# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c404f551-6bdf-47c6-9f62-8e287fb72de0/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 Rb3Sc(HO)6 / R-3c (167) / materials id 541483](https://mdr.nims.go.jp/datasets/0bd77d10-78ad-47c4-a8a3-fbdcdc3197e5)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.699210666666672,     3.290440816666663,     3.743907033333329 ] # a  - [    -5.699210673333328,     3.290440816666663,     3.743907033333329 ] # b  - [     0.000000006666672,    -6.580881633333336,     3.743907033333329 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 44.955912  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.630187080000002,  0.869812910000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.869812910000000,  0.250000000000002,  0.630187080000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.630187080000000,  0.869812910000002,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.369812920000001,  0.130187090000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.130187090000000,  0.750000000000001,  0.369812920000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.369812920000000,  0.130187090000001,  0.750000000000000 ]    mass: 85.467800  - symbol: O  # 9    coordinates: [  0.231431900000000,  0.401174000000001,  0.534615050000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.534615050000000,  0.231431890000001,  0.401174010000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.401174010000000,  0.534615040000001,  0.231431900000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.268568100000000,  0.965384950000001,  0.098825990000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.098825990000000,  0.268568100000001,  0.965384950000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.965384950000000,  0.098825990000001,  0.268568100000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.768568100000000,  0.598826000000002,  0.465384950000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.465384950000000,  0.768568110000002,  0.598825990000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.598825990000000,  0.465384960000002,  0.768568100000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.731431900000000,  0.034615050000002,  0.901174010000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.901174010000000,  0.731431900000002,  0.034615050000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.034615050000000,  0.901174010000002,  0.731431900000000 ]    mass: 15.999400  - symbol: H  # 21    coordinates: [  0.156528870000000,  0.369647740000001,  0.416149670000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.416149670000000,  0.156528860000001,  0.369647750000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.369647750000000,  0.416149660000001,  0.156528870000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.343471130000000,  0.083850340000001,  0.130352250000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.130352250000000,  0.343471140000000,  0.083850330000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.083850330000000,  0.130352260000000,  0.343471130000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.843471130000000,  0.630352260000002,  0.583850330000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.583850330000000,  0.843471140000002,  0.630352250000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.630352250000000,  0.583850340000002,  0.843471130000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.656528870000000,  0.916149660000002,  0.869647750000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.869647750000000,  0.656528860000002,  0.916149670000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.916149670000000,  0.869647740000002,  0.656528870000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.087731447204074,     0.050651774715080,     0.089033549809210 ] # a*  - [    -0.087731447204074,     0.050651774537330,     0.089033549809210 ] # b*  - [     0.000000000000000,    -0.101303549252410,     0.089033549809210 ] # c*unit_cell:  lattice:  - [    11.398421340000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.699210680000000,     9.871322449999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.231721100000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.666666670000000,  0.713520420000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.286479580000000,  0.953146250000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.046853750000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.333333330000000,  0.286479580000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.713520420000000,  0.046853750000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.953146250000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.333333330000000,  0.046853750000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 14    coordinates: [  0.953146250000000,  0.286479580000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 15    coordinates: [  0.713520420000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 16    coordinates: [  0.000000000000000,  0.619812910000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 17    coordinates: [  0.380187090000000,  0.380187090000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 18    coordinates: [  0.619812910000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 19    coordinates: [  0.000000000000000,  0.380187090000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 20    coordinates: [  0.619812910000000,  0.619812910000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 21    coordinates: [  0.380187090000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 22    coordinates: [  0.666666670000000,  0.953146250000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 23    coordinates: [  0.046853750000000,  0.713520420000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 24    coordinates: [  0.286479580000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.842358250000000,  0.854458600000000,  0.389073650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.145541400000000,  0.987899640000000,  0.389073650000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.012100360000000,  0.157641750000000,  0.389073650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.824308420000000,  0.345433690000000,  0.444259680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.654566310000000,  0.478874730000000,  0.444259680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.521125270000000,  0.175691580000000,  0.444259680000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.157641750000000,  0.145541400000000,  0.610926350000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.854458600000000,  0.012100360000000,  0.610926350000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.987899640000000,  0.842358250000000,  0.610926350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.175691580000000,  0.654566310000000,  0.555740320000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.345433690000000,  0.521125270000000,  0.555740320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.478874730000000,  0.824308420000000,  0.555740320000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.509024920000000,  0.187791930000000,  0.722406980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.812208070000000,  0.321232970000000,  0.722406980000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.678767030000000,  0.490975080000000,  0.722406980000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.490975080000000,  0.678767030000000,  0.777593020000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.321232970000000,  0.812208070000000,  0.777593020000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.187791930000000,  0.509024920000000,  