# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6583f2fc-503e-40ee-9418-871bc42640dd/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 Ba3(H6Ir)2 / P-3m1 (164) / materials id 643047](https://mdr.nims.go.jp/datasets/44b32d01-4c82-489c-89b7-3dbb673e8059) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.413309270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.706654630000000, 4.688063350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.622365420000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.641310630000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.358689370000000 ] mass: 137.327000 - symbol: H # 4 coordinates: [ 0.366054770000000, 0.183027390000000, 0.654829610000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.816972610000000, 0.183027390000000, 0.654829610000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.816972610000000, 0.633945230000000, 0.654829610000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.633945230000000, 0.816972610000000, 0.345170390000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.183027390000000, 0.816972610000000, 0.345170390000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.183027390000000, 0.366054770000000, 0.345170390000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.474491550000000, 0.948983100000000, 0.119078400000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.051016900000000, 0.525508450000000, 0.119078400000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.474491550000000, 0.525508450000000, 0.119078400000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.525508450000000, 0.051016900000000, 0.880921600000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.948983100000000, 0.474491550000000, 0.880921600000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.525508450000000, 0.474491550000000, 0.880921600000000 ] mass: 1.007940 - symbol: Ir # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.236194460000000 ] mass: 192.217000 - symbol: Ir # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.763805540000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.184729885200149, 0.106653848667883, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.213307697729810, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.115977455290917 ] # c*unit_cell: lattice: - [ 5.413309270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.706654630000000, 4.688063350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.622365420000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.641310630000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.358689370000000 ] mass: 137.327000 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.366054770000000, 0.183027390000000, 0.654829610000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.816972610000000, 0.183027390000000, 0.654829610000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.816972610000000, 0.633945230000000, 0.654829610000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.633945230000000, 0.816972610000000, 0.345170390000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.183027390000000, 0.816972610000000, 0.345170390000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.183027390000000, 0.366054770000000, 0.345170390000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.474491550000000, 0.948983100000000, 0.119078400000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.051016900000000, 0.525508450000000, 0.119078400000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.474491550000000, 0.525508450000000, 0.119078400000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.525508450000000, 0.051016900000000, 0.880921600000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.948983100000000, 0.474491550000000, 0.880921600000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.525508450000000, 0.474491550000000, 0.880921600000000 ] mass: 1.007940 reduced_to: 15 - symbol: Ir # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.236194460000000 ] mass: 192.217000 reduced_to: 16 - symbol: Ir # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.763805540000000 ] mass: 192.217000 reduced_to: 17supercell: lattice: - [ 10.826618540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.413309260000000, 9.376126700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.244730839999999 ] # 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: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.320655315000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.320655315000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.320655315000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.320655315000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.820655315000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.820655315000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.820655315000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.820655315000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.179344685000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.179344685000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.179344685000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.179344685000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.679344685000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.679344685000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.679344685000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.679344685000000 ] mass: 137.327000 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.183027385000000, 0.091513695000000, 0.327414805000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.683027385000000, 0.091513695000000, 0.327414805000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.183027385000000, 0.591513695000000, 0.327414805000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.683027385000000, 0.591513695000000, 0.327414805000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.183027385000000, 0.091513695000000, 0.827414805000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.683027385000000, 0.091513695000000, 0.827414805000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.183027385000000, 0.591513695000000, 0.827414805000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.683027385000000, 0.591513695000000, 0.827414805000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.408486305000000, 0.091513695000000, 0.327414805000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.908486305000000, 0.091513695000000, 0.327414805000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.408486305000000, 