# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97b63f8b-10d4-447e-a917-7a620c72544f/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 BaSrI4 / R-3m (166) / materials id 754852](https://mdr.nims.go.jp/datasets/a761d896-baab-4be5-b59a-5eed3f45438e) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.850415070000003, 1.645687909999998, 9.267294536666657 ] # a - [ -2.850415069999997, 1.645687909999998, 9.267294536666657 ] # b - [ 0.000000000000003, -3.291375820000002, 9.267294536666657 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 87.620000 - symbol: I # 3 coordinates: [ 0.621955970000000, 0.621955980000001, 0.621955970000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.871912160000000, 0.871912150000000, 0.871912160000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.128087840000000, 0.128087840000000, 0.128087840000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.378044020000000, 0.378044030000000, 0.378044020000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.175413049580881, 0.101274771269764, 0.035968785929321 ] # a* - [ -0.175413049580881, 0.101274771269764, 0.035968785929322 ] # b* - [ -0.000000000000000, -0.202549542539529, 0.035968785929321 ] # c*unit_cell: lattice: - [ 5.700830140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.850415070000000, 4.937063730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.801883610000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 4 - symbol: I # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.288622640000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205245490000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.128087840000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.044710690000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.621955970000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.538578820000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.461421180000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.378044030000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.955289310000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.871912160000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.794754510000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.711377360000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 11.401660280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.700830140000000, 9.874127460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.801883610000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 137.327000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 13 - symbol: I # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.288622640000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.288622640000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.288622640000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.288622640000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.205245490000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.205245490000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.205245490000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.205245490000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.128087840000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.128087840000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.128087840000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.128087840000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.044710690000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.044710690000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.044710690000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.044710690000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.621955970000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.621955970000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.621955970000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.621955970000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.538578820000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.538578820000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.538578820000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.538578820000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.461421180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.461421180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.461421180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.461421180000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.378044030000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.378044030000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.378044030000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.378044030000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.955289310000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.955289310000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.955289310000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.955289310000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.871912160000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.871912160000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.871912160000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.871912160000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.794754510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.794754510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.794754510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.794754510000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.711377360000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.711377360000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.711377360000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.711377360000000 ] mass: 126.904470 reduced_to: 37born_effective_charge:- # 1 (Ba) - [ 2.690496190000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.690496190000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.733311000000000 ]- # 2 (Sr) - [ 2.642601480000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.642601480000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.620940310000000 ]- # 3 (I) - 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