# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95affcb5-9b19-4a18-ba0c-437361c17358/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 RbLiO / Pnma (62) / materials id 28545](https://mdr.nims.go.jp/datasets/e6bcdde3-0c2e-459b-8370-555511aa56be) ## 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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.511093100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.506123189999999, 0.000000000000000 ] # b - 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symbol: Rb # 10 coordinates: [ 0.002051300000000, 0.750000000000000, 0.320677610000000 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.497948700000000, 0.250000000000000, 0.820677610000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.502051300000000, 0.750000000000000, 0.179322390000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.153584042593401, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.285215306425100, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112725448501587 ] # c*unit_cell: lattice: - [ 6.511093100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.506123190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.871111300000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.896198380000000, 0.750000000000000, 0.001328780000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.603801620000000, 0.250000000000000, 0.501328780000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.396198380000000, 0.750000000000000, 0.498671220000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.103801620000000, 0.250000000000000, 0.998671220000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.812509430000000, 0.250000000000000, 0.048706490000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.687490570000000, 0.750000000000000, 0.548706490000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.312509430000000, 0.250000000000000, 0.451293510000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.187490570000000, 0.750000000000000, 0.951293510000000 ] mass: 15.999400 reduced_to: 8 - symbol: Rb # 9 coordinates: [ 0.997948700000000, 0.250000000000000, 0.679322390000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.002051300000000, 0.750000000000000, 0.320677610000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.497948700000000, 0.250000000000000, 0.820677610000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.502051300000000, 0.750000000000000, 0.179322390000000 ] mass: 85.467800 reduced_to: 12supercell: lattice: - [ 13.022186200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.518369569999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.742222600000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.448099190000000, 0.250000000000000, 0.000664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.948099190000000, 0.250000000000000, 0.000664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.448099190000000, 0.583333333333333, 0.000664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.948099190000000, 0.583333333333333, 0.000664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.448099190000000, 0.916666666666667, 0.000664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.948099190000000, 0.916666666666667, 0.000664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.448099190000000, 0.250000000000000, 0.500664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.948099190000000, 0.250000000000000, 0.500664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.448099190000000, 0.583333333333333, 0.500664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.948099190000000, 0.583333333333333, 0.500664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.448099190000000, 0.916666666666667, 0.500664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.948099190000000, 0.916666666666667, 0.500664390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.301900810000000, 0.083333333333333, 0.250664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.801900810000000, 0.083333333333333, 0.250664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.301900810000000, 0.416666666666667, 0.250664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.801900810000000, 0.416666666666667, 0.250664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.301900810000000, 0.750000000000000, 0.250664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.801900810000000, 0.750000000000000, 0.250664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.301900810000000, 0.083333333333333, 0.750664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.801900810000000, 0.083333333333333, 0.750664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.301900810000000, 0.416666666666667, 0.750664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.801900810000000, 0.416666666666667, 0.750664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.301900810000000, 0.750000000000000, 0.750664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.801900810000000, 0.750000000000000, 0.750664390000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 25 coordinates: [ 0.198099190000000, 0.250000000000000, 0.249335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.698099190000000, 0.250000000000000, 0.249335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.198099190000000, 0.583333333333333, 0.249335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.698099190000000, 0.583333333333333, 0.249335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.198099190000000, 0.916666666666667, 0.249335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.698099190000000, 0.916666666666667, 0.249335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.198099190000000, 0.250000000000000, 0.749335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.698099190000000, 0.250000000000000, 0.749335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.198099190000000, 0.583333333333333, 0.749335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 34 coordinates: [ 0.698099190000000, 0.583333333333333, 0.749335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 35 coordinates: [ 0.198099190000000, 0.916666666666667, 0.749335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 36 coordinates: [ 0.698099190000000, 0.916666666666667, 0.749335610000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 37 coordinates: [ 0.051900810000000, 0.083333333333333, 0.499335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.551900810000000, 0.083333333333333, 0.499335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.051900810000000, 0.416666666666667, 0.499335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.551900810000000, 0.416666666666667, 0.499335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.051900810000000, 0.750000000000000, 0.499335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.551900810000000, 0.750000000000000, 0.499335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.051900810000000, 0.083333333333333, 0.999335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.551900810000000, 0.083333333333333, 0.999335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.051900810000000, 0.416666666666667, 0.999335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.551900810000000, 0.416666666666667, 0.999335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.051900810000000, 0.750000000000000, 0.999335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.551900810000000, 0.750000000000000, 0.999335610000000 ] mass: 6.941000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.406254715000000, 0.083333333333333, 0.024353245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.906254715000000, 0.083333333333333, 0.024353245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.406254715000000, 0.416666666666667, 0.024353245000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: Rb # 97 coordinates: [ 0.498974350000000, 0.083333333333333, 0.339661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.998974350000000, 0.083333333333333, 0.339661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.498974350000000, 0.416666666666667, 0.339661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.998974350000000, 0.416666666666667, 0.339661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.498974350000000, 0.750000000000000, 0.339661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 102 coordinates: [ 0.998974350000000, 0.750000000000000, 0.339661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 103 coordinates: [ 0.498974350000000, 0.083333333333333, 0.839661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 104 coordinates: [ 0.998974350000000, 0.083333333333333, 0.839661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 105 coordinates: [ 0.498974350000000, 0.416666666666667, 0.839661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 106 coordinates: [ 0.998974350000000, 0.416666666666667, 0.839661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 107 coordinates: [ 0.498974350000000, 0.750000000000000, 0.839661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 108 coordinates: [ 0.998974350000000, 0.750000000000000, 0.839661195000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 109 coordinates: [ 0.001025650000000, 0.250000000000000, 0.160338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.501025650000000, 0.250000000000000, 0.160338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.001025650000000, 0.583333333333333, 0.160338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.501025650000000, 0.583333333333333, 0.160338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.001025650000000, 0.916666666666667, 0.160338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 114 coordinates: [ 0.501025650000000, 0.916666666666667, 0.160338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 115 coordinates: [ 0.001025650000000, 0.250000000000000, 0.660338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 116 coordinates: [ 0.501025650000000, 0.250000000000000, 0.660338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 117 coordinates: [ 0.001025650000000, 0.583333333333333, 0.660338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 118 coordinates: [ 0.501025650000000, 0.583333333333333, 0.660338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 119 coordinates: [ 0.001025650000000, 0.916666666666667, 0.660338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 120 coordinates: [ 0.501025650000000, 0.916666666666667, 0.660338805000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 121 coordinates: [ 0.248974350000000, 0.083333333333333, 0.410338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 122 coordinates: [ 0.748974350000000, 0.083333333333333, 0.410338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 123 coordinates: [ 0.248974350000000, 0.416666666666667, 0.410338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 124 coordinates: [ 0.748974350000000, 0.416666666666667, 0.410338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 125 coordinates: [ 0.248974350000000, 0.750000000000000, 0.410338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 126 coordinates: [ 0.748974350000000, 0.750000000000000, 0.410338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 127 coordinates: [ 0.248974350000000, 0.083333333333333, 0.910338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 128 coordinates: [ 0.748974350000000, 0.083333333333333, 0.910338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 129 coordinates: [ 0.248974350000000, 0.416666666666667, 0.910338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 130 coordinates: [ 0.748974350000000, 0.416666666666667, 0.910338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 131 coordinates: [ 0.248974350000000, 0.750000000000000, 0.910338805000000 ] mass: 85.467800 reduced_to: 121 - symbol: Rb # 132 coordinates: [ 0.748974350000000, 0.750000000000000, 0.910338805000000 ] mass: 85.467800 reduced_to: 121 - 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