# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e53d8b19-7e09-4c1c-831b-69c46317c0a8/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 Ag2S / P2_1/c (14) / materials id 610517](https://mdr.nims.go.jp/datasets/879df11c-8a08-4fec-8aca-604e31855a0c) ## 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:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.268778769999999, 0.000000000000000, 0.042763160000000 ] # a - [ 0.000000000000000, 6.983010400000000, 0.000000000000000 ] # b - [ -2.703241420000000, 0.000000000000000, 7.307528590000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.514604490000000, 0.496709460000000, 0.813391320000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.485395510000000, 0.503290540000000, 0.186608680000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.151358980000000, 0.313322310000000, 0.441051860000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.485395510000000, 0.996709460000000, 0.686608680000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.514604490000000, 0.003290540000000, 0.313391320000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.848641020000000, 0.686677690000000, 0.558948140000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.151358980000000, 0.186677690000000, 0.941051860000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.848641020000000, 0.813322310000000, 0.058948140000000 ] mass: 107.868200 - symbol: S # 9 coordinates: [ 0.756732960000000, 0.211310980000000, 0.139533620000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.243267040000000, 0.711310980000000, 0.360466380000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.243267040000000, 0.788689020000000, 0.860466380000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.756732960000000, 0.288689020000000, 0.639533620000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.233394127183957, 0.000000000000000, 0.086338447262704 ] # a* - [ 0.000000000000000, 0.143204712970211, 0.000000000000000 ] # b* - [ -0.001365806548809, 0.000000000000000, 0.136339924352667 ] # c*unit_cell: lattice: - [ 4.268778770000000, 0.000000000000000, 0.042763160000000 ] # a - [ 0.000000000000000, 6.983010400000000, 0.000000000000000 ] # b - [ -2.703241420000000, 0.000000000000000, 7.307528590000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.514604490000000, 0.496709460000000, 0.813391320000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.485395510000000, 0.503290540000000, 0.186608680000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.151358980000000, 0.313322310000000, 0.441051860000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.485395510000000, 0.996709460000000, 0.686608680000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.514604490000000, 0.003290540000000, 0.313391320000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.848641020000000, 0.686677690000000, 0.558948140000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.151358980000000, 0.186677690000000, 0.941051860000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.848641020000000, 0.813322310000000, 0.058948140000000 ] mass: 107.868200 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.756732960000000, 0.211310980000000, 0.139533620000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.243267040000000, 0.711310980000000, 0.360466380000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.243267040000000, 0.788689020000000, 0.860466380000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.756732960000000, 0.288689020000000, 0.639533620000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 12.806336309999999, 0.000000000000000, 0.128289480000000 ] # a - [ 0.000000000000000, 13.966020800000001, 0.000000000000000 ] # b - [ -5.406482840000000, 0.000000000000000, 14.615057180000001 ] # c points: - symbol: Ag # 1 coordinates: [ 0.171534830000000, 0.248354730000000, 0.406695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.504868163333333, 0.248354730000000, 0.406695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.838201496666667, 0.248354730000000, 0.406695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.171534830000000, 0.748354730000000, 0.406695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.504868163333333, 0.748354730000000, 0.406695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.838201496666667, 0.748354730000000, 0.406695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.171534830000000, 0.248354730000000, 0.906695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.504868163333333, 0.248354730000000, 0.906695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 9 coordinates: [ 0.838201496666667, 0.248354730000000, 0.906695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 10 coordinates: [ 0.171534830000000, 0.748354730000000, 0.906695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 11 coordinates: [ 0.504868163333333, 0.748354730000000, 0.906695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 12 coordinates: [ 0.838201496666667, 0.748354730000000, 0.906695660000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 13 coordinates: [ 0.161798503333333, 0.251645270000000, 0.093304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.495131836666667, 0.251645270000000, 0.093304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.828465170000000, 0.251645270000000, 