# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16d8af02-8114-46f3-a196-e93e805ab346/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 PrCuS2 / P2_1/c (14) / materials id 16684](https://mdr.nims.go.jp/datasets/e4e8f242-51d9-4743-b023-5988322f668a) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.418395440000000, 0.000000000000000, 0.002994930000000 ] # a - [ 0.000000000000000, 7.155492660000000, 0.000000000000000 ] # b - [ -0.893785810000000, 0.000000000000000, 6.738722600000000 ] # c points: - symbol: S # 1 coordinates: [ 0.409383540000000, 0.275782780000000, 0.500206710000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.590616460000000, 0.775782780000000, 0.999793290000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.590616460000000, 0.724217220000000, 0.499793290000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.409383540000000, 0.224217220000000, 0.000206710000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.093228450000000, 0.888696830000000, 0.275629390000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.093228450000000, 0.611303170000000, 0.775629390000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.906771550000000, 0.111303170000000, 0.724370610000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.906771550000000, 0.388696830000000, 0.224370610000000 ] mass: 32.065000 - symbol: Cu # 9 coordinates: [ 0.069722300000000, 0.335988090000000, 0.551212100000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.930277700000000, 0.664011910000000, 0.448787900000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.930277700000000, 0.835988090000000, 0.948787900000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.069722300000000, 0.164011910000000, 0.051212100000000 ] mass: 63.546000 - symbol: Pr # 13 coordinates: [ 0.689780420000000, 0.051382950000000, 0.301233030000000 ] mass: 140.907650 - symbol: Pr # 14 coordinates: [ 0.310219580000000, 0.551382950000000, 0.198766970000000 ] mass: 140.907650 - symbol: Pr # 15 coordinates: [ 0.310219580000000, 0.948617050000000, 0.698766970000000 ] mass: 140.907650 - symbol: Pr # 16 coordinates: [ 0.689780420000000, 0.448617050000000, 0.801233030000000 ] mass: 140.907650 reciprocal_lattice: # without 2pi - [ 0.155792537839830, 0.000000000000000, 0.020663435474422 ] # a* - [ 0.000000000000000, 0.139752781187257, 0.000000000000000 ] # b* - [ -0.000069239791137, 0.000000000000000, 0.148386893750040 ] # c*unit_cell: lattice: - [ 6.418395440000000, 0.000000000000000, 0.002994930000000 ] # a - [ 0.000000000000000, 7.155492660000000, 0.000000000000000 ] # b - [ -0.893785810000000, 0.000000000000000, 6.738722600000000 ] # c points: - symbol: S # 1 coordinates: [ 0.409383540000000, 0.275782780000000, 0.500206710000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.590616460000000, 0.775782780000000, 0.999793290000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.590616460000000, 0.724217220000000, 0.499793290000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.409383540000000, 0.224217220000000, 0.000206710000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.093228450000000, 0.888696830000000, 0.275629390000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.093228450000000, 0.611303170000000, 0.775629390000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.906771550000000, 0.111303170000000, 0.724370610000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.906771550000000, 0.388696830000000, 0.224370610000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.069722300000000, 0.335988090000000, 0.551212100000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.930277700000000, 0.664011910000000, 0.448787900000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.930277700000000, 0.835988090000000, 0.948787900000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.069722300000000, 0.164011910000000, 0.051212100000000 ] mass: 63.546000 reduced_to: 12 - symbol: Pr # 13 coordinates: [ 0.689780420000000, 0.051382950000000, 0.301233030000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.310219580000000, 0.551382950000000, 0.198766970000000 ] mass: 140.907650 reduced_to: 14 - symbol: Pr # 15 coordinates: [ 0.310219580000000, 0.948617050000000, 0.698766970000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 16 coordinates: [ 0.689780420000000, 0.448617050000000, 0.801233030000000 ] mass: 140.907650 reduced_to: 16supercell: lattice: - [ 12.836790880000001, 0.000000000000000, 0.005989860000000 ] # a - [ 0.000000000000000, 14.310985320000000, 0.000000000000000 ] # b - [ -1.787571620000000, 0.000000000000000, 13.477445200000000 ] # c points: - symbol: S # 1 coordinates: [ 0.204691770000000, 0.137891390000000, 0.250103355000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.704691770000000, 0.137891390000000, 0.250103355000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.204691770000000, 0.637891390000000, 0.250103355000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.704691770000000, 0.637891390000000, 0.250103355000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.204691770000000, 0.137891390000000, 0.750103355000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.704691770000000, 0.137891390000000, 0.750103355000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.204691770000000, 0.637891390000000, 0.750103355000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 62 coordinates: [ 0.953385775000000, 0.194348415000000, 