phonopy: version: 1.11.0 nac_unit_conversion_factor: 14.400000 configuration: dim: "2 2 2" atom_name: "Na Cl" primitive_axis: "0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0" nac: ".true." band: "0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5" supercell_matrix: - [ 2, 0, 0 ] - [ 0, 2, 0 ] - [ 0, 0, 2 ] primitive_matrix: - [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] - [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] primitive_cell: lattice: - [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ] # a - [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ] # b - [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ] # 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 - [ -0.175737613233118, 0.175737613233118, 0.175737613233118 ] # a* - [ 0.175737613233118, -0.175737613233118, 0.175737613233118 ] # b* - [ 0.175737613233118, 0.175737613233118, -0.175737613233118 ] # c* unit_cell: lattice: - [ 5.690301476175671, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.690301476175671, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.690301476175671 ] # 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: - [ 11.380602952351342, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.380602952351342, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.380602952351342 ] # 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 born_effective_charge: - # 1 (Na) - [ 1.087030000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.087030000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.087030000000000 ] - # 2 (Cl) - [ -1.086720000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.086720000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.086720000000000 ] dielectric_constant: - [ 2.435339670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.435339670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.435339670000000 ]