# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bbd61551-8945-4716-9556-5f834e6ce01f/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 Ba4La2Ti3Nb2O18 / R-3m (166) / materials id 684815](https://mdr.nims.go.jp/datasets/a43c186e-c4c5-410a-9c4a-0805e09d9d0b)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     2.828775173333336,     1.633194106666665,    13.805970873333319 ] # a  - [    -2.828775176666664,     1.633194106666665,    13.805970873333319 ] # b  - [     0.000000003333336,    -3.266388213333335,    13.805970873333319 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.139575950000000,  0.139575960000003,  0.139575950000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.311798850000000,  0.311798860000003,  0.311798850000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.688201140000000,  0.688201140000002,  0.688201140000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.860424050000000,  0.860424050000003,  0.860424050000000 ]    mass: 137.327000  - symbol: La # 5    coordinates: [  0.414167200000000,  0.414167190000002,  0.414167200000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.585832810000000,  0.585832800000003,  0.585832810000000 ]    mass: 138.905470  - symbol: Ti # 7    coordinates: [  0.221974180000000,  0.221974190000003,  0.221974180000000 ]    mass: 47.867000  - symbol: Ti # 8    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 9    coordinates: [  0.778025820000000,  0.778025820000002,  0.778025820000000 ]    mass: 47.867000  - symbol: Nb # 10    coordinates: [  0.053099320000000,  0.053099330000002,  0.053099320000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.946900680000000,  0.946900680000003,  0.946900680000000 ]    mass: 92.906380  - symbol: O  # 12    coordinates: [  0.083327020000000,  0.083327030000003,  0.576686140000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.083327020000000,  0.576686150000003,  0.083327020000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.576686140000000,  0.083327030000003,  0.083327020000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.206382660000000,  0.686406620000002,  0.206382660000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.206382660000000,  0.206382670000002,  0.686406610000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.686406610000000,  0.206382670000002,  0.206382660000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.145499560000000,  0.634772790000002,  0.634772800000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.634772800000000,  0.145499550000002,  0.634772800000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.634772800000000,  0.634772790000002,  0.145499560000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.365227210000000,  0.854500440000003,  0.365227210000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.365227210000000,  0.365227200000003,  0.854500450000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.854500450000000,  0.365227200000002,  0.365227210000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.313593400000000,  0.793617330000003,  0.793617340000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.793617340000000,  0.313593390000003,  0.793617340000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.793617340000000,  0.793617330000003,  0.313593400000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.423313850000000,  0.916672970000002,  0.916672970000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.916672970000000,  0.916672970000002,  0.423313850000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.916672970000000,  0.423313850000002,  0.916672970000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.176754944832263,     0.102049515290882,     0.024144142877860 ] # a*  - [    -0.176754944832263,     0.102049514930127,     0.024144142877860 ] # b*  - [     0.000000000000000,    -0.204099030221009,     0.024144142877860 ] # c*unit_cell:  lattice:  - [     5.657550350000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.828775180000000,     4.899582320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.417912620000003 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.806242620000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.978465520000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.688201140000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.860424050000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.139575950000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.311798860000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.021534480000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.193757380000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.472909290000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.645132190000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.354867810000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.527090710000000 ]    mass: 137.327000    reduced_to: 4  - symbol: La # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.747500530000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.919166140000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.080833860000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.252499470000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.414167190000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.585832810000000 ]    mass: 138.905470    reduced_to: 14  - symbol: Ti # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.888640850000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 47.867000    reduced_to: 20  - symbol: Ti # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.778025820000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.221974180000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 47.867000    reduced_to: 20  - symbol: Ti # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.111359150000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.555307520000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 20  - symbol: Ti # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.444692480000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Nb # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.719765990000000 ]    mass: 92.906380    reduced_to: 28  - symbol: Nb # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.946900680000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.053099320000000 ]    mass: 92.906380    reduced_to: 28  - symbol: Nb # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.280234010000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.386432650000000 ]    mass: 92.906380    reduced_to: 28  - symbol: Nb # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.613567350000000 ]    mass: 92.906380    reduced_to: 29  - symbol: O  # 34    coordinates: [  0.168880290000000,  0.337760590000000,  0.914446730000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.168880290000000,  0.831119710000000,  0.914446730000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.662239410000000,  0.831119710000000,  0.914446730000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.506658680000000,  0.493341320000000,  