# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0004d4c-3e7d-4285-b248-4647de825b32/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 FeBr2 / P-3m1 (164) / materials id 22880](https://mdr.nims.go.jp/datasets/f3ef909c-2c8e-41c7-a0d2-8681c1d3522f) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.530662450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.765331220000000, 3.057643360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.826966289999999 ] # c points: - symbol: Fe # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 - symbol: Br # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.781928380000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.218071620000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.283232966663239, 0.163524629825970, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.327049260578251, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171615888994614 ] # c*unit_cell: lattice: - [ 3.530662450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.765331220000000, 3.057643360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.826966290000000 ] # c points: - symbol: Fe # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.781928380000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.218071620000000 ] mass: 79.904000 reduced_to: 3supercell: lattice: - [ 14.122649800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.061324880000000, 12.230573440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.480898869999997 ] # c points: - symbol: Fe # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - symbol: Fe # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 55.845000 reduced_to: 1 - 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symbol: Br # 133 coordinates: [ 0.083333332500000, 0.416666667500000, 0.739357206666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 134 coordinates: [ 0.333333332500000, 0.416666667500000, 0.739357206666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 135 coordinates: [ 0.583333332500000, 0.416666667500000, 0.739357206666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 136 coordinates: [ 0.833333332500000, 0.416666667500000, 0.739357206666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 137 coordinates: [ 0.083333332500000, 0.666666667500000, 0.739357206666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 138 coordinates: [ 0.333333332500000, 0.666666667500000, 0.739357206666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 139 coordinates: [ 0.583333332500000, 0.666666667500000, 0.739357206666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 140 coordinates: [ 0.833333332500000, 0.666666667500000, 0.739357206666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 141 coordinates: [ 0.083333332500000, 0.916666667500000, 0.739357206666667 ] mass: 79.904000 reduced_to: 97 - 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