# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b29a3c29-2586-44bd-b916-802f57fcb7f2/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 Lu2(SO4)3 / R-3c (167) / materials id 768453](https://mdr.nims.go.jp/datasets/748cf48a-0e87-4a40-9216-7722106fce2f)

## 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:  - [     4.502551450000004,     2.599549296666664,     7.757207326666658 ] # a  - [    -4.502551449999996,     2.599549296666664,     7.757207326666658 ] # b  - [     0.000000000000005,    -5.199098593333336,     7.757207326666658 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.856220040000000,  0.856220030000000,  0.856220040000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.356220030000000,  0.356220040000000,  0.356220030000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.643779960000000,  0.643779970000001,  0.643779960000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.143779960000000,  0.143779960000000,  0.143779960000000 ]    mass: 174.966800  - symbol: S  # 5    coordinates: [  0.534639420000000,  0.250000000000001,  0.965360580000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.750000000000000,  0.034639420000000,  0.465360570000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.034639420000000,  0.465360570000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.965360580000000,  0.534639420000001,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.250000000000000,  0.965360580000001,  0.534639420000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.465360570000000,  0.750000000000000,  0.034639420000000 ]    mass: 32.065000  - symbol: O  # 11    coordinates: [  0.874881170000000,  0.492736750000000,  0.729342530000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.492736780000000,  0.729342500000000,  0.874881170000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.695786980000000,  0.088888950000001,  0.937434840000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.374881160000000,  0.229342500000001,  0.992736770000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.729342530000000,  0.874881140000000,  0.492736780000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.770657470000000,  0.007263250000000,  0.625118840000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.062565150000000,  0.304213000000000,  0.911111070000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.562565160000000,  0.411111050000001,  0.804213020000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.588888920000000,  0.195787000000000,  0.437434840000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.911111070000000,  0.062565130000000,  0.304213020000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.195786980000000,  0.437434860000000,  0.588888920000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.007263220000000,  0.625118870000000,  0.770657470000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.992736770000000,  0.374881130000000,  0.229342530000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.804213020000000,  0.562565140000001,  0.411111070000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.088888930000000,  0.937434860000001,  0.695786980000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.411111070000000,  0.804213000000001,  0.562565160000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.437434840000000,  0.588888940000000,  0.195786980000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.937434840000000,  0.695787000000001,  0.088888930000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.229342530000000,  0.992736740000001,  0.374881160000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.270657470000000,  0.125118870000001,  0.507263230000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.625118840000000,  0.770657500000000,  0.007263220000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.304213020000000,  0.911111050000000,  0.062565150000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.507263230000000,  0.270657500000001,  0.125118840000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.125118840000000,  0.507263260000001,  0.270657470000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.111048148045038,     0.064113678044259,     0.042970790813782 ] # a*  - [    -0.111048148045038,     0.064113678044259,     0.042970790813783 ] # b*  - [     0.000000000000000,    -0.128227356088518,     0.042970790813782 ] # c*unit_cell:  lattice:  - [     9.005102900000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.502551450000000,     7.798647890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.271621979999999 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.189553370000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.022886700000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.310446630000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.143779960000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.522886700000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.356220040000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.643779960000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.477113300000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.856220040000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.689553370000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.977113300000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.810446630000000 ]    mass: 174.966800    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.284639420000000,  0.284639420000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.666666670000000,  0.617972760000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.951306090000000,  0.333333330000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.715360580000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.715360580000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.382027240000000,  0.048693910000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.951306090000000,  0.617972760000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.333333330000000,  0.951306090000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 21    coordinates: [  0.617972760000000,  0.666666670000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 22    coordinates: [  0.382027240000000,  0.333333330000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 23    coordinates: [  0.666666670000000,  0.048693910000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.048693910000000,  0.382027240000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 25    coordinates: [  0.617972760000000,  0.951306090000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 26    coordinates: [  0.000000000000000,  0.284639420000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 27    coordinates: [  0.284639420000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 28    coordinates: [  0.048693910000000,  0.666666670000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 29    coordinates: [  0.333333330000000,  0.382027240000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 30    coordinates: [  0.715360580000000,  0.715360580000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.842561020000000,  0.302977620000000,  0.032320150000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.460416630000000,  0.157438980000000,  0.032320150000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.455083390000000,  0.303268750000000,  0.240703590000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.175894350000000,  0.206250040000000,  0.198986810000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.697022380000000,  0.539583370000000,  0.032320150000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.636310950000000,  0.509227680000000,  0.134346520000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.969935410000000,  0.181518670000000,  0.092629740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.303268750000000,  0.455083390000000,  