0.612185305000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.453385775000000, 0.694348415000000, 0.612185305000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.953385775000000, 0.694348415000000, 0.612185305000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.034861150000000, 0.167994045000000, 0.275606050000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.534861150000000, 0.167994045000000, 0.275606050000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.034861150000000, 0.667994045000000, 0.275606050000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.534861150000000, 0.667994045000000, 0.275606050000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.034861150000000, 0.167994045000000, 0.775606050000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.534861150000000, 0.167994045000000, 0.775606050000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.034861150000000, 0.667994045000000, 0.775606050000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.534861150000000, 0.667994045000000, 0.775606050000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.465138850000000, 0.332005955000000, 0.224393950000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.965138850000000, 0.332005955000000, 0.224393950000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.465138850000000, 0.832005955000000, 0.224393950000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.965138850000000, 0.832005955000000, 0.224393950000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.465138850000000, 0.332005955000000, 0.724393950000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.965138850000000, 0.332005955000000, 0.724393950000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.465138850000000, 0.832005955000000, 0.724393950000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.965138850000000, 0.832005955000000, 0.724393950000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.465138850000000, 0.417994045000000, 0.474393950000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.965138850000000, 0.417994045000000, 0.474393950000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.465138850000000, 0.917994045000000, 0.474393950000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.965138850000000, 0.917994045000000, 0.474393950000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.465138850000000, 0.417994045000000, 0.974393950000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.965138850000000, 0.417994045000000, 0.974393950000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.465138850000000, 0.917994045000000, 0.974393950000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.965138850000000, 0.917994045000000, 0.974393950000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.034861150000000, 0.082005955000000, 0.025606050000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.534861150000000, 0.082005955000000, 0.025606050000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.034861150000000, 0.582005955000000, 0.025606050000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.534861150000000, 0.582005955000000, 0.025606050000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.034861150000000, 0.082005955000000, 0.525606050000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.534861150000000, 0.082005955000000, 0.525606050000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.034861150000000, 0.582005955000000, 0.525606050000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.534861150000000, 0.582005955000000, 0.525606050000000 ] mass: 63.546000 reduced_to: 89 - symbol: Pr # 97 coordinates: [ 0.344890210000000, 0.025691475000000, 0.150616515000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 98 coordinates: [ 0.844890210000000, 0.025691475000000, 0.150616515000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 99 coordinates: [ 0.344890210000000, 0.525691475000000, 0.150616515000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 100 coordinates: [ 0.844890210000000, 0.525691475000000, 0.150616515000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 101 coordinates: [ 0.344890210000000, 0.025691475000000, 0.650616515000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 102 coordinates: [ 0.844890210000000, 0.025691475000000, 0.650616515000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 103 coordinates: [ 0.344890210000000, 0.525691475000000, 0.650616515000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 104 coordinates: [ 0.844890210000000, 0.525691475000000, 0.650616515000000 ] mass: 140.907650 reduced_to: 97 - symbol: Pr # 105 coordinates: [ 0.155109790000000, 0.275691475000000, 0.099383485000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 106 coordinates: [ 0.655109790000000, 0.275691475000000, 0.099383485000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 107 coordinates: [ 0.155109790000000, 0.775691475000000, 0.099383485000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 108 coordinates: [ 0.655109790000000, 0.775691475000000, 0.099383485000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 109 coordinates: [ 0.155109790000000, 0.275691475000000, 0.599383485000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 110 coordinates: [ 0.655109790000000, 0.275691475000000, 0.599383485000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 111 coordinates: [ 0.155109790000000, 0.775691475000000, 0.599383485000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 112 coordinates: [ 0.655109790000000, 0.775691475000000, 