# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a960ae4-ddb4-4678-ad16-be1d4b9bad17/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Phono3py input data to calculate lattice thermal conductivities for zincblende-AlP (PBE)](https://mdr.nims.go.jp/datasets/e848cc89-94b1-4179-8e87-05d19276c372) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"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, 2.752828445141907, 2.752828445141907 ] # a - [ 2.752828445141907, 0.000000000000000, 2.752828445141907 ] # b - [ 2.752828445141907, 2.752828445141907, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: P # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ -0.181631369322117, 0.181631369322117, 0.181631369322117 ] # a* - [ 0.181631369322117, -0.181631369322117, 0.181631369322117 ] # b* - [ 0.181631369322117, 0.181631369322117, -0.181631369322117 ] # c*unit_cell: lattice: - [ 5.505656890283814, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.505656890283814, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.505656890283814 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 5supercell: lattice: - [ 11.011313780567628, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.011313780567628, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.011313780567628 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - 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symbol: P # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.752828445141907, 2.752828445141907 ] # a - [ 2.752828445141907, 0.000000000000000, 2.752828445141907 ] # b - [ 2.752828445141907, 2.752828445141907, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: P # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ -0.181631369322117, 0.181631369322117, 0.181631369322117 ] # a* - [ 0.181631369322117, -0.181631369322117, 0.181631369322117 ] # b* - [ 0.181631369322117, 0.181631369322117, -0.181631369322117 ] # c*phonon_supercell: lattice: - [ 22.022627561135256, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.022627561135256, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.022627561135256 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - 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symbol: Al # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - 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