0.093304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.161798503333333, 0.751645270000000, 0.093304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.495131836666667, 0.751645270000000, 0.093304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.828465170000000, 0.751645270000000, 0.093304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.161798503333333, 0.251645270000000, 0.593304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 20 coordinates: [ 0.495131836666667, 0.251645270000000, 0.593304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 21 coordinates: [ 0.828465170000000, 0.251645270000000, 0.593304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 22 coordinates: [ 0.161798503333333, 0.751645270000000, 0.593304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 23 coordinates: [ 0.495131836666667, 0.751645270000000, 0.593304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 24 coordinates: [ 0.828465170000000, 0.751645270000000, 0.593304340000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 25 coordinates: [ 0.050452993333333, 0.156661155000000, 0.220525930000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.383786326666667, 0.156661155000000, 0.220525930000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.717119660000000, 0.156661155000000, 0.220525930000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.050452993333333, 0.656661155000000, 0.220525930000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.383786326666667, 0.656661155000000, 0.220525930000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 30 coordinates: [ 0.717119660000000, 0.656661155000000, 0.220525930000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 31 coordinates: [ 0.050452993333333, 0.156661155000000, 0.720525930000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 32 coordinates: [ 0.383786326666667, 0.156661155000000, 0.720525930000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 33 coordinates: [ 0.717119660000000, 0.156661155000000, 0.720525930000000 ] mass: 107.868200 reduced_to: 25 - 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symbol: Ag # 43 coordinates: [ 0.161798503333333, 0.498354730000000, 0.843304340000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 44 coordinates: [ 0.495131836666667, 0.498354730000000, 0.843304340000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 45 coordinates: [ 0.828465170000000, 0.498354730000000, 0.843304340000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 46 coordinates: [ 0.161798503333333, 0.998354730000000, 0.843304340000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 47 coordinates: [ 0.495131836666667, 0.998354730000000, 0.843304340000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 48 coordinates: [ 0.828465170000000, 0.998354730000000, 0.843304340000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 49 coordinates: [ 0.171534830000000, 0.001645270000000, 0.156695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 50 coordinates: [ 0.504868163333333, 0.001645270000000, 0.156695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 51 coordinates: [ 0.838201496666667, 0.001645270000000, 0.156695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 52 coordinates: [ 0.171534830000000, 0.501645270000000, 0.156695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 53 coordinates: [ 0.504868163333333, 0.501645270000000, 0.156695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 54 coordinates: [ 0.838201496666667, 0.501645270000000, 0.156695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 55 coordinates: [ 0.171534830000000, 0.001645270000000, 0.656695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 56 coordinates: [ 0.504868163333333, 0.001645270000000, 0.656695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 57 coordinates: [ 0.838201496666667, 0.001645270000000, 0.656695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 58 coordinates: [ 0.171534830000000, 0.501645270000000, 0.656695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 59 coordinates: [ 0.504868163333333, 0.501645270000000, 0.656695660000000 ] mass: 107.868200 reduced_to: 49 - symbol: Ag # 60 coordinates: [ 0.838201496666667, 0.501645270000000, 0.656695660000000 ] mass: 107.868200 reduced_to: 49 - 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symbol: S # 142 coordinates: [ 0.252244320000000, 0.644344510000000, 0.819766810000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 143 coordinates: [ 0.585577653333333, 0.644344510000000, 0.819766810000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 144 coordinates: [ 0.918910986666667, 0.644344510000000, 0.819766810000000 ] mass: 32.065000 reduced_to: 133born_effective_charge:- # 1 (Ag) - [ 0.889586300000000, -0.170246330000000, -0.137859460000000 ] - [ -0.311701490000000, 1.305424190000000, -0.060468150000000 ] - [ -0.190201550000000, -0.162482460000000, 0.991143710000000 ]- # 2 (Ag) - [ 0.889586300000000, -0.170246330000000, -0.137859460000000 ] - [ -0.311701490000000, 1.305424190000000, -0.060468150000000 ] - [ -0.190201550000000, -0.162482460000000, 0.991143710000000 ]- # 3 (Ag) - [ 1.267785740000000, 0.173884250000000, 0.163144920000000 ] - [ 0.193175410000000, 0.877731990000000, -0.023686010000000 ] - [ 0.150925410000000, 0.023152290000000, 1.269812170000000 ]- # 4 (Ag) - 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