# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82efab59-922e-4448-bb82-03845b655e74/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 TiZnO3 / R-3 (148) / materials id 14142](https://mdr.nims.go.jp/datasets/581c2a86-158d-405c-9ff4-78eacd31c0b8) ## 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-3" number: 148 Hall_symbol: "-R 3"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: - [ 2.535122483333335, 1.463653639999999, 4.615294126666662 ] # a - [ -2.535122476666664, 1.463653649999999, 4.615294126666662 ] # b - [ -0.000000006666664, -2.927307290000002, 4.615294126666662 ] # c points: - symbol: O # 1 coordinates: [ 0.225778070000000, 0.949778330000001, 0.562152480000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.562152480000000, 0.225778070000001, 0.949778330000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.949778330000000, 0.562152480000001, 0.225778070000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.774221930000000, 0.050221660000000, 0.437847520000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.050221660000000, 0.437847520000000, 0.774221930000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.437847520000000, 0.774221930000000, 0.050221660000000 ] mass: 15.999400 - symbol: Ti # 7 coordinates: [ 0.854058950000000, 0.854058940000000, 0.854058950000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.145941050000000, 0.145941050000000, 0.145941050000000 ] mass: 47.867000 - symbol: Zn # 9 coordinates: [ 0.639656890000000, 0.639656900000001, 0.639656890000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.360343100000000, 0.360343110000000, 0.360343100000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.197229129761554, 0.113870290678801, 0.072223638230849 ] # a* - [ -0.197229129312383, 0.113870291577142, 0.072223638230849 ] # b* - [ -0.000000000449171, -0.227740582255943, 0.072223638230849 ] # c*unit_cell: lattice: - [ 5.070244960000000, -0.000000010000000, 0.000000000000000 ] # a - [ -2.535122470000000, 4.390960940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.845882380000001 ] # c points: - symbol: O # 1 coordinates: [ 0.979875110000000, 0.683750480000000, 0.245902960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.316249520000000, 0.296124630000000, 0.245902960000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.703875370000000, 0.020124890000000, 0.245902960000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Ti # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.479274390000000 ] mass: 47.867000 reduced_to: 20 - symbol: Ti # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854058950000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812607720000000 ] mass: 47.867000 reduced_to: 20 - symbol: Zn # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.306323560000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.027009770000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.639656900000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360343100000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.972990230000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.693676440000000 ] mass: 65.380000 reduced_to: 26supercell: lattice: - 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symbol: O # 71 coordinates: [ 0.341875240000000, 0.851937685000000, 0.754097040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 72 coordinates: [ 0.841875240000000, 0.851937685000000, 0.754097040000000 ] mass: 15.999400 reduced_to: 21 - symbol: Ti # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.187392280000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.187392280000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.187392280000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.187392280000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145941050000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.145941050000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.145941050000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.145941050000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.520725610000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.520725610000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.520725610000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.520725610000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.479274390000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.479274390000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.479274390000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.479274390000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854058950000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.854058950000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.854058950000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.854058950000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.812607720000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.812607720000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.812607720000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.812607720000000 ] mass: 47.867000 reduced_to: 77 - symbol: Zn # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.306323560000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.306323560000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.306323560000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.306323560000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.027009770000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.027009770000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.027009770000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.027009770000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.639656900000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.639656900000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.639656900000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.639656900000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360343100000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.360343100000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.360343100000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.360343100000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.972990230000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.972990230000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.972990230000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.972990230000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.693676440000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.693676440000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.693676440000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.693676440000000 ] mass: 65.380000 reduced_to: 101born_effective_charge:- # 1 (O) - [ -1.910024650000000, -0.374952930000000, -0.665834960000000 ] - [ -0.324531710000000, -3.679609950000001, -0.370318640000000 ] - [ -0.614625690000000, -0.324818720000000, -2.100060260000000 ]- # 2 (O) - [ -3.540099358928790, -0.616592362245839, 0.653622829635489 ] - [ -0.566171141666056, -2.049535241071210, -0.391470670680733 ] - [ 0.588614108223859, -0.369872100815701, -2.100060260000001 ]- # 3 (O) - 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