# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72790695-b89b-4b91-b950-eb3d2b0327ba/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 RbCu2I3 / Pnma (62) / materials id 569764](https://mdr.nims.go.jp/datasets/2dcafe9c-cf3f-41da-8ca8-311b32298165) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.646461720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.160773510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.065732179999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.177041340000000, 0.250000000000000, 0.525871210000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.677041340000000, 0.250000000000000, 0.974128790000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.822958660000000, 0.750000000000000, 0.474128790000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.322958660000000, 0.750000000000000, 0.025871210000000 ] mass: 85.467800 - symbol: Cu # 5 coordinates: [ 0.477216170000000, 0.500500070000000, 0.340734610000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.477216170000000, 0.999499930000000, 0.340734610000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.977216170000000, 0.500500070000000, 0.159265390000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.522783830000000, 0.499499930000000, 0.659265390000000 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.522783830000000, 0.000500070000000, 0.659265390000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.022783830000000, 0.000500070000000, 0.840734610000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.022783830000000, 0.499499930000000, 0.840734610000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.977216170000000, 0.999499930000000, 0.159265390000000 ] mass: 63.546000 - symbol: I # 13 coordinates: [ 0.329440670000000, 0.250000000000000, 0.253106000000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.892145370000000, 0.750000000000000, 0.974878470000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.107854630000000, 0.250000000000000, 0.025121530000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.670559330000000, 0.750000000000000, 0.746894000000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.607854630000000, 0.250000000000000, 0.474878470000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.071846100000000, 0.750000000000000, 0.324587700000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.392145370000000, 0.750000000000000, 0.525121530000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.928153900000000, 0.250000000000000, 0.675412300000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.428153900000000, 0.250000000000000, 0.824587700000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.571846100000000, 0.750000000000000, 0.175412300000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.170559330000000, 0.750000000000000, 0.753106000000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.829440670000000, 0.250000000000000, 0.246894000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.073279068268254, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193769402602596, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090369076689510 ] # c*unit_cell: lattice: - [ 13.646461720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.160773510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.065732179999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.177041340000000, 0.250000000000000, 0.525871210000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.677041340000000, 0.250000000000000, 0.974128790000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.822958660000000, 0.750000000000000, 0.474128790000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.322958660000000, 0.750000000000000, 0.025871210000000 ] mass: 85.467800 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.477216170000000, 0.500500070000000, 0.340734610000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.477216170000000, 0.999499930000000, 0.340734610000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.977216170000000, 0.500500070000000, 0.159265390000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.522783830000000, 0.499499930000000, 0.659265390000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.522783830000000, 0.000500070000000, 0.659265390000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.022783830000000, 0.000500070000000, 0.840734610000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.022783830000000, 0.499499930000000, 0.840734610000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.977216170000000, 0.999499930000000, 0.159265390000000 ] mass: 63.546000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.329440670000000, 0.250000000000000, 0.253106000000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.892145370000000, 0.750000000000000, 0.974878470000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.107854630000000, 0.250000000000000, 0.025121530000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.670559330000000, 0.750000000000000, 0.746894000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.607854630000000, 0.250000000000000, 0.474878470000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.071846100000000, 0.750000000000000, 0.324587700000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.392145370000000, 0.750000000000000, 0.525121530000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.928153900000000, 0.250000000000000, 0.675412300000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.428153900000000, 0.250000000000000, 0.824587700000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.571846100000000, 0.750000000000000, 0.175412300000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.170559330000000, 0.750000000000000, 0.753106000000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.829440670000000, 0.250000000000000, 0.246894000000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 13.646461720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.482320530000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.131464359999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.177041340000000, 0.083333333333333, 0.262935605000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.177041340000000, 0.416666666666667, 0.262935605000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.177041340000000, 0.750000000000000, 0.262935605000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.177041340000000, 0.083333333333333, 0.762935605000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.177041340000000, 0.416666666666667, 0.762935605000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.177041340000000, 0.750000000000000, 0.762935605000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.677041340000000, 0.083333333333333, 0.487064395000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.677041340000000, 0.416666666666667, 0.487064395000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.677041340000000, 0.750000000000000, 0.487064395000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 10 coordinates: [ 0.677041340000000, 0.083333333333333, 0.987064395000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 11 coordinates: [ 0.677041340000000, 0.416666666666667, 0.987064395000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 12 coordinates: [ 0.677041340000000, 0.750000000000000, 0.987064395000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 13 coordinates: [ 0.822958660000000, 0.250000000000000, 0.237064395000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.822958660000000, 