# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bff2b0eb-ea5c-4aeb-9283-69802369f719/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 Ba(BiS2)2 / P6_3/m (176) / materials id 28057](https://mdr.nims.go.jp/datasets/d5399987-58f6-4d7b-83cc-6a9a1a8a9d31)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    25.297693800000001,     0.000000140000000,     0.000000000000000 ] # a  - [   -12.648847010000001,    21.908445409999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.109097210000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.074690830000000,  0.937434280000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.137256550000000,  0.074690830000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.937434280000000,  0.862743450000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.062565720000000,  0.137256550000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.862743450000000,  0.925309170000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.925309170000000,  0.062565720000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.884327240000000,  0.693071640000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.191255590000000,  0.884327240000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.693071640000000,  0.808744410000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.306928360000000,  0.191255590000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.808744410000000,  0.115672760000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.115672760000000,  0.306928360000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.591982680000000,  0.343973810000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.248008870000000,  0.591982680000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.343973810000000,  0.751991130000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.656026190000000,  0.248008870000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.751991130000000,  0.408017320000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.408017320000000,  0.656026190000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.371783010000000,  0.367577340000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.004205660000000,  0.371783010000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.692088140000000,  0.546100120000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.367577340000000,  0.995794340000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.995794340000000,  0.628216990000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.628216990000000,  0.632422660000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.781643280000000,  0.749168740000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.032474560000000,  0.781643280000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.749168740000000,  0.967525440000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.250831260000000,  0.032474560000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.967525440000000,  0.218356720000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.218356720000000,  0.250831260000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.453448730000000,  0.913507470000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.539941270000000,  0.453448730000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.913507470000000,  0.460058730000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.086492530000000,  0.539941270000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.460058730000000,  0.546551270000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.546551270000000,  0.086492530000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.727956060000000,  0.176097230000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.551858830000000,  0.727956060000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.176097230000000,  0.448141170000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.823902770000000,  0.551858830000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.448141170000000,  0.272043940000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.272043940000000,  0.823902770000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.307911860000000,  0.453899880000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.854011990000000,  0.307911860000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.453899880000000,  0.145988010000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.546100120000000,  0.854011990000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.145988010000000,  0.692088140000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.632422660000000,  0.004205660000000,  0.750000000000000 ]    mass: 32.065000  - symbol: Ba # 49    coordinates: [  0.120768470000000,  0.770553810000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 50    coordinates: [  0.350214660000000,  0.120768470000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 51    coordinates: [  0.770553810000000,  0.649785340000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 52    coordinates: [  0.229446190000000,  0.350214660000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 53    coordinates: [  0.649785340000000,  0.879231530000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 54    coordinates: [  0.879231530000000,  0.229446190000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 55    coordinates: [  0.233239920000000,  0.678611610000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 56    coordinates: [  0.554628300000000,  0.233239920000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 57    coordinates: [  0.678611610000000,  0.445371700000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 58    coordinates: [  0.321388390000000,  0.554628300000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 59    coordinates: [  0.445371700000000,  0.766760080000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 60    coordinates: [  0.766760080000000,  0.321388390000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Bi # 61    coordinates: [  0.176117630000000,  0.153906520000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 62    coordinates: [  0.022211110000000,  0.176117630000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 63    coordinates: [  0.153906520000000,  0.977788890000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 64    coordinates: [  0.846093480000000,  0.022211110000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 65    coordinates: [  0.977788890000000,  0.823882370000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 66    coordinates: [  0.823882370000000,  0.846093480000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 67    coordinates: [  0.587692540000000,  0.541407790000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 68    coordinates: [  0.046284760000000,  0.587692540000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 69    coordinates: [  0.541407790000000,  0.953715240000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 70    coordinates: [  0.458592210000000,  0.046284760000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 71    coordinates: [  0.953715240000000,  0.412307460000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 72    coordinates: [  0.412307460000000,  0.458592210000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 73    coordinates: [  0.495320160000000,  0.352555100000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 