# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5b9886f-1efa-4ab0-a3ae-5472ee23f671/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 Sm2(CN2)3 / C2/m (12) / materials id 568498](https://mdr.nims.go.jp/datasets/ca1856e9-9012-4a04-b866-85ccf04fb958) ## 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/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Sm # 6 coordinates: [ 0.134490550000000, 0.666666666666667, 0.536027630000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 7 coordinates: [ 0.365509450000000, 0.166666666666667, 0.463972370000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.365509450000000, 0.500000000000000, 0.463972370000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.365509450000000, 0.833333333333333, 0.463972370000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 10 coordinates: [ 0.365509450000000, 0.166666666666667, 0.963972370000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 11 coordinates: [ 0.365509450000000, 0.500000000000000, 0.963972370000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 12 coordinates: [ 0.365509450000000, 0.833333333333333, 0.963972370000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 13 coordinates: [ 0.634490550000000, 0.166666666666667, 0.036027630000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 14 coordinates: [ 0.634490550000000, 0.500000000000000, 0.036027630000000 ] mass: 150.360000 reduced_to: 1 - 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symbol: N # 114 coordinates: [ 0.843239310000000, 0.833333333333333, 0.817730500000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 115 coordinates: [ 0.987665660000000, 0.000000000000000, 0.132922185000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 116 coordinates: [ 0.987665660000000, 0.333333333333333, 0.132922185000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 117 coordinates: [ 0.987665660000000, 0.666666666666667, 0.132922185000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 118 coordinates: [ 0.987665660000000, 0.000000000000000, 0.632922185000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 119 coordinates: [ 0.987665660000000, 0.333333333333333, 0.632922185000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 120 coordinates: [ 0.987665660000000, 0.666666666666667, 0.632922185000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 121 coordinates: [ 0.689990320000000, 0.000000000000000, 0.415932705000000 ] mass: 14.006700 reduced_to: 85 - symbol: N # 122 coordinates: [ 0.689990320000000, 0.333333333333333, 0.415932705000000 ] mass: 14.006700 reduced_to: 85 - 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