0.583333333333333, 0.237064395000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.822958660000000, 0.916666666666667, 0.237064395000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.822958660000000, 0.250000000000000, 0.737064395000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.822958660000000, 0.583333333333333, 0.737064395000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.822958660000000, 0.916666666666667, 0.737064395000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.322958660000000, 0.250000000000000, 0.012935605000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.322958660000000, 0.583333333333333, 0.012935605000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.322958660000000, 0.916666666666667, 0.012935605000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 22 coordinates: [ 0.322958660000000, 0.250000000000000, 0.512935605000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 23 coordinates: [ 0.322958660000000, 0.583333333333333, 0.512935605000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.322958660000000, 0.916666666666667, 0.512935605000000 ] mass: 85.467800 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.477216170000000, 0.166833356666667, 0.170367305000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.477216170000000, 0.500166690000000, 0.170367305000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.477216170000000, 0.833500023333333, 0.170367305000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.477216170000000, 0.166833356666667, 0.670367305000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.477216170000000, 0.500166690000000, 0.670367305000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.477216170000000, 0.833500023333333, 0.670367305000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.477216170000000, 0.333166643333333, 0.170367305000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.477216170000000, 0.666499976666667, 0.170367305000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.477216170000000, 0.999833310000000, 0.170367305000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.477216170000000, 0.333166643333333, 0.670367305000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.477216170000000, 0.666499976666667, 0.670367305000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.477216170000000, 0.999833310000000, 0.670367305000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.977216170000000, 0.166833356666667, 0.079632695000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.977216170000000, 0.500166690000000, 0.079632695000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.977216170000000, 0.833500023333333, 0.079632695000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.977216170000000, 0.166833356666667, 0.579632695000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.977216170000000, 0.500166690000000, 0.579632695000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.977216170000000, 0.833500023333333, 0.579632695000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.522783830000000, 0.166499976666667, 0.329632695000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.522783830000000, 0.499833310000000, 0.329632695000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.522783830000000, 0.833166643333333, 0.329632695000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.522783830000000, 0.166499976666667, 0.829632695000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.522783830000000, 0.499833310000000, 0.829632695000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 48 coordinates: [ 0.522783830000000, 0.833166643333333, 0.829632695000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 49 coordinates: [ 0.522783830000000, 0.000166690000000, 0.329632695000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.522783830000000, 0.333500023333333, 0.329632695000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.522783830000000, 0.666833356666667, 0.329632695000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.522783830000000, 0.000166690000000, 0.829632695000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.522783830000000, 0.333500023333333, 0.829632695000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.522783830000000, 0.666833356666667, 0.829632695000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.022783830000000, 0.000166690000000, 0.420367305000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.022783830000000, 0.333500023333333, 0.420367305000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.022783830000000, 0.666833356666667, 0.420367305000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.022783830000000, 0.000166690000000, 0.920367305000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.022783830000000, 0.333500023333333, 0.920367305000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.022783830000000, 0.666833356666667, 0.920367305000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.022783830000000, 0.166499976666667, 0.420367305000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.022783830000000, 0.499833310000000, 0.420367305000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.022783830000000, 0.833166643333333, 0.420367305000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.022783830000000, 0.166499976666667, 0.920367305000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.022783830000000, 0.499833310000000, 0.920367305000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 66 coordinates: [ 0.022783830000000, 0.833166643333333, 0.920367305000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 67 coordinates: [ 0.977216170000000, 0.333166643333333, 0.079632695000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 68 coordinates: [ 0.977216170000000, 0.666499976666667, 0.079632695000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 69 coordinates: [ 0.977216170000000, 0.999833310000000, 0.079632695000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 70 coordinates: [ 0.977216170000000, 0.333166643333333, 0.579632695000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 71 coordinates: [ 0.977216170000000, 0.666499976666667, 0.579632695000000 ] mass: 63.546000 reduced_to: 67 - symbol: Cu # 72 coordinates: [ 0.977216170000000, 0.999833310000000, 0.579632695000000 ] mass: 63.546000 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.329440670000000, 0.083333333333333, 0.126553000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.329440670000000, 0.416666666666667, 0.126553000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.329440670000000, 0.750000000000000, 0.126553000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.329440670000000, 0.083333333333333, 0.626553000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.329440670000000, 0.416666666666667, 0.626553000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.329440670000000, 0.750000000000000, 0.626553000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.892145370000000, 0.250000000000000, 0.487439235000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.892145370000000, 0.583333333333333, 0.487439235000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.892145370000000, 0.916666666666667, 0.487439235000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.892145370000000, 0.250000000000000, 0.987439235000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.892145370000000, 0.583333333333333, 0.987439235000000 ] mass: 126.904470 reduced_to: 79 - 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