# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/abf0a1d6-0d33-4e46-807f-7565df8942be/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 Pr20AlSi19N33Cl2O19 / Pm (6) / materials id 721011](https://mdr.nims.go.jp/datasets/ceed3836-d87b-44f6-a641-f8b136ca66e7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pm" number: 6 Hall_symbol: "P -2y"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.551976620000000, 0.000000000000000, 0.007809450000000 ] # a - [ 0.000000000000000, 11.611084890000001, 0.000000000000000 ] # b - [ -0.026179870000000, 0.000000000000000, 11.164262239999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.996725250000000, 0.835503470000000, 0.001489570000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.101620210000000, 0.000000000000000, 0.362091200000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.130965050000000, 0.500000000000000, 0.117602750000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.139553710000000, 0.229866960000000, 0.605780060000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.139553710000000, 0.770133040000000, 0.605780060000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.354597130000000, 0.243310880000000, 0.104482270000000 ] mass: 140.907650 - symbol: Pr # 7 coordinates: [ 0.354597130000000, 0.756689120000000, 0.104482270000000 ] mass: 140.907650 - symbol: Pr # 8 coordinates: [ 0.375836180000000, 0.500000000000000, 0.619400690000000 ] mass: 140.907650 - symbol: Pr # 9 coordinates: [ 0.386859360000000, 0.000000000000000, 0.872906980000000 ] mass: 140.907650 - symbol: Pr # 10 coordinates: [ 0.501790370000000, 0.827599500000000, 0.497979860000000 ] mass: 140.907650 - symbol: Pr # 11 coordinates: [ 0.501790370000000, 0.172400500000000, 0.497979860000000 ] mass: 140.907650 - symbol: Pr # 12 coordinates: [ 0.631759490000000, 0.000000000000000, 0.125197260000000 ] mass: 140.907650 - symbol: Pr # 13 coordinates: [ 0.638548030000000, 0.500000000000000, 0.383813820000000 ] mass: 140.907650 - symbol: Pr # 14 coordinates: [ 0.646297500000000, 0.227273140000000, 0.895179680000000 ] mass: 140.907650 - symbol: Pr # 15 coordinates: [ 0.646297500000000, 0.772726860000000, 0.895179680000000 ] mass: 140.907650 - symbol: Pr # 16 coordinates: [ 0.858579810000000, 0.236711950000000, 0.399576100000000 ] mass: 140.907650 - symbol: Pr # 17 coordinates: [ 0.858579810000000, 0.763288050000000, 0.399576100000000 ] mass: 140.907650 - symbol: Pr # 18 coordinates: [ 0.873425010000000, 0.500000000000000, 0.881143860000000 ] mass: 140.907650 - symbol: Pr # 19 coordinates: [ 0.860241580000000, 0.000000000000000, 0.627471260000000 ] mass: 140.907650 - symbol: Pr # 20 coordinates: [ 0.996725250000000, 0.164496530000000, 0.001489570000000 ] mass: 140.907650 - symbol: Al # 21 coordinates: [ 0.220226700000000, 0.000000000000000, 0.107917730000000 ] mass: 26.981539 - symbol: Si # 22 coordinates: [ 0.115315480000000, 0.249580600000000, 0.257592820000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.115315480000000, 0.750419400000000, 0.257592820000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.150536300000000, 0.636058030000000, 0.856182800000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.150536300000000, 0.363941970000000, 0.856182800000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.294355340000000, 0.000000000000000, 0.608790530000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.348818680000000, 0.633386460000000, 0.357709330000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.348818680000000, 0.366613540000000, 0.357709330000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.384568020000000, 0.753015020000000, 0.757096030000000 ] mass: 28.085500 - 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symbol: Pr # 2 coordinates: [ 0.101620210000000, 0.000000000000000, 0.362091200000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.130965050000000, 0.500000000000000, 0.117602750000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.139553710000000, 0.229866960000000, 0.605780060000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.139553710000000, 0.770133040000000, 0.605780060000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.354597130000000, 0.243310880000000, 0.104482270000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.354597130000000, 0.756689120000000, 0.104482270000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.375836180000000, 0.500000000000000, 0.619400690000000 ] mass: 140.907650 reduced_to: 8 - symbol: Pr # 9 coordinates: [ 0.386859360000000, 0.000000000000000, 0.872906980000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.501790370000000, 0.827599500000000, 0.497979860000000 ] mass: 140.907650 reduced_to: 10 - 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symbol: Pr # 20 coordinates: [ 0.996725250000000, 0.164496530000000, 0.001489570000000 ] mass: 140.907650 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.220226700000000, 0.000000000000000, 0.107917730000000 ] mass: 26.981539 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.115315480000000, 0.249580600000000, 0.257592820000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.115315480000000, 0.750419400000000, 0.257592820000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.150536300000000, 0.636058030000000, 0.856182800000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.150536300000000, 0.363941970000000, 0.856182800000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.294355340000000, 0.000000000000000, 0.608790530000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.348818680000000, 0.633386460000000, 0.357709330000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.348818680000000, 0.366613540000000, 0.357709330000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.384568020000000, 0.753015020000000, 0.757096030000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.384568020000000, 0.246984980000000, 0.757096030000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.613172430000000, 0.246185340000000, 0.242668500000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.613172430000000, 0.753814660000000, 0.242668500000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.653245420000000, 0.635872300000000, 0.646467020000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.653245420000000, 0.364127700000000, 0.646467020000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.718328320000000, 0.000000000000000, 0.385463550000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.783930270000000, 0.000000000000000, 0.894878450000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.847174060000000, 0.634920850000000, 0.143975920000000 ] mass: 28.085500 reduced_to: 37 - 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