# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e0173b6-9d7c-4b5e-8a7b-6015dfcc7ab7/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 Ba2In2S5 / Pbca (61) / materials id 22841](https://mdr.nims.go.jp/datasets/9a591fb6-bba1-45e3-aa99-5fa7d7356ddd)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.781929959999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.070034489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.650427260000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.762025440000000,  0.457163280000000,  0.855133170000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.262025440000000,  0.042836720000000,  0.144866830000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.737974560000000,  0.542836720000000,  0.355133170000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.237974560000000,  0.957163280000000,  0.644866830000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.237974560000000,  0.542836720000000,  0.144866830000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.737974560000000,  0.957163280000000,  0.855133170000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.262025440000000,  0.457163280000000,  0.644866830000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.762025440000000,  0.042836720000000,  0.355133170000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.242233730000000,  0.788837660000000,  0.987537440000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.742233730000000,  0.711162340000000,  0.012462560000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.257766270000000,  0.211162340000000,  0.487537440000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.757766270000000,  0.288837660000000,  0.512462560000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.757766270000000,  0.211162340000000,  0.012462560000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.257766270000000,  0.288837660000000,  0.987537440000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.742233730000000,  0.788837660000000,  0.512462560000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.242233730000000,  0.711162340000000,  0.487537440000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.431988100000000,  0.572857300000000,  0.892157060000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.000988910000000,  0.273807880000000,  0.718241660000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.931988100000000,  0.927142700000000,  0.107842940000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.568011900000000,  0.072857300000000,  0.607842940000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.568011900000000,  0.427142700000000,  0.107842940000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.068011900000000,  0.072857300000000,  0.892157060000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.931988100000000,  0.572857300000000,  0.607842940000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.431988100000000,  0.927142700000000,  0.392157060000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.907910990000000,  0.025327650000000,  0.623510090000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.407910990000000,  0.474672350000000,  0.376489910000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.592089010000000,  0.974672350000000,  0.123510090000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.092089010000000,  0.525327650000000,  0.876489910000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.092089010000000,  0.974672350000000,  0.376489910000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.592089010000000,  0.525327650000000,  0.623510090000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.407910990000000,  0.025327650000000,  0.876489910000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.907910990000000,  0.474672350000000,  0.123510090000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.000988910000000,  0.226192120000000,  0.218241660000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.500988910000000,  0.273807880000000,  0.781758340000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.499011090000000,  0.773807880000000,  0.718241660000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.999011090000000,  0.726192120000000,  0.281758340000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.999011090000000,  0.773807880000000,  0.781758340000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.499011090000000,  0.726192120000000,  0.218241660000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.500988910000000,  0.226192120000000,  0.281758340000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.068011900000000,  0.427142700000000,  0.392157060000000 ]    mass: 32.065000  - symbol: In # 41    coordinates: [  0.558160830000000,  0.449090750000000,  0.803244530000000 ]    mass: 114.818000  - symbol: In # 42    coordinates: [  0.058160830000000,  0.050909250000000,  0.196755470000000 ]    mass: 114.818000  - symbol: In # 43    coordinates: [  0.941839170000000,  0.550909250000000,  0.303244530000000 ]    mass: 114.818000  - symbol: In # 44    coordinates: [  0.441839170000000,  0.949090750000000,  0.696755470000000 ]    mass: 114.818000  - symbol: In # 45    coordinates: [  0.441839170000000,  0.550909250000000,  0.196755470000000 ]    mass: 114.818000  - symbol: In # 46    coordinates: [  0.941839170000000,  0.949090750000000,  0.803244530000000 ]    mass: 114.818000  - symbol: In # 47    coordinates: [  0.058160830000000,  0.449090750000000,  0.696755470000000 ]    mass: 114.818000  - symbol: In # 48    coordinates: [  0.558160830000000,  0.050909250000000,  0.303244530000000 ]    mass: 114.818000  - symbol: In # 49    coordinates: [  0.773323830000000,  0.027391130000000,  0.035089150000000 ]    mass: 114.818000  - symbol: In # 50    coordinates: [  0.273323830000000,  0.472608870000000,  0.964910850000000 ]    mass: 114.818000  - symbol: In # 51    coordinates: [  0.726676170000000,  0.972608870000000,  0.535089150000000 ]    mass: 114.818000  - symbol: In # 52    