# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c238e0db-3f70-473b-b6bc-0c0dc3cc5337/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 SnClF / P4/nmm (129) / materials id 989192](https://mdr.nims.go.jp/datasets/f9ae860f-cb63-4c7c-9592-d30016fc17f9) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.970715970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.970715970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.222366540000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.795191500000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.204808500000000 ] mass: 118.710000 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.650534480000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.349465520000000 ] mass: 35.453000 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.251843749982450, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251843749982450, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138458771714458 ] # c*unit_cell: lattice: - [ 3.970715970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.970715970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.222366540000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.795191500000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.204808500000000 ] mass: 118.710000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.650534480000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.349465520000000 ] mass: 35.453000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6supercell: lattice: - [ 11.912147910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.912147910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.444733080000001 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.397595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.397595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.397595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.397595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.397595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.397595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.397595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.397595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.397595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.897595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.897595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.897595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.897595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.897595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.897595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.897595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.897595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.897595750000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.102404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.102404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.102404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.102404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.102404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.102404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.102404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.102404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.102404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.602404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.602404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.602404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.602404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.602404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.602404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.602404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.602404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.602404250000000 ] mass: 118.710000 reduced_to: 19 - symbol: Cl # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.325267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.325267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.325267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.325267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.325267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.325267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.325267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.325267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.325267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.825267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.825267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.825267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.825267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.825267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.825267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.825267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.825267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.825267240000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.174732760000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.174732760000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.174732760000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.174732760000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.174732760000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.174732760000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.174732760000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.174732760000000 ] mass: 35.453000 reduced_to: 55 - 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symbol: Cl # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.674732760000000 ] mass: 35.453000 reduced_to: 55 - symbol: F # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - 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symbol: F # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 91born_effective_charge:- # 1 (Sn) - [ 4.213864270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.213864270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.516918690000000 ]- # 2 (Sn) - [ 4.213864270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.213864270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.516918690000000 ]- # 3 (Cl) - [ -2.304763830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.304763830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.314109730000000 ]- # 4 (Cl) - [ -2.304763830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.304763830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.314109730000000 ]- # 5 (F) - [ -1.909100450000000, 0.000000000000000, 0.000000000000000 ] - 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