0.259296410000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.514852000000000,  0.636602080000000,  0.074036920000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.818481330000000,  0.788416720000000,  0.092629740000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.121750060000000,  0.485148000000000,  0.074036920000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.872916700000000,  0.363689050000000,  0.134346520000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.793749960000000,  0.969644280000000,  0.198986810000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.544916610000000,  0.848185340000000,  0.259296410000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.848185340000000,  0.544916610000000,  0.240703590000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.151814660000000,  0.696731250000000,  0.259296410000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.363397920000000,  0.878249940000000,  0.074036920000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.696731250000000,  0.151814660000000,  0.240703590000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.030355720000000,  0.824105650000000,  0.198986810000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.969644280000000,  0.793749960000000,  0.301013190000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.490772320000000,  0.127083300000000,  0.134346520000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.211583280000000,  0.030064590000000,  0.092629740000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.206250040000000,  0.175894350000000,  0.301013190000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.824105650000000,  0.030355720000000,  0.301013190000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.509227680000000,  0.636310950000000,  0.365653480000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.127083300000000,  0.490772320000000,  0.365653480000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.121750060000000,  0.636602080000000,  0.574036920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.842561020000000,  0.539583370000000,  0.532320150000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.363689050000000,  0.872916700000000,  0.365653480000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.302977620000000,  0.842561020000000,  0.467679850000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.636602080000000,  0.514852000000000,  0.425963080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.969935410000000,  0.788416720000000,  0.592629740000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.181518670000000,  0.969935410000000,  0.407370260000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.485148000000000,  0.121750060000000,  0.425963080000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.788416720000000,  0.818481330000000,  0.407370260000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.539583370000000,  0.697022380000000,  0.467679850000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.460416630000000,  0.302977620000000,  0.532320150000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.211583280000000,  0.181518670000000,  0.592629740000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.514852000000000,  0.878249940000000,  0.574036920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.818481330000000,  0.030064590000000,  0.592629740000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.030064590000000,  0.211583280000000,  0.407370260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.363397920000000,  0.485148000000000,  0.574036920000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.697022380000000,  0.157438980000000,  0.532320150000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.636310950000000,  0.127083300000000,  0.634346520000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.157438980000000,  0.460416630000000,  0.467679850000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.878249940000000,  0.363397920000000,  0.425963080000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.872916700000000,  0.509227680000000,  0.634346520000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.490772320000000,  0.363689050000000,  0.634346520000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.175894350000000,  0.969644280000000,  0.698986810000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 80    coordinates: [  0.793749960000000,  0.824105650000000,  0.698986810000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 81    coordinates: [  0.788416720000000,  0.969935410000000,  0.907370260000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.509227680000000,  0.872916700000000,  0.865653480000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 83    coordinates: [  0.030355720000000,  0.206250040000000,  0.698986810000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 84    coordinates: [  0.969644280000000,  0.175894350000000,  0.801013190000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 85    coordinates: [  0.303268750000000,  0.848185340000000,  0.759296410000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.636602080000000,  0.121750060000000,  0.925963080000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.848185340000000,  0.303268750000000,  0.740703590000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 88    coordinates: [  0.151814660000000,  0.455083390000000,  0.759296410000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 89    coordinates: [  0.455083390000000,  0.151814660000000,  0.740703590000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.206250040000000,  0.030355720000000,  0.801013190000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 91    coordinates: [  0.127083300000000,  0.636310950000000,  0.865653480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 92    coordinates: [  0.878249940000000,  0.514852000000000,  0.925963080000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 93    coordinates: [  0.181518670000000,  0.211583280000000,  0.907370260000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.485148000000000,  0.363397920000000,  0.925963080000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 95    coordinates: [  0.696731250000000,  0.544916610000000,  0.740703590000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.030064590000000,  0.818481330000000,  0.907370260000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 97    coordinates: [  0.363689050000000,  0.490772320000000,  0.865653480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 98    coordinates: [  0.302977620000000,  0.460416630000000,  0.967679850000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 99    coordinates: [  0.824105650000000,  0.793749960000000,  0.801013190000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 100    coordinates: [  0.544916610000000,  0.696731250000000,  0.759296410000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 101    coordinates: [  0.539583370000000,  0.842561020000000,  0.967679850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 102    coordinates: [  0.157438980000000,  0.697022380000000,  0.967679850000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     9.005102900000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.502551450000000,     7.798647890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.271621979999999 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.189553370000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.022886700000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.310446630000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.143779960000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.522886700000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.356220040000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.643779960000000 ]    mass: 174.966800    reduced_to: 3  - 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