# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f67d4cfb-cae2-4aef-addb-3894fa3deb49/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 La2Th5O13 / R3m (160) / materials id 756142](https://mdr.nims.go.jp/datasets/fc5a64b8-e410-4363-a678-3953b1a88fc8)

## 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: "R3m"  number: 160  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:  - [     1.967848106666668,     1.136137636666666,    22.728573109999974 ] # a  - [    -1.967848103333331,     1.136137636666666,    22.728573109999974 ] # b  - [    -0.000000003333331,    -2.272275273333334,    22.728573109999974 ] # c  points:  - symbol: La # 1    coordinates: [  0.998171210000000,  0.998171200000001,  0.998171210000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.716855180000000,  0.716855170000000,  0.716855180000000 ]    mass: 138.905470  - symbol: Th # 3    coordinates: [  0.429394940000000,  0.429394950000000,  0.429394940000000 ]    mass: 232.038060  - symbol: Th # 4    coordinates: [  0.143116150000000,  0.143116150000000,  0.143116150000000 ]    mass: 232.038060  - symbol: Th # 5    coordinates: [  0.856860290000000,  0.856860280000000,  0.856860290000000 ]    mass: 232.038060  - symbol: Th # 6    coordinates: [  0.570623980000000,  0.570623990000001,  0.570623980000000 ]    mass: 232.038060  - symbol: Th # 7    coordinates: [  0.284192180000000,  0.284192180000001,  0.284192180000000 ]    mass: 232.038060  - symbol: O  # 8    coordinates: [  0.030606490000000,  0.030606490000000,  0.030606490000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.394447140000000,  0.394447150000000,  0.394447140000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.751868120000000,  0.751868110000000,  0.751868120000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.465306320000000,  0.465306330000000,  0.465306320000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.108446130000000,  0.108446130000000,  0.108446130000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.179060510000000,  0.179060510000001,  0.179060510000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.822163580000000,  0.822163570000000,  0.822163580000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.535901100000000,  0.535901110000001,  0.535901100000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.892828800000000,  0.892828790000001,  0.892828800000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.249738450000000,  0.249738450000001,  0.249738450000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.962523430000000,  0.962523420000001,  0.962523430000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.323000230000000,  0.323000230000001,  0.323000230000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.606324580000000,  0.606324590000001,  0.606324580000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.254084651518365,     0.146695841123773,     0.014665827534359 ] # a*  - [    -0.254084651518365,     0.146695841869236,     0.014665827534359 ] # b*  - [    -0.000000000000000,    -0.293391682993009,     0.014665827534359 ] # c*unit_cell:  lattice:  - [     3.935696210000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.967848100000000,     3.408412910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    68.185719329999998 ] # c  points:  - symbol: La # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.331504540000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.050188510000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.664837880000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.383521840000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.998171210000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.716855180000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Th # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.096061610000000 ]    mass: 232.038060    reduced_to: 7  - symbol: Th # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.143116150000000 ]    mass: 232.038060    reduced_to: 8  - symbol: Th # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.190193620000000 ]    mass: 232.038060    reduced_to: 9  - symbol: Th # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.237290650000000 ]    mass: 232.038060    reduced_to: 10  - symbol: Th # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.284192180000000 ]    mass: 232.038060    reduced_to: 11  - symbol: Th # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.429394940000000 ]    mass: 232.038060    reduced_to: 7  - symbol: Th # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.476449490000000 ]    mass: 232.038060    reduced_to: 8  - symbol: Th # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.523526950000000 ]    mass: 232.038060    reduced_to: 9  - symbol: Th # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.570623980000000 ]    mass: 232.038060    reduced_to: 10  - symbol: Th # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.617525520000000 ]    mass: 232.038060    reduced_to: 11  - symbol: Th # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.762728270000000 ]    mass: 232.038060    reduced_to: 7  - symbol: Th # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.809782820000000 ]    mass: 232.038060    reduced_to: 8  - symbol: Th # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.856860290000000 ]    mass: 232.038060    reduced_to: 9  - symbol: Th # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.903957310000000 ]    mass: 232.038060    reduced_to: 10  - symbol: Th # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.950858850000000 ]    mass: 232.038060    reduced_to: 11  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.030606490000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.061113810000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.085201450000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.131972990000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.108446130000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.179060510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.155496910000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.202567770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.226162130000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.249738450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.295856760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.323000230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.272991250000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.363939820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.394447150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.418534790000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.465306320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.441779470000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.512393840000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.488830250000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.535901100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.559495460000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.583071790000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.629190100000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.656333560000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.606324590000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.697273150000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.727780480000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.751868120000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.798639660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.775112800000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.845727170000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.822163580000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 55    coordinates: [  0.666666670000000,  0.333333330000000,  0.869234430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.892828790000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 57    coordinates: [  0.333333330000000,  0.666666670000000,  0.916405120000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.962523430000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.989666900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.666666670000000,  0.333333330000000,  0.939657920000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [     3.935696210000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.967848100000000,     3.408412910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    68.185719329999998 ] # c  points:  - symbol: La # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.331504540000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.050188510000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.664837880000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.383521840000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.998171210000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.716855180000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Th # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.096061610000000 ]    mass: 232.038060    reduced_to: 7  - symbol: Th # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.143116150000000 ]    mass: 232.038060    reduced_to: 8  - symbol: Th # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.190193620000000 ]    mass: 232.038060    reduced_to: 9  - symbol: Th # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.237290650000000 ]    mass: 232.038060    reduced_to: 10  - symbol: Th # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.284192180000000 ]    mass: 232.038060    reduced_to: 11  - symbol: Th # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.429394940000000 ]    mass: 232.038060    reduced_to: 7  - symbol: Th # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.476449490000000 ]    mass: 232.038060    reduced_to: 8  - symbol: Th # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.523526950000000 ]    mass: 232.038060    reduced_to: 9  - symbol: Th # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.570623980000000 ]    mass: 232.038060    reduced_to: 10  - symbol: Th # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.617525520000000 ]    mass: 232.038060    reduced_to: 11  - symbol: Th # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.762728270000000 ]    mass: 232.038060    reduced_to: 7  - symbol: Th # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.809782820000000 ]    mass: 232.038060    reduced_to: 8  - symbol: Th # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.856860290000000 ]    mass: 232.038060    reduced_to: 9  - symbol: Th # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.903957310000000 ]    mass: 232.038060    reduced_to: 10  - symbol: Th # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.950858850000000 ]    mass: 232.038060    reduced_to: 11  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.030606490000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.061113810000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.085201450000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.131972990000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.108446130000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.179060510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.155496910000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.202567770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.226162130000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.249738450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.295856760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.323000230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.272991250000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.363939820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.394447150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.418534790000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.465306320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.441779470000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.512393840000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.488830250000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.535901100000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.559495460000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.583071790000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.629190100000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.656333560000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.606324590000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.697273150000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.727780480000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.751868120000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.798639660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.775112800000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.845727170000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.822163580000000 ]    mass: 15.999400    reduced_to: 28  - 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