# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16d2fca4-859f-4f8f-a374-0092c199a729/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 Lu3AlO6 / R-3 (148) / materials id 756742](https://mdr.nims.go.jp/datasets/667f3b9e-d0f4-480b-8301-0064eba8bf26)

## 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-3"  number: 148  Hall_symbol: "-R 3"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:  - [     4.493492256666670,     2.594318959999998,     3.441549946666663 ] # a  - [    -4.493492253333328,     2.594318959999998,     3.441549946666663 ] # b  - [    -0.000000003333328,    -5.188637920000002,     3.441549946666663 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.928605800000000,  0.744995050000002,  0.434510190000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.565489810000000,  0.071394200000001,  0.255004950000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.255004950000000,  0.565489810000001,  0.071394200000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.744995050000000,  0.434510190000002,  0.928605800000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.434510190000000,  0.928605800000002,  0.744995050000000 ]    mass: 174.966800  - symbol: Lu # 6    coordinates: [  0.071394200000000,  0.255004950000001,  0.565489810000000 ]    mass: 174.966800  - symbol: Al # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 26.981539  - symbol: O  # 9    coordinates: [  0.930055730000000,  0.702891070000002,  0.074565840000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.925434160000000,  0.069944260000001,  0.297108940000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.543013650000000,  0.415328560000001,  0.204586400000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.297108940000000,  0.925434150000001,  0.069944270000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.795413600000000,  0.456986350000002,  0.584671440000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.584671440000000,  0.795413600000002,  0.456986350000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.415328560000000,  0.204586400000001,  0.543013650000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.204586400000000,  0.543013650000001,  0.415328560000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.702891060000000,  0.074565850000002,  0.930055730000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.456986350000000,  0.584671440000002,  0.795413600000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.074565840000000,  0.930055740000002,  0.702891060000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.069944270000000,  0.297108930000001,  0.925434160000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.111272028886584,     0.064242935834387,     0.096855584983209 ] # a*  - [    -0.111272028886584,     0.064242935977356,     0.096855584983210 ] # b*  - [     0.000000000000000,    -0.128485871811743,     0.096855584983209 ] # c*unit_cell:  lattice:  - [     8.986984509999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.493492250000000,     7.782956880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.324649839999999 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.225902120000000,  0.268193490000000,  0.702703680000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.268193490000000,  0.042291370000000,  0.297296320000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.957708630000000,  0.225902120000000,  0.297296320000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.042291370000000,  0.774097880000000,  0.702703680000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.731806510000000,  0.957708630000000,  0.702703680000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.774097880000000,  0.731806510000000,  0.297296320000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.892568780000000,  0.601526820000000,  0.036037010000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 8    coordinates: [  0.934860150000000,  0.375624700000000,  0.630629660000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 9    coordinates: [  0.624375300000000,  0.559235450000000,  0.630629660000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 10    coordinates: [  0.708958040000000,  0.107431220000000,  0.036037010000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 11    coordinates: [  0.398473180000000,  0.291041960000000,  0.036037010000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 12    coordinates: [  0.440764550000000,  0.065139850000000,  0.630629660000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 13    coordinates: [  0.559235450000000,  0.934860150000000,  0.369370340000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 14    coordinates: [  0.601526820000000,  0.708958040000000,  0.963962990000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 15    coordinates: [  0.291041960000000,  0.892568780000000,  0.963962990000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 16    coordinates: [  0.375624700000000,  0.440764550000000,  0.369370340000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 17    coordinates: [  0.065139850000000,  0.624375300000000,  0.369370340000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 18    coordinates: [  0.107431220000000,  0.398473180000000,  0.963962990000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Al # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.360884850000000,  0.494605040000000,  0.569170880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.494605040000000,  0.133720180000000,  0.430829120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.155370780000000,  0.183056470000000,  0.387642870000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.866279820000000,  0.360884850000000,  0.430829120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.183056470000000,  0.027685690000000,  0.612357130000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.972314310000000,  0.155370780000000,  0.612357130000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.027685690000000,  0.844629220000000,  0.387642870000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.816943530000000,  0.972314310000000,  0.387642870000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.133720180000000,  0.639115150000000,  0.569170880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.844629220000000,  0.816943530000000,  0.612357130000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.505394960000000,  0.866279820000000,  0.569170880000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.639115150000000,  0.505394960000000,  0.430829120000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.027551520000000,  0.827938370000000,  0.902504210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.161271700000000,  0.467053520000000,  0.764162450000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.822037450000000,  0.516389810000000,  0.720976200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.532946480000000,  0.694218190000000,  0.764162450000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.849723140000000,  0.361019020000000,  0.945690470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.638980980000000,  0.488704120000000,  0.945690470000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.694352360000000,  0.177962550000000,  0.720976200000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.483610190000000,  