0.599383485000000 ] mass: 140.907650 reduced_to: 105 - symbol: Pr # 113 coordinates: [ 0.155109790000000, 0.474308525000000, 0.349383485000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 114 coordinates: [ 0.655109790000000, 0.474308525000000, 0.349383485000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 115 coordinates: [ 0.155109790000000, 0.974308525000000, 0.349383485000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 116 coordinates: [ 0.655109790000000, 0.974308525000000, 0.349383485000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 117 coordinates: [ 0.155109790000000, 0.474308525000000, 0.849383485000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 118 coordinates: [ 0.655109790000000, 0.474308525000000, 0.849383485000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 119 coordinates: [ 0.155109790000000, 0.974308525000000, 0.849383485000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 120 coordinates: [ 0.655109790000000, 0.974308525000000, 0.849383485000000 ] mass: 140.907650 reduced_to: 113 - symbol: Pr # 121 coordinates: [ 0.344890210000000, 0.224308525000000, 0.400616515000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 122 coordinates: [ 0.844890210000000, 0.224308525000000, 0.400616515000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 123 coordinates: [ 0.344890210000000, 0.724308525000000, 0.400616515000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 124 coordinates: [ 0.844890210000000, 0.724308525000000, 0.400616515000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 125 coordinates: [ 0.344890210000000, 0.224308525000000, 0.900616515000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 126 coordinates: [ 0.844890210000000, 0.224308525000000, 0.900616515000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 127 coordinates: [ 0.344890210000000, 0.724308525000000, 0.900616515000000 ] mass: 140.907650 reduced_to: 121 - symbol: Pr # 128 coordinates: [ 0.844890210000000, 0.724308525000000, 0.900616515000000 ] mass: 140.907650 reduced_to: 121born_effective_charge:- # 1 (S) - [ -2.378667270000000, 0.050636610000000, 0.150470450000000 ] - [ 0.037112700000000, -2.921875630000000, 0.209097770000000 ] - [ -0.007578730000000, 0.320034920000000, -2.361319260000000 ]- # 2 (S) - [ -2.378667270000000, -0.050636610000000, 0.150470450000000 ] - [ -0.037112700000000, -2.921875630000000, -0.209097770000000 ] - [ -0.007578730000000, -0.320034920000000, -2.361319260000000 ]- # 3 (S) - [ -2.378667270000000, 0.050636610000000, 0.150470450000000 ] - [ 0.037112700000000, -2.921875630000000, 0.209097770000000 ] - [ -0.007578730000000, 0.320034920000000, -2.361319260000000 ]- # 4 (S) - [ -2.378667270000000, -0.050636610000000, 0.150470450000000 ] - [ -0.037112700000000, -2.921875630000000, -0.209097770000000 ] - [ -0.007578730000000, -0.320034920000000, -2.361319260000000 ]- # 5 (S) - [ -2.233061240000000, 0.450521170000000, -0.246891050000000 ] - [ 0.621718030000000, -2.587558110000000, -0.067996480000000 ] - [ -0.099436730000000, -0.150409640000000, -2.634236650000000 ]- # 6 (S) - [ -2.233061240000000, -0.450521170000000, -0.246891050000000 ] - [ -0.621718030000000, -2.587558110000000, 0.067996480000000 ] - [ -0.099436730000000, 0.150409640000000, -2.634236650000000 ]- # 7 (S) - [ -2.233061240000000, 0.450521170000000, -0.246891050000000 ] - [ 0.621718030000000, -2.587558110000000, -0.067996480000000 ] - [ -0.099436730000000, -0.150409640000000, -2.634236650000000 ]- # 8 (S) - [ -2.233061240000000, -0.450521170000000, -0.246891050000000 ] - [ -0.621718030000000, -2.587558110000000, 0.067996480000000 ] - [ -0.099436730000000, 0.150409640000000, -2.634236650000000 ]- # 9 (Cu) - [ 0.376710180000000, 0.034931360000000, 0.077722170000000 ] - [ 0.052942880000000, 0.702355980000000, 0.241888850000000 ] - [ 0.001434190000000, 0.186252120000000, 0.996161470000000 ]- # 10 (Cu) - [ 0.376710180000000, 0.034931360000000, 0.077722170000000 ] - [ 0.052942880000000, 0.702355980000000, 0.241888850000000 ] - [ 0.001434190000000, 0.186252120000000, 0.996161470000000 ]- # 11 (Cu) - [ 0.376710180000000, -0.034931360000000, 0.077722170000000 ] - [ -0.052942880000000, 0.702355980000000, -0.241888850000000 ] - [ 0.001434190000000, -0.186252120000000, 0.996161470000000 ]- # 12 (Cu) - [ 0.376710180000000, -0.034931360000000, 0.077722170000000 ] - [ -0.052942880000000, 0.702355980000000, -0.241888850000000 ] - [ 0.001434190000000, -0.186252120000000, 0.996161470000000 ]- # 13 (Pr) - [ 4.235018320000000, -0.158123180000000, 0.018698430000000 ] - [ -0.203167290000000, 4.807077750000000, 0.018233280000000 ] - [ 0.105581270000000, 0.304351360000000, 3.999394440000000 ]- # 14 (Pr) - [ 4.235018320000000, 0.158123180000000, 0.018698430000000 ] - [ 0.203167290000000, 4.807077750000000, -0.018233280000000 ] - [ 0.105581270000000, -0.304351360000000, 3.999394440000000 ]- # 15 (Pr) - [ 4.235018320000000, -0.158123180000000, 0.018698430000000 ] - [ -0.203167290000000, 4.807077750000000, 0.018233280000000 ] - [ 0.105581270000000, 0.304351360000000, 3.999394440000000 ]- # 16 (Pr) - [ 4.235018320000000, 0.158123180000000, 0.018698430000000 ] - [ 0.203167290000000, 4.807077750000000, -0.018233280000000 ] - [ 0.105581270000000, -0.304351360000000, 3.999394440000000 ]dielectric_constant: - [ 9.653527929999999, 0.000000000000000, 0.102165640000000 ] - [ 0.000000000000000, 10.990130690000001, 0.000000000000000 ] - 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