182942485002875 ] # c*
unit_cell:
lattice:
- [ 0.000000000000000, 2.733099421887393, 2.733099421887393 ] # a
- [ 2.733099421887393, 0.000000000000000, 2.733099421887393 ] # b
- [ 2.733099421887393, 2.733099421887393, 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
supercell:
lattice:
- [ 0.000000000000000, 5.466198843774785, 5.466198843774785 ] # a
- [ 5.466198843774785, 0.000000000000000, 5.466198843774785 ] # b
- [ 5.466198843774785, 5.466198843774785, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
- symbol: Si # 5
coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
- symbol: Si # 6
coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
- symbol: Si # 7
coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
- symbol: Si # 8
coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
- symbol: Si # 9
coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
- symbol: Si # 10
coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
- symbol: Si # 11
coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
- symbol: Si # 12
coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
- symbol: Si # 13
coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
- symbol: Si # 14
coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
- symbol: Si # 15
coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
- symbol: Si # 16
coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
displacements:
- atom: 1
displacement:
[ 0.0000000000000000, 0.0070710678118655, 0.0070710678118655 ]
forces:
- [ -0.0015555800000000, -0.0941483300000000, -0.0941483300000000 ]
- [ 0.0000158000000000, 0.0066924700000000, 0.0066924700000000 ]
- [ 0.0035175900000000, -0.0060909500000000, 0.0031715000000000 ]
- [ -0.0035398400000000, 0.0031556300000000, -0.0060935500000000 ]
- [ 0.0035175900000000, 0.0031715000000000, -0.0060909500000000 ]
- [ -0.0035398400000000, -0.0060935500000000, 0.0031556300000000 ]
- [ -0.0000084700000000, -0.0003651600000000, -0.0003651600000000 ]
- [ 0.0000042200000000, 0.0009028700000000, 0.0009028700000000 ]
- [ 0.0018083600000000, 0.0000339900000000, 0.0000339900000000 ]
- [ -0.0018089900000000, 0.0000287500000000, 0.0000287500000000 ]
- [ -0.0000036600000000, -0.0017820900000000, -0.0017727000000000 ]
- [ 0.0001161600000000, 0.0086877900000000, 0.0085529800000000 ]
- [ -0.0000036600000000, -0.0017727000000000, -0.0017820900000000 ]
- [ 0.0001161600000000, 0.0085529800000000, 0.0086877900000000 ]
- [ -0.0302155900000000, 0.0390068200000000, 0.0390068200000000 ]
- [ 0.0315797500000000, 0.0400199900000000, 0.0400199900000000 ]
supercell_energy: -86.71940396
|
