# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c6fba2e-a64d-42c9-91a7-72922a3e18a0/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 ThSeO / P4/nmm (129) / materials id 7950](https://mdr.nims.go.jp/datasets/28604fd9-9014-48f2-b5ff-631cc10e81a6)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.999911110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.999911110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.990373390000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Se # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.635542150000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.364457850000000 ]    mass: 78.960000  - symbol: Th # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.188503730000000 ]    mass: 232.038060  - symbol: Th # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.811496270000000 ]    mass: 232.038060  reciprocal_lattice: # without 2pi  - [     0.250005555748463,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.250005555748463,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.143053874837436 ] # c*unit_cell:  lattice:  - [     3.999911110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.999911110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.990373390000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.635542150000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.364457850000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Th # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.188503730000000 ]    mass: 232.038060    reduced_to: 5  - symbol: Th # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.811496270000000 ]    mass: 232.038060    reduced_to: 6supercell:  lattice:  - [    11.999733330000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.999733330000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.980746780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: Se # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.317771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.317771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.317771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.317771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.317771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.317771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.317771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.317771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.317771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.817771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.817771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.817771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.817771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.817771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.817771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.817771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.817771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.817771075000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 55    coordinates: [  0.000000000000000,  0.166666666666667,  0.182228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.333333333333333,  0.166666666666667,  0.182228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.666666666666667,  0.166666666666667,  0.182228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.182228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.182228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.182228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 61    coordinates: [  0.000000000000000,  0.833333333333333,  0.182228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 62    coordinates: [  0.333333333333333,  0.833333333333333,  0.182228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 63    coordinates: [  0.666666666666667,  0.833333333333333,  0.182228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.682228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.682228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.682228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.682228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.682228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.682228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.682228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.682228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.682228925000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Th # 73    coordinates: [  0.166666666666667,  0.000000000000000,  0.094251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.094251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 75    coordinates: [  0.833333333333333,  0.000000000000000,  0.094251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 76    coordinates: [  0.166666666666667,  0.333333333333333,  0.094251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 77    coordinates: [  0.500000000000000,  0.333333333333333,  0.094251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 78    coordinates: [  0.833333333333333,  0.333333333333333,  0.094251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 79    coordinates: [  0.166666666666667,  0.666666666666667,  0.094251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 80    coordinates: [  0.500000000000000,  0.666666666666667,  0.094251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 81    coordinates: [  0.833333333333333,  0.666666666666667,  0.094251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.594251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.594251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.594251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.594251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.594251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.594251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.594251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.594251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.594251865000000 ]    mass: 232.038060    reduced_to: 73  - symbol: Th # 91    coordinates: [  0.000000000000000,  0.166666666666667,  0.405748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 92    coordinates: [  0.333333333333333,  0.166666666666667,  0.405748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 93    coordinates: [  0.666666666666667,  0.166666666666667,  0.405748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.405748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.405748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 96    coordinates: [  0.666666666666667,  0.500000000000000,  0.405748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 97    coordinates: [  0.000000000000000,  0.833333333333333,  0.405748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 98    coordinates: [  0.333333333333333,  0.833333333333333,  0.405748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 99    coordinates: [  0.666666666666667,  0.833333333333333,  0.405748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 100    coordinates: [  0.000000000000000,  0.166666666666667,  0.905748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 101    coordinates: [  0.333333333333333,  0.166666666666667,  0.905748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 102    coordinates: [  0.666666666666667,  0.166666666666667,  0.905748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.905748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 104    coordinates: [  0.333333333333333,  0.500000000000000,  0.905748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 105    coordinates: [  0.666666666666667,  0.500000000000000,  0.905748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 106    coordinates: [  0.000000000000000,  0.833333333333333,  0.905748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 107    coordinates: [  0.333333333333333,  0.833333333333333,  0.905748135000000 ]    mass: 232.038060    reduced_to: 91  - symbol: Th # 108    coordinates: [  0.666666666666667,  0.833333333333333,  0.905748135000000 ]    mass: 232.038060    reduced_to: 91born_effective_charge:- # 1 (O)  - [ -3.146507610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.146507610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.888101780000000 ]- # 2 (O)  - [ -3.146507610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.146507610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.888101780000000 ]- # 3 (Se)  - [ -2.757698700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.757698700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.963381360000000 ]- # 4 (Se)  - [ -2.757698700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.757698700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.963381360000000 ]- # 5 (Th)  - [  5.904206310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.904206310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.851483140000000 ]- # 6 (Th)  - [  5.904206310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.904206310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.851483140000000 ]dielectric_constant:  - [  9.064484250000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.064484250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.937035220000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0878950000000000,  0.0000000000000000, -0.0008000500000000 ]  - 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