# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f77720d1-0ad6-4a07-8c68-2e18b63e9ae4/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 CsGeI3 / R3m (160) / materials id 28377](https://mdr.nims.go.jp/datasets/8fe712b0-340c-4e7a-b5ef-36c7e335beb7) ## 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: "R3m" number: 160 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, 2 ]primitive_cell: lattice: - [ 4.124711923333336, 2.381403543333331, 3.432689146666663 ] # a - [ -4.124711926666662, 2.381403543333331, 3.432689146666663 ] # b - [ 0.000000003333338, -4.762807086666669, 3.432689146666663 ] # c points: - symbol: Ge # 1 coordinates: [ 0.475405160000000, 0.475405160000001, 0.475405160000000 ] mass: 72.640000 - symbol: I # 2 coordinates: [ 0.505163440000000, 0.000867220000001, 0.505163440000000 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.505163440000000, 0.505163450000001, 0.000867210000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.000867210000000, 0.505163450000001, 0.505163440000000 ] mass: 126.904470 - symbol: Cs # 5 coordinates: [ 0.001400740000000, 0.001400740000000, 0.001400740000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.121220586817102, 0.069986738423767, 0.097105598290780 ] # a* - [ -0.121220586817102, 0.069986738254090, 0.097105598290780 ] # b* - [ 0.000000000000000, -0.139973476677857, 0.097105598290780 ] # c*unit_cell: lattice: - [ 8.249423849999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.124711930000000, 7.144210630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.298067440000001 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.475405160000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.808738500000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142071830000000 ] mass: 72.640000 reduced_to: 1 - symbol: I # 4 coordinates: [ 0.168098740000000, 0.831901260000000, 0.337064700000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.168098740000000, 0.336197490000000, 0.337064700000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.663802510000000, 0.831901260000000, 0.337064700000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.834765410000000, 0.165234590000000, 0.670398040000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 8 coordinates: [ 0.834765410000000, 0.669530820000000, 0.670398040000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 9 coordinates: [ 0.330469180000000, 0.165234590000000, 0.670398040000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 10 coordinates: [ 0.501432080000000, 0.498567920000000, 0.003731370000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 11 coordinates: [ 0.501432080000000, 0.002864160000000, 0.003731370000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 12 coordinates: [ 0.997135840000000, 0.498567920000000, 0.003731370000000 ] mass: 126.904470 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001400740000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.334734070000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668067410000000 ] mass: 132.905452 reduced_to: 13supercell: lattice: - [ 16.498847699999999, 0.000000000000000, 0.000000000000000 ] # a - [ -8.249423860000000, 14.288421260000000, 0.000000000000000 ] # b - 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symbol: I # 90 coordinates: [ 0.998567920000000, 0.249283960000000, 0.001865685000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 91 coordinates: [ 0.498567920000000, 0.749283960000000, 0.001865685000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 92 coordinates: [ 0.998567920000000, 0.749283960000000, 0.001865685000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 93 coordinates: [ 0.498567920000000, 0.249283960000000, 0.501865685000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 94 coordinates: [ 0.998567920000000, 0.249283960000000, 0.501865685000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 95 coordinates: [ 0.498567920000000, 0.749283960000000, 0.501865685000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 96 coordinates: [ 0.998567920000000, 0.749283960000000, 0.501865685000000 ] mass: 126.904470 reduced_to: 41 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000700370000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000700370000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000700370000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000700370000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500700370000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500700370000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500700370000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500700370000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.167367035000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.167367035000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.167367035000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.167367035000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.667367035000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.667367035000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.667367035000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.667367035000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.334033705000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.334033705000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.334033705000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.334033705000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.834033705000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.834033705000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.834033705000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.834033705000000 ] mass: 132.905452 reduced_to: 97born_effective_charge:- # 1 (Ge) - [ 5.028677770000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 5.028677770000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.296300530000000 ]- # 2 (I) - [ -3.078041690000000, 1.640126650000000, 2.142538870000000 ] - [ 1.640126660000000, -1.184186560000000, -1.236995389999999 ] - [ 2.454008280000000, -1.416822340000001, -1.895901680000000 ]- # 3 (I) - [ -0.237258993846004, -0.000000009792862, -0.000000000200418 ] - [ 0.000000008460346, -4.024969256154001, 2.473990783346119 ] - 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