# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fcc9b5c3-12c3-40cb-9ead-9e193ad59505/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 [Ab-initio phonon calculation for SnBr2 / P4_2/mnm (136) / materials id 978985](https://mdr.nims.go.jp/datasets/45db1e5d-1f28-48b0-926a-e16d5a1894cd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 6.984013140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.984013140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.339913040000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Br # 3 coordinates: [ 0.297445890000000, 0.297445890000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.702554110000000, 0.702554110000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.797445890000000, 0.202554110000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.202554110000000, 0.797445890000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.143184152142073, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143184152142073, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.230419363425770 ] # c*unit_cell: lattice: - [ 6.984013140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.984013140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.339913040000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.297445890000000, 0.297445890000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.702554110000000, 0.702554110000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.797445890000000, 0.202554110000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.202554110000000, 0.797445890000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 6supercell: lattice: - [ 13.968026280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.968026280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.359652160000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Br # 33 coordinates: [ 0.148722945000000, 0.148722945000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.648722945000000, 0.148722945000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.148722945000000, 0.648722945000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.648722945000000, 0.648722945000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.148722945000000, 0.148722945000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.648722945000000, 0.148722945000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.148722945000000, 0.648722945000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.648722945000000, 0.648722945000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.148722945000000, 0.148722945000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 42 coordinates: [ 0.648722945000000, 0.148722945000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 43 coordinates: [ 0.148722945000000, 0.648722945000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 44 coordinates: [ 0.648722945000000, 0.648722945000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 45 coordinates: [ 0.148722945000000, 0.148722945000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 46 coordinates: [ 0.648722945000000, 0.148722945000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 47 coordinates: [ 0.148722945000000, 0.648722945000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 48 coordinates: [ 0.648722945000000, 0.648722945000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 49 coordinates: [ 0.351277055000000, 0.351277055000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.851277055000000, 0.351277055000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.351277055000000, 0.851277055000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.851277055000000, 0.851277055000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.351277055000000, 0.351277055000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.851277055000000, 0.351277055000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.351277055000000, 0.851277055000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.851277055000000, 0.851277055000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.351277055000000, 0.351277055000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.851277055000000, 0.351277055000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.351277055000000, 0.851277055000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.851277055000000, 0.851277055000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.351277055000000, 0.351277055000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 62 coordinates: [ 0.851277055000000, 0.351277055000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - 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symbol: Br # 72 coordinates: [ 0.898722945000000, 0.601277055000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.398722945000000, 0.101277055000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 74 coordinates: [ 0.898722945000000, 0.101277055000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 75 coordinates: [ 0.398722945000000, 0.601277055000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 76 coordinates: [ 0.898722945000000, 0.601277055000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 77 coordinates: [ 0.398722945000000, 0.101277055000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 78 coordinates: [ 0.898722945000000, 0.101277055000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 79 coordinates: [ 0.398722945000000, 0.601277055000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 80 coordinates: [ 0.898722945000000, 0.601277055000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 65 - 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symbol: Br # 90 coordinates: [ 0.601277055000000, 0.398722945000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 91 coordinates: [ 0.101277055000000, 0.898722945000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 92 coordinates: [ 0.601277055000000, 0.898722945000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 93 coordinates: [ 0.101277055000000, 0.398722945000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 94 coordinates: [ 0.601277055000000, 0.398722945000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 95 coordinates: [ 0.101277055000000, 0.898722945000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 96 coordinates: [ 0.601277055000000, 0.898722945000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 81born_effective_charge:- # 1 (Sn) - [ 3.974191140000000, 0.827833830000000, 0.000000000000000 ] - [ 0.827833830000000, 3.974191140000000, 0.000000000000000 ] - 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