# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4687494d-58f7-40dd-8531-8bc5a06c3ff3/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 Lu6TeO12 / R-3 (148) / materials id 755804](https://mdr.nims.go.jp/datasets/8088017b-016c-4cca-9dc5-76c1a9b7193e)

## 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,   2 ]primitive_cell:  lattice:  - [     4.757387813333339,     2.746679133333330,     3.011946219999997 ] # a  - [    -4.757387816666662,     2.746679133333330,     3.011946219999997 ] # b  - [     0.000000003333338,    -5.493358266666669,     3.011946219999997 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.681032880000000,  0.855154570000002,  0.389408840000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.144845430000000,  0.610591160000001,  0.318967120000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.389408840000000,  0.681032880000002,  0.855154570000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.610591160000000,  0.318967120000001,  0.144845430000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.855154570000000,  0.389408840000002,  0.681032880000000 ]    mass: 174.966800  - symbol: Lu # 6    coordinates: [  0.318967120000000,  0.144845430000001,  0.610591160000000 ]    mass: 174.966800  - symbol: Te # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: O  # 8    coordinates: [  0.074699990000000,  0.962815790000001,  0.303986960000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.696013040000000,  0.925300020000002,  0.037184200000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.409383260000000,  0.822628860000002,  0.570094450000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.037184200000000,  0.696013050000002,  0.925300010000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.429905550000000,  0.590616740000001,  0.177371140000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.822628860000000,  0.570094450000002,  0.409383260000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.177371140000000,  0.429905550000001,  0.590616740000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.570094450000000,  0.409383260000002,  0.822628860000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.962815800000000,  0.303986950000001,  0.074699990000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.590616740000000,  0.177371140000001,  0.429905550000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.303986960000000,  0.074699980000001,  0.962815800000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.925300010000000,  0.037184210000002,  0.696013040000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.105099693244159,     0.060679336300767,     0.110670413409086 ] # a*  - [    -0.105099693244159,     0.060679336173220,     0.110670413409086 ] # b*  - [    -0.000000000000000,    -0.121358672473987,     0.110670413409086 ] # c*unit_cell:  lattice:  - [     9.514775630000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.757387820000000,     8.240037400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.035838660000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.039167450000000,  0.252456590000000,  0.641865430000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.786710860000000,  0.039167450000000,  0.358134570000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.747543410000000,  0.786710860000000,  0.641865430000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.252456590000000,  0.213289140000000,  0.358134570000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.213289140000000,  0.960832550000000,  0.641865430000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.960832550000000,  0.747543410000000,  0.358134570000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.705834110000000,  0.585789920000000,  0.975198760000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 8    coordinates: [  0.453377520000000,  0.372500780000000,  0.691467900000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 9    coordinates: [  0.414210080000000,  0.120044190000000,  0.975198760000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 10    coordinates: [  0.919123260000000,  0.546622480000000,  0.691467900000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 11    coordinates: [  0.879955810000000,  0.294165890000000,  0.975198760000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 12    coordinates: [  0.627499220000000,  0.080876740000000,  0.691467900000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 13    coordinates: [  0.372500780000000,  0.919123260000000,  0.308532100000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 14    coordinates: [  0.120044190000000,  0.705834110000000,  0.024801240000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 15    coordinates: [  0.080876740000000,  0.453377520000000,  0.308532100000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 16    coordinates: [  0.585789920000000,  0.879955810000000,  0.024801240000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 17    coordinates: [  0.546622480000000,  0.627499220000000,  0.308532100000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 18    coordinates: [  0.294165890000000,  0.414210080000000,  0.024801240000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Te # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 127.600000    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.627532410000000,  0.143180620000000,  0.447167580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.143180620000000,  0.515648220000000,  0.552832420000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.808681070000000,  0.030607740000000,  0.600702190000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.484351780000000,  0.627532410000000,  0.552832420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.030607740000000,  0.221926670000000,  0.399297810000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.221926670000000,  0.191318930000000,  0.600702190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.778073330000000,  0.808681070000000,  0.399297810000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.969392260000000,  0.778073330000000,  0.600702190000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.515648220000000,  0.372467590000000,  0.447167580000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.191318930000000,  0.969392260000000,  0.399297810000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.856819380000000,  0.484351780000000,  0.447167580000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.372467590000000,  0.856819380000000,  0.552832420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.294199070000000,  0.476513960000000,  0.780500910000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.809847290000000,  0.848981550000000,  0.886165760000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.475347730000000,  0.363941070000000,  0.934035520000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.151018450000000,  0.960865740000000,  0.886165760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.697274400000000,  0.555260000000000,  0.732631140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.888593340000000,  0.524652270000000,  0.934035520000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.444740000000000,  0.142014400000000,  0.732631140000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.636058930000000,  0.111406660000000,  0.934035520000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.182314880000000,  0.705800930000000,  