# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5f674bf-871a-4157-b451-b0e60a7d3198/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 K2ZnCl4 / Pna2_1 (33) / materials id 618177](https://mdr.nims.go.jp/datasets/ff7e450f-46f3-4fb1-b054-a92c6596145b) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.859749969999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.684753940000000, 0.000000000000000 ] # b - 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symbol: Zn # 10 coordinates: [ 0.217754930000000, 0.570815810000000, 0.757910350000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.782245070000000, 0.429184190000000, 0.257910350000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.717754930000000, 0.929184190000000, 0.757910350000000 ] mass: 65.380000 - symbol: Cl # 13 coordinates: [ 0.165493260000000, 0.151200170000000, 0.502593460000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.690284990000000, 0.596456840000000, 0.273142350000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.834506740000000, 0.848799830000000, 0.002593460000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.190284990000000, 0.903543160000000, 0.273142350000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.031794380000000, 0.424271630000000, 0.294891790000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.665493260000000, 0.348799830000000, 0.502593460000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.813288120000000, 0.856904470000000, 0.495723290000000 ] mass: 35.453000 - 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symbol: Cl # 49 coordinates: [ 0.082746630000000, 0.151200170000000, 0.251296730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.582746630000000, 0.151200170000000, 0.251296730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.082746630000000, 0.151200170000000, 0.751296730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.582746630000000, 0.151200170000000, 0.751296730000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.345142495000000, 0.596456840000000, 0.136571175000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.845142495000000, 0.596456840000000, 0.136571175000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.345142495000000, 0.596456840000000, 0.636571175000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.845142495000000, 0.596456840000000, 0.636571175000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.417253370000000, 0.848799830000000, 0.001296730000000 ] mass: 35.453000 reduced_to: 57 - 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symbol: Cl # 85 coordinates: [ 0.343355940000000, 0.356904470000000, 0.497861645000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.843355940000000, 0.356904470000000, 0.497861645000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.343355940000000, 0.356904470000000, 0.997861645000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.843355940000000, 0.356904470000000, 0.997861645000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.154857505000000, 0.403543160000000, 0.386571175000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.654857505000000, 0.403543160000000, 0.386571175000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.154857505000000, 0.403543160000000, 0.886571175000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.654857505000000, 0.403543160000000, 0.886571175000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.484102810000000, 0.575728370000000, 0.397445895000000 ] mass: 35.453000 reduced_to: 93 - 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symbol: Cl # 103 coordinates: [ 0.265897190000000, 0.075728370000000, 0.647445895000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 104 coordinates: [ 0.765897190000000, 0.075728370000000, 0.647445895000000 ] mass: 35.453000 reduced_to: 101 - symbol: Cl # 105 coordinates: [ 0.156644060000000, 0.643095530000000, 0.247861645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.656644060000000, 0.643095530000000, 0.247861645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.156644060000000, 0.643095530000000, 0.747861645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.656644060000000, 0.643095530000000, 0.747861645000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.167253370000000, 0.651200170000000, 0.001296730000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.667253370000000, 0.651200170000000, 0.001296730000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.167253370000000, 0.651200170000000, 0.501296730000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.667253370000000, 0.651200170000000, 0.501296730000000 ] mass: 35.453000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.236158340000000, 0.006953470000000, 0.002331690000000 ] - [ -0.020143150000000, 1.333506480000000, -0.003822270000000 ] - [ -0.024194820000000, 0.003443060000000, 1.167627870000000 ]- # 2 (K) - [ 1.374819090000000, 0.042207680000000, 0.004167060000000 ] - [ 0.024320830000000, 1.053835100000000, -0.006015690000000 ] - [ -0.009249740000000, 0.006787040000000, 1.218819410000000 ]- # 3 (K) - [ 1.236158340000000, 0.006953470000000, -0.002331690000000 ] - [ -0.020143150000000, 1.333506480000000, 0.003822270000000 ] - [ 0.024194820000000, -0.003443060000000, 1.167627870000000 ]- # 4 (K) - [ 1.374819090000000, -0.042207680000000, 