# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7b2706b-ec26-41b3-a429-38cf8c5d156d/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 H4BrN / P4/nmm (129) / materials id 23675](https://mdr.nims.go.jp/datasets/d4253212-63b4-45d2-9d07-85506aa88ea6) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.664636060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.664636060000000, 0.000000000000000 ] # b - 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symbol: N # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 97 - symbol: N # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 97 - symbol: N # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 97 - symbol: N # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 109 - symbol: N # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 109 - symbol: N # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 109 - symbol: N # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 109 - symbol: N # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 109 - symbol: N # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 109 - symbol: N # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 109 - symbol: N # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 109 - symbol: Br # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.186128516666667 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.186128516666667 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.186128516666667 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.186128516666667 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.519461850000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.519461850000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.519461850000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.519461850000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 129 coordinates: [ 0.000000000000000, 0.250000000000000, 0.852795183333333 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 130 coordinates: [ 0.500000000000000, 0.250000000000000, 0.852795183333333 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 131 coordinates: [ 0.000000000000000, 0.750000000000000, 0.852795183333333 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 132 coordinates: [ 0.500000000000000, 0.750000000000000, 0.852795183333333 ] mass: 79.904000 reduced_to: 121 - 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