74    coordinates: [  0.142765060000000,  0.495320160000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 75    coordinates: [  0.352555100000000,  0.857234940000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 76    coordinates: [  0.647444900000000,  0.142765060000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 77    coordinates: [  0.857234940000000,  0.504679840000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 78    coordinates: [  0.504679840000000,  0.647444900000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 79    coordinates: [  0.668102130000000,  0.727293260000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 80    coordinates: [  0.940808870000000,  0.668102130000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 81    coordinates: [  0.727293260000000,  0.059191130000000,  0.250000000000000 ]    mass: 208.980400  - symbol: Bi # 82    coordinates: [  0.272706740000000,  0.940808870000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 83    coordinates: [  0.059191130000000,  0.331897870000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 84    coordinates: [  0.331897870000000,  0.272706740000000,  0.250000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.039529294832594,     0.022822249292158,     0.000000000000000 ] # a*  - [    -0.000000000252601,     0.045644498187372,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.243362458684690 ] # c*unit_cell:  lattice:  - [    25.297693800000001,     0.000000140000000,     0.000000000000000 ] # a  - [   -12.648847010000001,    21.908445409999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.109097210000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.074690830000000,  0.937434280000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.137256550000000,  0.074690830000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.937434280000000,  0.862743450000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.062565720000000,  0.137256550000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.862743450000000,  0.925309170000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.925309170000000,  0.062565720000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.884327240000000,  0.693071640000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.191255590000000,  0.884327240000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.693071640000000,  0.808744410000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.306928360000000,  0.191255590000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.808744410000000,  0.115672760000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.115672760000000,  0.306928360000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.591982680000000,  0.343973810000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.248008870000000,  0.591982680000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.343973810000000,  0.751991130000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.656026190000000,  0.248008870000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.751991130000000,  0.408017320000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.408017320000000,  0.656026190000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.371783010000000,  0.367577340000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.004205660000000,  0.371783010000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.692088140000000,  0.546100120000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.367577340000000,  0.995794340000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.995794340000000,  0.628216990000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.628216990000000,  0.632422660000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.781643280000000,  0.749168740000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.032474560000000,  0.781643280000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.749168740000000,  0.967525440000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.250831260000000,  0.032474560000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.967525440000000,  0.218356720000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.218356720000000,  0.250831260000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.453448730000000,  0.913507470000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.539941270000000,  0.453448730000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.913507470000000,  0.460058730000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.086492530000000,  0.539941270000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.460058730000000,  0.546551270000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.546551270000000,  0.086492530000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.727956060000000,  0.176097230000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.551858830000000,  0.727956060000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.176097230000000,  0.448141170000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.823902770000000,  0.551858830000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.448141170000000,  0.272043940000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.272043940000000,  0.823902770000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.307911860000000,  0.453899880000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.854011990000000,  0.307911860000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.453899880000000,  0.145988010000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.546100120000000,  0.854011990000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.145988010000000,  0.692088140000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.632422660000000,  0.004205660000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 48  - symbol: Ba # 49    coordinates: [  0.120768470000000,  0.770553810000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 50    coordinates: [  0.350214660000000,  0.120768470000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 50  - symbol: Ba # 51    coordinates: [  0.770553810000000,  0.649785340000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 51  - symbol: Ba # 52    coordinates: [  0.229446190000000,  0.350214660000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 53    coordinates: [  0.649785340000000,  0.879231530000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 54    coordinates: [  0.879231530000000,  0.229446190000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 54  - symbol: Ba # 55    coordinates: [  0.233239920000000,  0.678611610000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.554628300000000,  0.233239920000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 57    coordinates: [  0.678611610000000,  0.445371700000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 58    coordinates: [  0.321388390000000,  0.554628300000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 59    coordinates: [  0.445371700000000,  0.766760080000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 60    coordinates: [  0.766760080000000,  0.321388390000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 60  - symbol: Bi # 61    coordinates: [  0.176117630000000,  0.153906520000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 61  - 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