0.591513695000000, 0.327414805000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.908486305000000, 0.591513695000000, 0.327414805000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.408486305000000, 0.091513695000000, 0.827414805000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.908486305000000, 0.091513695000000, 0.827414805000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.408486305000000, 0.591513695000000, 0.827414805000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.908486305000000, 0.591513695000000, 0.827414805000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.408486305000000, 0.316972615000000, 0.327414805000000 ] mass: 1.007940 reduced_to: 41 - 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symbol: H # 87 coordinates: [ 0.025508450000000, 0.762754225000000, 0.559539200000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.525508450000000, 0.762754225000000, 0.559539200000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.237245775000000, 0.262754225000000, 0.059539200000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.737245775000000, 0.262754225000000, 0.059539200000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.237245775000000, 0.762754225000000, 0.059539200000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.737245775000000, 0.762754225000000, 0.059539200000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.237245775000000, 0.262754225000000, 0.559539200000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.737245775000000, 0.262754225000000, 0.559539200000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.237245775000000, 0.762754225000000, 0.559539200000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.737245775000000, 0.762754225000000, 0.559539200000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 97 coordinates: [ 0.262754225000000, 0.025508450000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.762754225000000, 0.025508450000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.262754225000000, 0.525508450000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.762754225000000, 0.525508450000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.262754225000000, 0.025508450000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 102 coordinates: [ 0.762754225000000, 0.025508450000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 103 coordinates: [ 0.262754225000000, 0.525508450000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 104 coordinates: [ 0.762754225000000, 0.525508450000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 105 coordinates: [ 0.474491550000000, 0.237245775000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.974491550000000, 0.237245775000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.474491550000000, 0.737245775000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.974491550000000, 0.737245775000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.474491550000000, 0.237245775000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 110 coordinates: [ 0.974491550000000, 0.237245775000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 111 coordinates: [ 0.474491550000000, 0.737245775000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 112 coordinates: [ 0.974491550000000, 0.737245775000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 113 coordinates: [ 0.262754225000000, 0.237245775000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 114 coordinates: [ 0.762754225000000, 0.237245775000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 115 coordinates: [ 0.262754225000000, 0.737245775000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 116 coordinates: [ 0.762754225000000, 0.737245775000000, 0.440460800000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 117 coordinates: [ 0.262754225000000, 0.237245775000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 118 coordinates: [ 0.762754225000000, 0.237245775000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 119 coordinates: [ 0.262754225000000, 0.737245775000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 120 coordinates: [ 0.762754225000000, 0.737245775000000, 0.940460800000000 ] mass: 1.007940 reduced_to: 113 - symbol: Ir # 121 coordinates: [ 0.166666665000000, 0.333333335000000, 0.118097230000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 122 coordinates: [ 0.666666665000000, 0.333333335000000, 0.118097230000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 123 coordinates: [ 0.166666665000000, 0.833333335000000, 0.118097230000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 124 coordinates: [ 0.666666665000000, 0.833333335000000, 0.118097230000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 125 coordinates: [ 0.166666665000000, 0.333333335000000, 0.618097230000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 126 coordinates: [ 0.666666665000000, 0.333333335000000, 0.618097230000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 127 coordinates: [ 0.166666665000000, 0.833333335000000, 0.618097230000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 128 coordinates: [ 0.666666665000000, 0.833333335000000, 0.618097230000000 ] mass: 192.217000 reduced_to: 121 - symbol: Ir # 129 coordinates: [ 0.333333335000000, 0.166666665000000, 0.381902770000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 130 coordinates: [ 0.833333335000000, 0.166666665000000, 0.381902770000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 131 coordinates: [ 0.333333335000000, 0.666666665000000, 0.381902770000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 132 coordinates: [ 0.833333335000000, 0.666666665000000, 0.381902770000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 133 coordinates: [ 0.333333335000000, 0.166666665000000, 0.881902770000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 134 coordinates: [ 0.833333335000000, 0.166666665000000, 0.881902770000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 135 coordinates: [ 0.333333335000000, 0.666666665000000, 0.881902770000000 ] mass: 192.217000 reduced_to: 129 - symbol: Ir # 136 coordinates: [ 0.833333335000000, 0.666666665000000, 0.881902770000000 ] mass: 192.217000 reduced_to: 129born_effective_charge:- # 1 (Ba) - [ 2.796172200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.796172200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.321137790000000 ]- # 2 (Ba) - [ 2.403047960000000, 0.000000000000000, 0.000000000000000 ] - 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