0.004167060000000 ] - [ -0.024320830000000, 1.053835100000000, 0.006015690000000 ] - [ -0.009249740000000, -0.006787040000000, 1.218819410000000 ]- # 5 (K) - [ 1.374819090000000, -0.042207680000000, -0.004167060000000 ] - [ -0.024320830000000, 1.053835100000000, -0.006015690000000 ] - [ 0.009249740000000, 0.006787040000000, 1.218819410000000 ]- # 6 (K) - [ 1.374819090000000, 0.042207680000000, -0.004167060000000 ] - [ 0.024320830000000, 1.053835100000000, 0.006015690000000 ] - [ 0.009249740000000, -0.006787040000000, 1.218819410000000 ]- # 7 (K) - [ 1.236158340000000, -0.006953470000000, 0.002331690000000 ] - [ 0.020143150000000, 1.333506480000000, 0.003822270000000 ] - [ -0.024194820000000, -0.003443060000000, 1.167627870000000 ]- # 8 (K) - [ 1.236158340000000, -0.006953470000000, -0.002331690000000 ] - [ 0.020143150000000, 1.333506480000000, -0.003822270000000 ] - [ 0.024194820000000, 0.003443060000000, 1.167627870000000 ]- # 9 (Zn) - [ 1.832835320000000, -0.009591260000000, 0.015499040000000 ] - [ -0.020200560000000, 1.597037690000000, -0.005348550000000 ] - [ 0.034866690000000, -0.003844860000000, 1.828702650000000 ]- # 10 (Zn) - [ 1.832835320000000, 0.009591260000000, -0.015499040000000 ] - [ 0.020200560000000, 1.597037690000000, -0.005348550000000 ] - [ -0.034866690000000, -0.003844860000000, 1.828702650000000 ]- # 11 (Zn) - [ 1.832835320000000, 0.009591260000000, 0.015499040000000 ] - [ 0.020200560000000, 1.597037690000000, 0.005348550000000 ] - [ 0.034866690000000, 0.003844860000000, 1.828702650000000 ]- # 12 (Zn) - [ 1.832835320000000, -0.009591260000000, -0.015499040000000 ] - [ -0.020200560000000, 1.597037690000000, 0.005348550000000 ] - [ -0.034866690000000, 0.003844860000000, 1.828702650000000 ]- # 13 (Cl) - [ -0.991374650000000, 0.133455550000000, 0.161791590000000 ] - [ 0.122969940000000, -0.947725220000000, -0.285269400000000 ] - [ 0.222743980000000, -0.292060390000000, -1.270200780000000 ]- # 14 (Cl) - [ -0.975451330000000, 0.194533620000000, 0.033995340000000 ] - [ 0.183586530000000, -1.402973350000000, -0.014545740000000 ] - [ 0.026846010000000, -0.004942660000000, -0.824859010000000 ]- # 15 (Cl) - [ -0.991374650000000, 0.133455550000000, -0.161791590000000 ] - [ 0.122969940000000, -0.947725220000000, 0.285269400000000 ] - [ -0.222743980000000, 0.292060390000000, -1.270200780000000 ]- # 16 (Cl) - [ -0.975451330000000, -0.194533620000000, 0.033995340000000 ] - [ -0.183586530000000, -1.402973350000000, 0.014545740000000 ] - [ 0.026846010000000, 0.004942660000000, -0.824859010000000 ]- # 17 (Cl) - [ -1.539488370000000, -0.024496920000000, -0.063029420000000 ] - [ -0.003421140000000, -0.751683720000000, 0.055484290000000 ] - [ -0.051450150000000, 0.045430160000000, -0.786088540000000 ]- # 18 (Cl) - [ -0.991374650000000, -0.133455550000000, 0.161791590000000 ] - [ -0.122969940000000, -0.947725220000000, 0.285269400000000 ] - [ 0.222743980000000, 0.292060390000000, -1.270200780000000 ]- # 19 (Cl) - [ -0.937498390000000, 0.074753160000000, 0.107029040000000 ] - [ 0.056533240000000, -0.881996970000000, -0.259182720000000 ] - [ 0.192428700000000, -0.270462410000000, -1.334001600000000 ]- # 20 (Cl) - [ -0.975451330000000, -0.194533620000000, -0.033995340000000 ] - [ -0.183586530000000, -1.402973350000000, -0.014545740000000 ] - [ -0.026846010000000, -0.004942660000000, -0.824859010000000 ]- # 21 (Cl) - [ -1.539488370000000, 0.024496920000000, 0.063029420000000 ] - [ 0.003421140000000, -0.751683720000000, 0.055484290000000 ] - [ 0.051450150000000, 0.045430160000000, -0.786088540000000 ]- # 22 (Cl) - [ -0.937498390000000, -0.074753160000000, -0.107029040000000 ] - [ -0.056533240000000, -0.881996970000000, -0.259182720000000 ] - [ -0.192428700000000, -0.270462410000000, -1.334001600000000 ]- # 23 (Cl) - [ -0.975451330000000, 0.194533620000000, -0.033995340000000 ] - [ 0.183586530000000, -1.402973350000000, 0.014545740000000 ] - [ -0.026846010000000, 0.004942660000000, -0.824859010000000 ]- # 24 (Cl) - [ -1.539488370000000, -0.024496920000000, 0.063029420000000 ] - [ -0.003421140000000, -0.751683720000000, -0.055484290000000 ] - [ 0.051450150000000, -0.045430160000000, -0.786088540000000 ]- # 25 (Cl) - [ -0.937498390000000, 0.074753160000000, -0.107029040000000 ] - [ 0.056533240000000, -0.881996970000000, 0.259182720000000 ] - [ -0.192428700000000, 0.270462410000000, -1.334001600000000 ]- # 26 (Cl) - [ -1.539488370000000, 0.024496920000000, -0.063029420000000 ] - [ 0.003421140000000, -0.751683720000000, -0.055484290000000 ] - [ -0.051450150000000, -0.045430160000000, -0.786088540000000 ]- # 27 (Cl) - [ -0.937498390000000, -0.074753160000000, 0.107029040000000 ] - [ -0.056533240000000, -0.881996970000000, 0.259182720000000 ] - [ 0.192428700000000, 0.270462410000000, -1.334001600000000 ]- # 28 (Cl) - [ -0.991374650000000, -0.133455550000000, -0.161791590000000 ] - [ -0.122969940000000, -0.947725220000000, -0.285269400000000 ] - [ -0.222743980000000, -0.292060390000000, -1.270200780000000 ]dielectric_constant: - [ 2.636506030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.531047020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.621226670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0196937900000000, -0.0014851100000000, 0.0012477800000000 ] - 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