0.777593020000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.824308420000000,  0.478874730000000,  0.944259680000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.521125270000000,  0.345433690000000,  0.944259680000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.654566310000000,  0.175691580000000,  0.944259680000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.842358250000000,  0.987899640000000,  0.889073650000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.012100360000000,  0.854458600000000,  0.889073650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.145541400000000,  0.157641750000000,  0.889073650000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.175691580000000,  0.521125270000000,  0.055740320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.478874730000000,  0.654566310000000,  0.055740320000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.345433690000000,  0.824308420000000,  0.055740320000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.157641750000000,  0.012100360000000,  0.110926350000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.987899640000000,  0.145541400000000,  0.110926350000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.854458600000000,  0.842358250000000,  0.110926350000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.490975080000000,  0.812208070000000,  0.277593020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.187791930000000,  0.678767030000000,  0.277593020000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.321232970000000,  0.509024920000000,  0.277593020000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.509024920000000,  0.321232970000000,  0.222406980000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.678767030000000,  0.187791930000000,  0.222406980000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.812208070000000,  0.490975080000000,  0.222406980000000 ]    mass: 15.999400    reduced_to: 36  - symbol: H  # 61    coordinates: [  0.842420110000000,  0.897959090000000,  0.314108760000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 62    coordinates: [  0.102040910000000,  0.944461010000000,  0.314108760000000 ]    mass: 1.007940    reduced_to: 62  - symbol: H  # 63    coordinates: [  0.055538990000000,  0.157579890000000,  0.314108760000000 ]    mass: 1.007940    reduced_to: 63  - symbol: H  # 64    coordinates: [  0.157579890000000,  0.055538990000000,  0.185891240000000 ]    mass: 1.007940    reduced_to: 64  - symbol: H  # 65    coordinates: [  0.944461010000000,  0.102040910000000,  0.185891240000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.897959090000000,  0.842420110000000,  0.185891240000000 ]    mass: 1.007940    reduced_to: 66  - symbol: H  # 67    coordinates: [  0.157579890000000,  0.102040910000000,  0.685891240000000 ]    mass: 1.007940    reduced_to: 67  - symbol: H  # 68    coordinates: [  0.897959090000000,  0.055538990000000,  0.685891240000000 ]    mass: 1.007940    reduced_to: 68  - symbol: H  # 69    coordinates: [  0.944461010000000,  0.842420110000000,  0.685891240000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 70    coordinates: [  0.842420110000000,  0.944461010000000,  0.814108760000000 ]    mass: 1.007940    reduced_to: 70  - symbol: H  # 71    coordinates: [  0.055538990000000,  0.897959090000000,  0.814108760000000 ]    mass: 1.007940    reduced_to: 71  - symbol: H  # 72    coordinates: [  0.102040910000000,  0.157579890000000,  0.814108760000000 ]    mass: 1.007940    reduced_to: 72  - symbol: H  # 73    coordinates: [  0.509086780000000,  0.231292420000000,  0.647442100000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 74    coordinates: [  0.768707580000000,  0.277794350000000,  0.647442100000000 ]    mass: 1.007940    reduced_to: 62  - symbol: H  # 75    coordinates: [  0.722205650000000,  0.490913220000000,  0.647442100000000 ]    mass: 1.007940    reduced_to: 63  - symbol: H  # 76    coordinates: [  0.824246560000000,  0.388872320000000,  0.519224570000000 ]    mass: 1.007940    reduced_to: 64  - symbol: H  # 77    coordinates: [  0.611127680000000,  0.435374240000000,  0.519224570000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 78    coordinates: [  0.564625760000000,  0.175753440000000,  0.519224570000000 ]    mass: 1.007940    reduced_to: 66  - symbol: H  # 79    coordinates: [  0.824246560000000,  0.435374240000000,  0.019224570000000 ]    mass: 1.007940    reduced_to: 67  - symbol: H  # 80    coordinates: [  0.564625760000000,  0.388872320000000,  0.019224570000000 ]    mass: 1.007940    reduced_to: 68  - symbol: H  # 81    coordinates: [  0.611127680000000,  0.175753440000000,  0.019224570000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 82    coordinates: [  0.509086780000000,  0.277794350000000,  0.147442100000000 ]    mass: 1.007940    reduced_to: 70  - symbol: H  # 83    coordinates: [  0.722205650000000,  0.231292420000000,  0.147442100000000 ]    mass: 1.007940    reduced_to: 71  - symbol: H  # 84    coordinates: [  0.768707580000000,  0.490913220000000,  0.147442100000000 ]    mass: 1.007940    reduced_to: 72  - symbol: H  # 85    coordinates: [  0.175753440000000,  0.564625760000000,  0.980775430000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 86    coordinates: [  0.435374240000000,  0.611127680000000,  0.980775430000000 ]    mass: 1.007940    reduced_to: 62  - symbol: H  # 87    coordinates: [  0.388872320000000,  0.824246560000000,  0.980775430000000 ]    mass: 1.007940    reduced_to: 63  - symbol: H  # 88    coordinates: [  0.490913220000000,  0.722205650000000,  0.852557900000000 ]    mass: 1.007940    reduced_to: 64  - symbol: H  # 89    coordinates: [  0.277794350000000,  0.768707580000000,  0.852557900000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 90    coordinates: [  0.231292420000000,  0.509086780000000,  0.852557900000000 ]    mass: 1.007940    reduced_to: 66  - symbol: H  # 91    coordinates: [  0.490913220000000,  0.768707580000000,  0.352557900000000 ]    mass: 1.007940    reduced_to: 67  - symbol: H  # 92    coordinates: [  0.231292420000000,  0.722205650000000,  0.352557900000000 ]    mass: 1.007940    reduced_to: 68  - symbol: H  # 93    coordinates: [  0.277794350000000,  0.509086780000000,  0.352557900000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 94    coordinates: [  0.175753440000000,  0.611127680000000,  0.480775430000000 ]    mass: 1.007940    reduced_to: 70  - symbol: H  # 95    coordinates: [  0.388872320000000,  0.564625760000000,  0.480775430000000 ]    mass: 1.007940    reduced_to: 71  - symbol: H  # 96    coordinates: [  0.435374240000000,  0.824246560000000,  0.480775430000000 ]    mass: 1.007940    reduced_to: 72supercell:  lattice:  - [    11.398421340000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.699210680000000,     9.871322449999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.231721100000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.666666670000000,  0.713520420000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.286479580000000,  0.953146250000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.046853750000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.333333330000000,  0.286479580000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.713520420000000,  0.046853750000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.953146250000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.333333330000000,  0.046853750000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 14    coordinates: [  0.953146250000000,  0.286479580000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 15    coordinates: [  0.713520420000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 9  - 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