# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/83ec863e-048a-497a-9be2-1eaf215b057d/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 ZnCl2 / P4_2/nmc (137) / materials id 567279](https://mdr.nims.go.jp/datasets/4308d2c6-363b-48b8-8dc2-a6fd95531863) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.643203000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.643203000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.137088250000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.121654690000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.378345310000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.878345310000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.621654690000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.274483744111981, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.274483744111981, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089790075965322 ] # c*unit_cell: lattice: - [ 3.643203000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.643203000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.137088250000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 6supercell: lattice: - [ 14.572812000000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.572812000000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.137088250000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.125000000000000, 0.125000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.375000000000000, 0.125000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.625000000000000, 0.125000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.875000000000000, 0.125000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.125000000000000, 0.375000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 22 coordinates: [ 0.375000000000000, 0.375000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 23 coordinates: [ 0.625000000000000, 0.375000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 24 coordinates: [ 0.875000000000000, 0.375000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 25 coordinates: [ 0.125000000000000, 0.625000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 26 coordinates: [ 0.375000000000000, 0.625000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 27 coordinates: [ 0.625000000000000, 0.625000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 29 coordinates: [ 0.125000000000000, 0.875000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 30 coordinates: [ 0.375000000000000, 0.875000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 31 coordinates: [ 0.625000000000000, 0.875000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 32 coordinates: [ 0.875000000000000, 0.875000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Cl # 33 coordinates: [ 0.125000000000000, 0.000000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.375000000000000, 0.000000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.625000000000000, 0.000000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.875000000000000, 0.000000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.125000000000000, 0.250000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.375000000000000, 0.250000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.625000000000000, 0.250000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.875000000000000, 0.250000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.125000000000000, 0.500000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 42 coordinates: [ 0.375000000000000, 0.500000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 43 coordinates: [ 0.625000000000000, 0.500000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 44 coordinates: [ 0.875000000000000, 0.500000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 45 coordinates: [ 0.125000000000000, 0.750000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 46 coordinates: [ 0.375000000000000, 0.750000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 47 coordinates: [ 0.625000000000000, 0.750000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 48 coordinates: [ 0.875000000000000, 0.750000000000000, 0.121654690000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.125000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.250000000000000, 0.125000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.500000000000000, 0.125000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.750000000000000, 0.125000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.375000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.250000000000000, 0.375000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.500000000000000, 0.375000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.750000000000000, 0.375000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.625000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.250000000000000, 0.625000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.500000000000000, 0.625000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.625000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.875000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.250000000000000, 0.875000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.500000000000000, 0.875000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.750000000000000, 0.875000000000000, 0.378345310000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.000000000000000, 0.125000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.250000000000000, 0.125000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.500000000000000, 0.125000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.750000000000000, 0.125000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.000000000000000, 0.375000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.250000000000000, 0.375000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.500000000000000, 0.375000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.878345310000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 81 coordinates: [ 0.125000000000000, 0.000000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.375000000000000, 0.000000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.625000000000000, 0.000000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.875000000000000, 0.000000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.125000000000000, 0.250000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 86 coordinates: [ 0.375000000000000, 0.250000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 87 coordinates: [ 0.625000000000000, 0.250000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.875000000000000, 0.250000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.125000000000000, 0.500000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 90 coordinates: [ 0.375000000000000, 0.500000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 91 coordinates: [ 0.625000000000000, 0.500000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 92 coordinates: [ 0.875000000000000, 0.500000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 93 coordinates: [ 0.125000000000000, 0.750000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 94 coordinates: [ 0.375000000000000, 0.750000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 95 coordinates: [ 0.625000000000000, 0.750000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 96 coordinates: [ 0.875000000000000, 0.750000000000000, 0.621654690000000 ] mass: 35.453000 reduced_to: 81born_effective_charge:- # 1 (Zn) - [ 2.162754320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.162754320000000, 0.000000000000000 ] - 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