0.305647640000000,  0.720976200000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.800386850000000,  0.972448480000000,  0.902504210000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.511295880000000,  0.150276860000000,  0.945690470000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.172061630000000,  0.199613150000000,  0.902504210000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.305781810000000,  0.838728300000000,  0.764162450000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.694218190000000,  0.161271700000000,  0.235837550000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.827938370000000,  0.800386850000000,  0.097495790000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.488704120000000,  0.849723140000000,  0.054309530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.199613150000000,  0.027551520000000,  0.097495790000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.516389810000000,  0.694352360000000,  0.279023800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.305647640000000,  0.822037450000000,  0.279023800000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.361019020000000,  0.511295880000000,  0.054309530000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.150276860000000,  0.638980980000000,  0.054309530000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.467053520000000,  0.305781810000000,  0.235837550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.177962550000000,  0.483610190000000,  0.279023800000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.838728300000000,  0.532946480000000,  0.235837550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.972448480000000,  0.172061630000000,  0.097495790000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [     8.986984509999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.493492250000000,     7.782956880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.324649839999999 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.225902120000000,  0.268193490000000,  0.702703680000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.268193490000000,  0.042291370000000,  0.297296320000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.957708630000000,  0.225902120000000,  0.297296320000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.042291370000000,  0.774097880000000,  0.702703680000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.731806510000000,  0.957708630000000,  0.702703680000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.774097880000000,  0.731806510000000,  0.297296320000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.892568780000000,  0.601526820000000,  0.036037010000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 8    coordinates: [  0.934860150000000,  0.375624700000000,  0.630629660000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 9    coordinates: [  0.624375300000000,  0.559235450000000,  0.630629660000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 10    coordinates: [  0.708958040000000,  0.107431220000000,  0.036037010000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 11    coordinates: [  0.398473180000000,  0.291041960000000,  0.036037010000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 12    coordinates: [  0.440764550000000,  0.065139850000000,  0.630629660000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 13    coordinates: [  0.559235450000000,  0.934860150000000,  0.369370340000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 14    coordinates: [  0.601526820000000,  0.708958040000000,  0.963962990000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 15    coordinates: [  0.291041960000000,  0.892568780000000,  0.963962990000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 16    coordinates: [  0.375624700000000,  0.440764550000000,  0.369370340000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 17    coordinates: [  0.065139850000000,  0.624375300000000,  0.369370340000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 18    coordinates: [  0.107431220000000,  0.398473180000000,  0.963962990000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Al # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.360884850000000,  0.494605040000000,  0.569170880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.494605040000000,  0.133720180000000,  0.430829120000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.155370780000000,  0.183056470000000,  0.387642870000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.866279820000000,  0.360884850000000,  0.430829120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.183056470000000,  0.027685690000000,  0.612357130000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.972314310000000,  0.155370780000000,  0.612357130000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.027685690000000,  0.844629220000000,  0.387642870000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.816943530000000,  0.972314310000000,  0.387642870000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.133720180000000,  0.639115150000000,  0.569170880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.844629220000000,  0.816943530000000,  0.612357130000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.505394960000000,  0.866279820000000,  0.569170880000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.639115150000000,  0.505394960000000,  0.430829120000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.027551520000000,  0.827938370000000,  0.902504210000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.161271700000000,  0.467053520000000,  0.764162450000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.822037450000000,  0.516389810000000,  0.720976200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.532946480000000,  0.694218190000000,  0.764162450000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.849723140000000,  0.361019020000000,  0.945690470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.638980980000000,  0.488704120000000,  0.945690470000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.694352360000000,  0.177962550000000,  0.720976200000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.483610190000000,  0.305647640000000,  0.720976200000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.800386850000000,  0.972448480000000,  0.902504210000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.511295880000000,  0.150276860000000,  0.945690470000000 ]    mass: 15.999400    reduced_to: 34  - 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symbol: O  # 55    coordinates: [  0.361019020000000,  0.511295880000000,  0.054309530000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.150276860000000,  0.638980980000000,  0.054309530000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.467053520000000,  0.305781810000000,  0.235837550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.177962550000000,  0.483610190000000,  0.279023800000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.838728300000000,  0.532946480000000,  0.235837550000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.972448480000000,  0.172061630000000,  0.097495790000000 ]    mass: 15.999400    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2045565900000000,  0.0008178100000000,  0.0047926100000000 ]  - 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