# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/78639971-7c0c-4591-86c1-82c00655fdf5/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 rocksalt-LiH (PBE)](https://mdr.nims.go.jp/datasets/46916a3d-20c2-4180-b057-b7de13d93174) ## Fulltext phono3py: version: "3.3.1" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 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, 2.002585598921431, 2.002585598921431 ] # a - [ 2.002585598921431, 0.000000000000000, 2.002585598921431 ] # b - [ 2.002585598921431, 2.002585598921431, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.249677217427956, 0.249677217427956, 0.249677217427956 ] # a* - [ 0.249677217427956, -0.249677217427956, 0.249677217427956 ] # b* - [ 0.249677217427956, 0.249677217427956, -0.249677217427956 ] # c*unit_cell: lattice: - [ 4.005171197842863, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.005171197842863, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.005171197842863 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5supercell: lattice: - [ 8.010342395685726, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.010342395685726, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.010342395685726 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: H # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.002585598921431, 2.002585598921431 ] # a - [ 2.002585598921431, 0.000000000000000, 2.002585598921431 ] # b - [ 2.002585598921431, 2.002585598921431, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.249677217427956, 0.249677217427956, 0.249677217427956 ] # a* - [ 0.249677217427956, -0.249677217427956, 0.249677217427956 ] # b* - [ 0.249677217427956, 0.249677217427956, -0.249677217427956 ] # c*phonon_supercell: lattice: - [ 16.020684791371451, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.020684791371451, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.020684791371451 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Li # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 63 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 82 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 84 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 86 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 87 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 88 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 89 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 90 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 91 coordinates: [ 0.500000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - 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