# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa687f9d-690e-48ca-b020-e8cba2331996/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 CsPbCl3 / Pm-3m (221) / materials id 23037](https://mdr.nims.go.jp/datasets/a16175ae-527e-4a39-9fdc-bfbf11d3b2ad) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.615959930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.615959930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.615959930000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.178063948543878, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.178063948543878, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178063948543878 ] # c*unit_cell: lattice: - [ 5.615959930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.615959930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.615959930000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5supercell: lattice: - [ 16.847879790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.847879790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.847879790000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 35.453000 reduced_to: 1 - 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symbol: Cl # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cs # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Cs # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 82 - symbol: Pb # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 207.200000 reduced_to: 109born_effective_charge:- # 1 (Cl) - [ -4.486872100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.485283800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.485283800000000 ]- # 2 (Cl) - [ -0.485283800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.486872100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.485283800000000 ]- # 3 (Cl) - [ -0.485283800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.485283800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.486872100000000 ]- # 4 (Cs) - [ 1.439545160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.439545160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.439545160000000 ]- # 5 (Pb) - [ 4.017894530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.017894530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.017894530000000 ]dielectric_constant: - [ 4.803535840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.803535840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.803535840000000 ]displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0042365400000000, 0.0000000000000000 ] - [ -0.0000144200000000, -0.0001406600000000, 0.0000000000000000 ] - [ 0.0000144200000000, -0.0001406600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003931100000000, 0.0000000000000000 ] - [ 0.0001446000000000, 0.0000987400000000, 0.0000000000000000 ] - [ -0.0001446000000000, 0.0000987400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003921400000000, 0.0000000000000000 ] - [ -0.0001435900000000, 0.0000988200000000, 0.0000000000000000 ] - [ 0.0001435900000000, 0.0000988200000000, 0.0000000000000000 ] - 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