0.780500910000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.857985600000000,  0.302725600000000,  0.732631140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.523486040000000,  0.817685120000000,  0.780500910000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.039134260000000,  0.190152710000000,  0.886165760000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.960865740000000,  0.809847290000000,  0.113834240000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.476513960000000,  0.182314880000000,  0.219499090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.142014400000000,  0.697274400000000,  0.267368860000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.817685120000000,  0.294199070000000,  0.219499090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.363941070000000,  0.888593340000000,  0.065964480000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.555260000000000,  0.857985600000000,  0.267368860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.111406660000000,  0.475347730000000,  0.065964480000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.302725600000000,  0.444740000000000,  0.267368860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.848981550000000,  0.039134260000000,  0.113834240000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.524652270000000,  0.636058930000000,  0.065964480000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.190152710000000,  0.151018450000000,  0.113834240000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.705800930000000,  0.523486040000000,  0.219499090000000 ]    mass: 15.999400    reduced_to: 33supercell:  lattice:  - [     9.514775630000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.757387820000000,     8.240037400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.071677319999999 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.039167450000000,  0.252456590000000,  0.320932715000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.039167450000000,  0.252456590000000,  0.820932715000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 3    coordinates: [  0.786710860000000,  0.039167450000000,  0.179067285000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.786710860000000,  0.039167450000000,  0.679067285000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 5    coordinates: [  0.747543410000000,  0.786710860000000,  0.320932715000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.747543410000000,  0.786710860000000,  0.820932715000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 7    coordinates: [  0.252456590000000,  0.213289140000000,  0.179067285000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.252456590000000,  0.213289140000000,  0.679067285000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 9    coordinates: [  0.213289140000000,  0.960832550000000,  0.320932715000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.213289140000000,  0.960832550000000,  0.820932715000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 11    coordinates: [  0.960832550000000,  0.747543410000000,  0.179067285000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.960832550000000,  0.747543410000000,  0.679067285000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 13    coordinates: [  0.705834110000000,  0.585789920000000,  0.487599380000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 14    coordinates: [  0.705834110000000,  0.585789920000000,  0.987599380000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 15    coordinates: [  0.453377520000000,  0.372500780000000,  0.345733950000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 16    coordinates: [  0.453377520000000,  0.372500780000000,  0.845733950000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 17    coordinates: [  0.414210080000000,  0.120044190000000,  0.487599380000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 18    coordinates: [  0.414210080000000,  0.120044190000000,  0.987599380000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 19    coordinates: [  0.919123260000000,  0.546622480000000,  0.345733950000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 20    coordinates: [  0.919123260000000,  0.546622480000000,  0.845733950000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 21    coordinates: [  0.879955810000000,  0.294165890000000,  0.487599380000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 22    coordinates: [  0.879955810000000,  0.294165890000000,  0.987599380000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 23    coordinates: [  0.627499220000000,  0.080876740000000,  0.345733950000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 24    coordinates: [  0.627499220000000,  0.080876740000000,  0.845733950000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 25    coordinates: [  0.372500780000000,  0.919123260000000,  0.154266050000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 26    coordinates: [  0.372500780000000,  0.919123260000000,  0.654266050000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 27    coordinates: [  0.120044190000000,  0.705834110000000,  0.012400620000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 28    coordinates: [  0.120044190000000,  0.705834110000000,  0.512400620000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 29    coordinates: [  0.080876740000000,  0.453377520000000,  0.154266050000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 30    coordinates: [  0.080876740000000,  0.453377520000000,  0.654266050000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 31    coordinates: [  0.585789920000000,  0.879955810000000,  0.012400620000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 32    coordinates: [  0.585789920000000,  0.879955810000000,  0.512400620000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 33    coordinates: [  0.546622480000000,  0.627499220000000,  0.154266050000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 34    coordinates: [  0.546622480000000,  0.627499220000000,  0.654266050000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 35    coordinates: [  0.294165890000000,  0.414210080000000,  0.012400620000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 36    coordinates: [  0.294165890000000,  0.414210080000000,  0.512400620000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Te # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.166666665000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666665000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333335000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.833333335000000 ]    mass: 127.600000    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.627532410000000,  0.143180620000000,  0.223583790000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.627532410000000,  0.143180620000000,  0.723583790000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.143180620000000,  0.515648220000000,  0.276416210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.143180620000000,  0.515648220000000,  0.776416210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.808681070000000,  0.030607740000000,  0.300351095000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.808681070000000,  0.030607740000000,  0.800351095000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.484351780000000,  0.627532410000000,  0.276416210000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.484351780000000,  0.627532410000000,  0.776416210000000 ]    mass: 15.999400    reduced_to: 49  - 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