coordinates: [  0.226676170000000,  0.527391130000000,  0.464910850000000 ]    mass: 114.818000  - symbol: In # 53    coordinates: [  0.226676170000000,  0.972608870000000,  0.964910850000000 ]    mass: 114.818000  - symbol: In # 54    coordinates: [  0.726676170000000,  0.527391130000000,  0.035089150000000 ]    mass: 114.818000  - symbol: In # 55    coordinates: [  0.273323830000000,  0.027391130000000,  0.464910850000000 ]    mass: 114.818000  - symbol: In # 56    coordinates: [  0.773323830000000,  0.472608870000000,  0.535089150000000 ]    mass: 114.818000  - symbol: Ba # 57    coordinates: [  0.751257610000000,  0.691315480000000,  0.754669140000000 ]    mass: 137.327000  - symbol: Ba # 58    coordinates: [  0.251257610000000,  0.808684520000000,  0.245330860000000 ]    mass: 137.327000  - symbol: Ba # 59    coordinates: [  0.748742390000000,  0.308684520000000,  0.254669140000000 ]    mass: 137.327000  - symbol: Ba # 60    coordinates: [  0.248742390000000,  0.191315480000000,  0.745330860000000 ]    mass: 137.327000  - symbol: Ba # 61    coordinates: [  0.248742390000000,  0.308684520000000,  0.245330860000000 ]    mass: 137.327000  - symbol: Ba # 62    coordinates: [  0.748742390000000,  0.191315480000000,  0.754669140000000 ]    mass: 137.327000  - symbol: Ba # 63    coordinates: [  0.251257610000000,  0.691315480000000,  0.745330860000000 ]    mass: 137.327000  - symbol: Ba # 64    coordinates: [  0.751257610000000,  0.808684520000000,  0.254669140000000 ]    mass: 137.327000  - symbol: Ba # 65    coordinates: [  0.505830940000000,  0.807633520000000,  0.971662080000000 ]    mass: 137.327000  - symbol: Ba # 66    coordinates: [  0.005830940000000,  0.692366480000000,  0.028337920000000 ]    mass: 137.327000  - symbol: Ba # 67    coordinates: [  0.994169060000000,  0.192366480000000,  0.471662080000000 ]    mass: 137.327000  - symbol: Ba # 68    coordinates: [  0.494169060000000,  0.307633520000000,  0.528337920000000 ]    mass: 137.327000  - symbol: Ba # 69    coordinates: [  0.494169060000000,  0.192366480000000,  0.028337920000000 ]    mass: 137.327000  - symbol: Ba # 70    coordinates: [  0.994169060000000,  0.307633520000000,  0.971662080000000 ]    mass: 137.327000  - symbol: Ba # 71    coordinates: [  0.005830940000000,  0.807633520000000,  0.528337920000000 ]    mass: 137.327000  - symbol: Ba # 72    coordinates: [  0.505830940000000,  0.692366480000000,  0.471662080000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.084875737964411,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.076510892206529,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.079048713489856 ] # c*unit_cell:  lattice:  - [    11.781929959999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.070034489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.650427260000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.762025440000000,  0.457163280000000,  0.855133170000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.262025440000000,  0.042836720000000,  0.144866830000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.737974560000000,  0.542836720000000,  0.355133170000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.237974560000000,  0.957163280000000,  0.644866830000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.237974560000000,  0.542836720000000,  0.144866830000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.737974560000000,  0.957163280000000,  0.855133170000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.262025440000000,  0.457163280000000,  0.644866830000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.762025440000000,  0.042836720000000,  0.355133170000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.242233730000000,  0.788837660000000,  0.987537440000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.742233730000000,  0.711162340000000,  0.012462560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.257766270000000,  0.211162340000000,  0.487537440000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.757766270000000,  0.288837660000000,  0.512462560000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.757766270000000,  0.211162340000000,  0.012462560000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.257766270000000,  0.288837660000000,  0.987537440000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.742233730000000,  0.788837660000000,  0.512462560000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.242233730000000,  0.711162340000000,  0.487537440000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.431988100000000,  0.572857300000000,  0.892157060000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.000988910000000,  0.273807880000000,  0.718241660000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.931988100000000,  0.927142700000000,  0.107842940000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.568011900000000,  0.072857300000000,  0.607842940000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.568011900000000,  0.427142700000000,  0.107842940000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.068011900000000,  0.072857300000000,  0.892157060000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.931988100000000,  0.572857300000000,  0.607842940000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.431988100000000,  0.927142700000000,  0.392157060000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.907910990000000,  0.025327650000000,  0.623510090000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.407910990000000,  0.474672350000000,  0.376489910000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.592089010000000,  0.974672350000000,  0.123510090000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.092089010000000,  0.525327650000000,  0.876489910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.092089010000000,  0.974672350000000,  0.376489910000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.592089010000000,  0.525327650000000,  0.623510090000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.407910990000000,  