# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24b3eb4a-78da-4ca4-8e37-7e03013d1f34/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 PH4Br / P4/nmm (129) / materials id 27689](https://mdr.nims.go.jp/datasets/26076fd4-0e29-4832-a03e-4a62ed83dc50) ## 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: - [ 5.788765060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.788765060000000, 0.000000000000000 ] # b - 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symbol: P # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 97 - symbol: P # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 97 - symbol: P # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 97 - symbol: P # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 97 - symbol: P # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 97 - 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symbol: P # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 109 - symbol: P # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 109 - symbol: P # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 109 - symbol: P # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 109 - symbol: P # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 109 - symbol: P # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 109 - symbol: Br # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.131385390000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.131385390000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.131385390000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.131385390000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.464718723333333 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.464718723333333 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.464718723333333 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.464718723333333 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 129 coordinates: [ 0.250000000000000, 0.000000000000000, 0.798052056666667 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 130 coordinates: [ 0.750000000000000, 0.000000000000000, 0.798052056666667 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 131 coordinates: [ 0.250000000000000, 0.500000000000000, 0.798052056666667 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 132 coordinates: [ 0.750000000000000, 0.500000000000000, 0.798052056666667 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.201947943333333 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.201947943333333 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 135 coordinates: [ 0.000000000000000, 0.750000000000000, 0.201947943333333 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 136 coordinates: [ 0.500000000000000, 0.750000000000000, 0.201947943333333 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 137 coordinates: [ 0.000000000000000, 0.250000000000000, 0.535281276666667 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 138 coordinates: [ 0.500000000000000, 0.250000000000000, 0.535281276666667 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 139 coordinates: [ 0.000000000000000, 0.750000000000000, 0.535281276666667 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 140 coordinates: [ 0.500000000000000, 0.750000000000000, 0.535281276666667 ] mass: 79.904000 reduced_to: 133 - symbol: Br # 141 coordinates: [ 0.000000000000000, 0.250000000000000, 0.868614610000000 ] mass: 79.904000 reduced_to: 133 - 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