# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed4b871f-987b-40ad-8750-abd7a7fec9c5/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 NiP2 / C2/c (15) / materials id 486](https://mdr.nims.go.jp/datasets/90a1a82d-ab5f-493f-8272-9759ede1cff8) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.149934870000000, -2.782933975000000, -0.022730365000000 ] # a - [ 3.149934870000000, 2.782933975000000, -0.022730365000000 ] # b - [ -2.727874000000000, 0.000000000000000, 4.861460970000000 ] # c points: - symbol: P # 1 coordinates: [ 0.588227910000000, 0.814653730000000, 0.335529230000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.185346270000000, 0.411772090000000, 0.164470770000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.814653730000000, 0.588227910000000, 0.835529230000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.411772090000000, 0.185346270000000, 0.664470770000000 ] mass: 30.973762 - symbol: Ni # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.693400 - symbol: Ni # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.693400 reciprocal_lattice: # without 2pi - [ 0.159378787079812, -0.179666497477720, 0.089430986304217 ] # a* - [ 0.159378787079812, 0.179666497477720, 0.089430986304217 ] # b* - [ 0.001490390656610, 0.000000000000000, 0.206535772706617 ] # c*unit_cell: lattice: - [ 6.299869740000000, 0.000000000000000, -0.045460730000000 ] # a - [ 0.000000000000000, 5.565867950000000, 0.000000000000000 ] # b - [ -2.727874000000000, 0.000000000000000, 4.861460970000000 ] # c points: - symbol: P # 1 coordinates: [ 0.201440820000000, 0.613212910000000, 0.335529230000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.298559180000000, 0.113212910000000, 0.164470770000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.201440820000000, 0.386787090000000, 0.835529230000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.298559180000000, 0.886787090000000, 0.664470770000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.701440820000000, 0.113212910000000, 0.335529230000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.798559180000000, 0.613212910000000, 0.164470770000000 ] mass: 30.973762 reduced_to: 2 - 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symbol: Ni # 110 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 111 coordinates: [ 0.125000000000000, 0.583333333333333, 0.000000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 112 coordinates: [ 0.625000000000000, 0.583333333333333, 0.000000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 113 coordinates: [ 0.125000000000000, 0.916666666666667, 0.000000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 114 coordinates: [ 0.625000000000000, 0.916666666666667, 0.000000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 115 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 116 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 117 coordinates: [ 0.125000000000000, 0.583333333333333, 0.500000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 118 coordinates: [ 0.625000000000000, 0.583333333333333, 0.500000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 119 coordinates: [ 0.125000000000000, 0.916666666666667, 0.500000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 120 coordinates: [ 0.625000000000000, 0.916666666666667, 0.500000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 121 coordinates: [ 0.375000000000000, 0.250000000000000, 0.250000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 122 coordinates: [ 0.875000000000000, 0.250000000000000, 0.250000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 123 coordinates: [ 0.375000000000000, 0.583333333333333, 0.250000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 124 coordinates: [ 0.875000000000000, 0.583333333333333, 0.250000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 125 coordinates: [ 0.375000000000000, 0.916666666666667, 0.250000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 126 coordinates: [ 0.875000000000000, 0.916666666666667, 0.250000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 127 coordinates: [ 0.375000000000000, 0.250000000000000, 0.750000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 128 coordinates: [ 0.875000000000000, 0.250000000000000, 0.750000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 129 coordinates: [ 0.375000000000000, 0.583333333333333, 0.750000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 130 coordinates: [ 0.875000000000000, 0.583333333333333, 0.750000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 131 coordinates: [ 0.375000000000000, 0.916666666666667, 0.750000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 132 coordinates: [ 0.875000000000000, 0.916666666666667, 0.750000000000000 ] mass: 58.693400 reduced_to: 97 - symbol: Ni # 133 coordinates: [ 0.375000000000000, 0.083333333333333, 0.000000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 134 coordinates: [ 0.875000000000000, 0.083333333333333, 0.000000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 135 coordinates: [ 0.375000000000000, 0.416666666666667, 0.000000000000000 ] mass: 58.693400 reduced_to: 109 - symbol: Ni # 136 coordinates: [ 0.875000000000000, 0.416666666666667, 0.000000000000000 ] mass: 58.693400 reduced_to: 109 - 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