0.699723980000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.506658680000000,  0.013317370000000,  0.699723980000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.986682630000000,  0.493341320000000,  0.699723980000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.340484510000000,  0.170242250000000,  0.805015050000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.829757750000000,  0.170242250000000,  0.805015050000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.829757750000000,  0.659515490000000,  0.805015050000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.503575590000000,  0.496424410000000,  0.861651620000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.503575590000000,  0.007151170000000,  0.861651620000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.992848830000000,  0.496424410000000,  0.861651620000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.346650710000000,  0.173325350000000,  0.966942690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.826674650000000,  0.173325350000000,  0.966942690000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.826674650000000,  0.653349290000000,  0.966942690000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.671093920000000,  0.835546960000000,  0.752219930000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.164453040000000,  0.328906080000000,  0.752219930000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.164453040000000,  0.835546960000000,  0.752219930000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.835546960000000,  0.671093920000000,  0.247780070000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 53    coordinates: [  0.835546960000000,  0.164453040000000,  0.247780070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 54    coordinates: [  0.328906080000000,  0.164453040000000,  0.247780070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 55    coordinates: [  0.173325350000000,  0.826674650000000,  0.033057310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 56    coordinates: [  0.173325350000000,  0.346650710000000,  0.033057310000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 57    coordinates: [  0.653349290000000,  0.826674650000000,  0.033057310000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 58    coordinates: [  0.007151170000000,  0.503575590000000,  0.138348380000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 59    coordinates: [  0.496424410000000,  0.503575590000000,  0.138348380000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 60    coordinates: [  0.496424410000000,  0.992848830000000,  0.138348380000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 61    coordinates: [  0.170242250000000,  0.829757750000000,  0.194984950000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 62    coordinates: [  0.170242250000000,  0.340484510000000,  0.194984950000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 63    coordinates: [  0.659515490000000,  0.829757750000000,  0.194984950000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 64    coordinates: [  0.013317370000000,  0.506658680000000,  0.300276020000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 65    coordinates: [  0.493341320000000,  0.506658680000000,  0.300276020000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 66    coordinates: [  0.493341320000000,  0.986682630000000,  0.300276020000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 67    coordinates: [  0.337760590000000,  0.168880290000000,  0.085553270000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 68    coordinates: [  0.831119710000000,  0.662239410000000,  0.085553270000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 69    coordinates: [  0.831119710000000,  0.168880290000000,  0.085553270000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 70    coordinates: [  0.502213630000000,  0.004427260000000,  0.581113400000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 71    coordinates: [  0.502213630000000,  0.497786370000000,  0.581113400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 72    coordinates: [  0.995572740000000,  0.497786370000000,  0.581113400000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 73    coordinates: [  0.839992020000000,  0.160007980000000,  0.366390650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 74    coordinates: [  0.839992020000000,  0.679984040000000,  0.366390650000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 75    coordinates: [  0.320015960000000,  0.160007980000000,  0.366390650000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 76    coordinates: [  0.673817840000000,  0.836908920000000,  0.471681720000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 77    coordinates: [  0.163091080000000,  0.836908920000000,  0.471681720000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 78    coordinates: [  0.163091080000000,  0.326182160000000,  0.471681720000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 79    coordinates: [  0.836908920000000,  0.163091080000000,  0.528318280000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 80    coordinates: [  0.836908920000000,  0.673817840000000,  0.528318280000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 81    coordinates: [  0.326182160000000,  0.163091080000000,  0.528318280000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 82    coordinates: [  0.679984040000000,  0.839992020000000,  0.633609350000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 83    coordinates: [  0.160007980000000,  0.839992020000000,  0.633609350000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 84    coordinates: [  0.160007980000000,  0.320015960000000,  0.633609350000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 85    coordinates: [  0.004427260000000,  0.502213630000000,  0.418886600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 86    coordinates: [  0.497786370000000,  0.995572740000000,  0.418886600000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 87    coordinates: [  0.497786370000000,  0.502213630000000,  0.418886600000000 ]    mass: 15.999400    reduced_to: 51supercell:  lattice:  - [     5.657550350000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.828775180000000,     4.899582320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    41.417912620000003 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.806242620000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.978465520000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.688201140000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.860424050000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.139575950000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.311798860000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.021534480000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.193757380000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.472909290000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.645132190000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.354867810000000 ]    mass: 137.327000    reduced_to: 3  - 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