# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/678471ca-7022-4006-9f2f-9762a7813fef/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 CsNaTe / P4/nmm (129) / materials id 5339](https://mdr.nims.go.jp/datasets/16fcba7e-a68f-466e-b8a2-d609f502666f) ## 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: - [ 5.236476020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.236476020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.559331430000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.204177790000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.795822210000000 ] mass: 127.600000 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.654875350000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.345124650000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.190968123635177, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.190968123635177, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116831554915031 ] # c*unit_cell: lattice: - [ 5.236476020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.236476020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.559331430000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.204177790000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.795822210000000 ] mass: 127.600000 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.654875350000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.345124650000000 ] mass: 132.905452 reduced_to: 6supercell: lattice: - [ 15.709428059999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.709428059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.118662860000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Te # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.102088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.602088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.602088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.602088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.602088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.602088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.602088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.602088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.602088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.602088895000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.397911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.397911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.397911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.397911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.397911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.397911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.397911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.397911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.397911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.897911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.897911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.897911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.897911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.897911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.897911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.897911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.897911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.897911105000000 ] mass: 127.600000 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.327437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.327437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.327437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.327437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.327437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.327437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.327437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.327437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.327437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.827437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.827437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.827437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.827437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.827437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.827437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.827437675000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.827437675000000 ] mass: 132.905452 reduced_to: 73 - 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symbol: Cs # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.172562325000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.672562325000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.672562325000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.672562325000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.672562325000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.672562325000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.672562325000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.672562325000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.672562325000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.672562325000000 ] mass: 132.905452 reduced_to: 91born_effective_charge:- # 1 (Na) - [ 1.044296840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.044296850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.853934960000000 ]- # 2 (Na) - [ 1.044296850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.044296840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.853934960000000 ]- # 3 (Te) - [ -2.237267380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.237267380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.077820250000000 ]- # 4 (Te) - [ -2.237267380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.237267380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.077820250000000 ]- # 5 (Cs) - [ 1.192970530000000, 0.000000000000000, 0.000000000000000 ] - 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