# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb99e65b-8ed4-4225-8268-aad4c2137f40/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 Rb3Sb5O14 / Pbam (55) / materials id 556234](https://mdr.nims.go.jp/datasets/cb702522-58e8-475d-8129-d61be90dcd9c)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.237610150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    24.680809300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.415014800000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.271359110000000,  0.013534350000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.108912400000000,  0.886195750000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.895405350000000,  0.207746930000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.228640890000000,  0.513534350000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.391087600000000,  0.386195750000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.728640890000000,  0.986465650000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.608912400000000,  0.613804250000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.891087600000000,  0.113804250000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 9    coordinates: [  0.771359110000000,  0.486465650000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.604594650000000,  0.707746930000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.104594650000000,  0.792253070000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.395405350000000,  0.292253070000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Sb # 13    coordinates: [  0.111530850000000,  0.645757030000000,  0.263766400000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.611530850000000,  0.854242970000000,  0.736233600000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.091640550000000,  0.437554850000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.330322050000000,  0.755493170000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 17    coordinates: [  0.169677950000000,  0.255493170000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.669677950000000,  0.244506830000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.111530850000000,  0.645757030000000,  0.736233600000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.417163810000000,  0.556607350000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 21    coordinates: [  0.611530850000000,  0.854242970000000,  0.263766400000000 ]    mass: 121.760000  - symbol: Sb # 22    coordinates: [  0.591640550000000,  0.062445150000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 23    coordinates: [  0.830322050000000,  0.744506830000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 24    coordinates: [  0.388469150000000,  0.145757030000000,  0.263766400000000 ]    mass: 121.760000  - symbol: Sb # 25    coordinates: [  0.082836190000000,  0.056607350000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 26    coordinates: [  0.582836190000000,  0.443392650000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 27    coordinates: [  0.908359450000000,  0.562445150000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 28    coordinates: [  0.888469150000000,  0.354242970000000,  0.263766400000000 ]    mass: 121.760000  - symbol: Sb # 29    coordinates: [  0.388469150000000,  0.145757030000000,  0.736233600000000 ]    mass: 121.760000  - symbol: Sb # 30    coordinates: [  0.888469150000000,  0.354242970000000,  0.736233600000000 ]    mass: 121.760000  - symbol: Sb # 31    coordinates: [  0.408359450000000,  0.937554850000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 32    coordinates: [  0.917163810000000,  0.943392650000000,  0.000000000000000 ]    mass: 121.760000  - symbol: O  # 33    coordinates: [  0.045031060000000,  0.424998830000000,  0.255696050000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.529233710000000,  0.857086870000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.837792760000000,  0.896843590000000,  0.803204400000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.954968940000000,  0.575001170000000,  0.744303950000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.317924110000000,  0.120369390000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.268700870000000,  0.710437760000000,  0.276175770000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.883183440000000,  0.686575880000000,  0.314426840000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.182075890000000,  0.620369390000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.731299130000000,  0.289562240000000,  0.723824230000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.045031060000000,  0.424998830000000,  0.744303950000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.928407710000000,  0.219463250000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.662207240000000,  0.396843590000000,  0.196795600000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.659932930000000,  0.982704900000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.470766290000000,  0.142913130000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.116816560000000,  0.313424120000000,  0.685573160000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.662207240000000,  0.396843590000000,  0.803204400000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.340067070000000,  0.017295100000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.161520080000000,  0.907270040000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.454968940000000,  0.924998830000000,  0.255696050000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.428407710000000,  0.280536750000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.338479920000000,  0.407270040000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.231299130000000,  0.210437760000000,  0.723824230000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.768700870000000,  0.789562240000000,  0.276175770000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.454968940000000,  0.924998830000000,  0.744303950000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.616816560000000,  0.186575880000000,  0.314426840000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.383183440000000,  0.813424120000000,  0.314426840000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.821240840000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.178759160000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.616816560000000,  0.186575880000000,  0.685573160000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.840067070000000,  0.482704900000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.162207240000000,  0.103156410000000,  0.803204400000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.337792760000000,  0.603156410000000,  0.803204400000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.337792760000000,  0.603156410000000,  0.196795600000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.768700870000000,  0.789562240000000,  0.723824230000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.661520080000000,  0.592729960000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.545031060000000,  0.075001170000000,  0.255696050000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.159932930000000,  0.517295100000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.821240840000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.838479920000000,  0.092729960000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.682075890000000,  0.879630610000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.883183440000000,  0.686575880000000,  0.685573160000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.162207240000000,  0.103156410000000,  0.196795600000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.571592290000000,  0.719463250000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.029233710000000,  0.642913130000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.970766290000000,  0.357086870000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.954968940000000,  0.575001170000000,  0.255696050000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.231299130000000,  0.210437760000000,  0.276175770000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.071592290000000,  0.780536750000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.837792760000000,  0.896843590000000,  0.196795600000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.817924110000000,  0.379630610000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.731299130000000,  0.289562240000000,  0.276175770000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.116816560000000,  0.313424120000000,  0.314426840000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.383183440000000,  0.813424120000000,  0.685573160000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.178759160000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.268700870000000,  0.710437760000000,  0.723824230000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.545031060000000,  0.075001170000000,  0.744303950000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.138167154526830,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.040517309940886,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.134861497511778 ] # c*unit_cell:  lattice:  - [     7.237610150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    24.680809300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.415014800000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.271359110000000,  0.013534350000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.108912400000000,  0.886195750000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.895405350000000,  0.207746930000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.228640890000000,  0.513534350000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.391087600000000,  0.386195750000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.728640890000000,  0.986465650000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.608912400000000,  0.613804250000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.891087600000000,  0.113804250000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.771359110000000,  0.486465650000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.604594650000000,  0.707746930000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.104594650000000,  0.792253070000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.395405350000000,  0.292253070000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.111530850000000,  0.645757030000000,  0.263766400000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.611530850000000,  0.854242970000000,  0.736233600000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.091640550000000,  0.437554850000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.330322050000000,  0.755493170000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.169677950000000,  0.255493170000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.669677950000000,  0.244506830000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.111530850000000,  0.645757030000000,  0.736233600000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.417163810000000,  0.556607350000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.611530850000000,  0.854242970000000,  0.263766400000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.591640550000000,  0.062445150000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.830322050000000,  0.744506830000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.388469150000000,  0.145757030000000,  0.263766400000000 ]    mass: 121.760000    reduced_to: 24  - symbol: Sb # 25    coordinates: [  0.082836190000000,  0.056607350000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.582836190000000,  0.443392650000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.908359450000000,  0.562445150000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.888469150000000,  0.354242970000000,  0.263766400000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 29    coordinates: [  0.388469150000000,  0.145757030000000,  0.736233600000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 30    coordinates: [  0.888469150000000,  0.354242970000000,  0.736233600000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 31    coordinates: [  0.408359450000000,  0.937554850000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 32    coordinates: [  0.917163810000000,  0.943392650000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.045031060000000,  0.424998830000000,  0.255696050000000 ]    mass: 15.999400    reduced_to: 33  - 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