0.025327650000000,  0.876489910000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.907910990000000,  0.474672350000000,  0.123510090000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.000988910000000,  0.226192120000000,  0.218241660000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.500988910000000,  0.273807880000000,  0.781758340000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.499011090000000,  0.773807880000000,  0.718241660000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.999011090000000,  0.726192120000000,  0.281758340000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.999011090000000,  0.773807880000000,  0.781758340000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.499011090000000,  0.726192120000000,  0.218241660000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.500988910000000,  0.226192120000000,  0.281758340000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.068011900000000,  0.427142700000000,  0.392157060000000 ]    mass: 32.065000    reduced_to: 40  - symbol: In # 41    coordinates: [  0.558160830000000,  0.449090750000000,  0.803244530000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.058160830000000,  0.050909250000000,  0.196755470000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.941839170000000,  0.550909250000000,  0.303244530000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.441839170000000,  0.949090750000000,  0.696755470000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.441839170000000,  0.550909250000000,  0.196755470000000 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 46    coordinates: [  0.941839170000000,  0.949090750000000,  0.803244530000000 ]    mass: 114.818000    reduced_to: 46  - symbol: In # 47    coordinates: [  0.058160830000000,  0.449090750000000,  0.696755470000000 ]    mass: 114.818000    reduced_to: 47  - symbol: In # 48    coordinates: [  0.558160830000000,  0.050909250000000,  0.303244530000000 ]    mass: 114.818000    reduced_to: 48  - symbol: In # 49    coordinates: [  0.773323830000000,  0.027391130000000,  0.035089150000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 50    coordinates: [  0.273323830000000,  0.472608870000000,  0.964910850000000 ]    mass: 114.818000    reduced_to: 50  - symbol: In # 51    coordinates: [  0.726676170000000,  0.972608870000000,  0.535089150000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 52    coordinates: [  0.226676170000000,  0.527391130000000,  0.464910850000000 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 53    coordinates: [  0.226676170000000,  0.972608870000000,  0.964910850000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 54    coordinates: [  0.726676170000000,  0.527391130000000,  0.035089150000000 ]    mass: 114.818000    reduced_to: 54  - symbol: In # 55    coordinates: [  0.273323830000000,  0.027391130000000,  0.464910850000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 56    coordinates: [  0.773323830000000,  0.472608870000000,  0.535089150000000 ]    mass: 114.818000    reduced_to: 56  - symbol: Ba # 57    coordinates: [  0.751257610000000,  0.691315480000000,  0.754669140000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 58    coordinates: [  0.251257610000000,  0.808684520000000,  0.245330860000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 59    coordinates: [  0.748742390000000,  0.308684520000000,  0.254669140000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 60    coordinates: [  0.248742390000000,  0.191315480000000,  0.745330860000000 ]    mass: 137.327000    reduced_to: 60  - symbol: Ba # 61    coordinates: [  0.248742390000000,  0.308684520000000,  0.245330860000000 ]    mass: 137.327000    reduced_to: 61  - symbol: Ba # 62    coordinates: [  0.748742390000000,  0.191315480000000,  0.754669140000000 ]    mass: 137.327000    reduced_to: 62  - symbol: Ba # 63    coordinates: [  0.251257610000000,  0.691315480000000,  0.745330860000000 ]    mass: 137.327000    reduced_to: 63  - symbol: Ba # 64    coordinates: [  0.751257610000000,  0.808684520000000,  0.254669140000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 65    coordinates: [  0.505830940000000,  0.807633520000000,  0.971662080000000 ]    mass: 137.327000    reduced_to: 65  - symbol: Ba # 66    coordinates: [  0.005830940000000,  0.692366480000000,  0.028337920000000 ]    mass: 137.327000    reduced_to: 66  - symbol: Ba # 67    coordinates: [  0.994169060000000,  0.192366480000000,  0.471662080000000 ]    mass: 137.327000    reduced_to: 67  - symbol: Ba # 68    coordinates: [  0.494169060000000,  0.307633520000000,  0.528337920000000 ]    mass: 137.327000    reduced_to: 68  - symbol: Ba # 69    coordinates: [  0.494169060000000,  0.192366480000000,  0.028337920000000 ]    mass: 137.327000    reduced_to: 69  - symbol: Ba # 70    coordinates: [  0.994169060000000,  0.307633520000000,  0.971662080000000 ]    mass: 137.327000    reduced_to: 70  - symbol: Ba # 71    coordinates: [  0.005830940000000,  0.807633520000000,  0.528337920000000 ]    mass: 137.327000    reduced_to: 71  - symbol: Ba # 72    coordinates: [  0.505830940000000,  0.692366480000000,  0.471662080000000 ]    mass: 137.327000    reduced_to: 72supercell:  lattice:  - [    23.563859919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.070034489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.650427260000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.381012720000000,  0.457163280000000,  0.855133170000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.881012720000000,  0.457163280000000,  0.855133170000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.131012720000000,  0.042836720000000,  0.144866830000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.631012720000000,  0.042836720000000,  0.144866830000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.368987280000000,  0.542836720000000,  0.355133170000000 ]    mass: 32.065000    reduced_to: 5  - 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