# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36596cfc-e564-4074-80e6-74e2df34f19b/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 Ba3Zr2S7 / P4_2/mnm (136) / materials id 8570](https://mdr.nims.go.jp/datasets/a558305c-edba-4c77-abab-253f861bedd2)

## 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: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.059833100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.059833100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.146380560000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.404691060000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.904691060000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.095308940000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.595308940000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.595308940000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.095308940000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.904691060000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.404691060000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.611533790000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.111533790000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.888466210000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.388466210000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.784879410000000,  0.784879410000000,  0.698326730000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.215120590000000,  0.215120590000000,  0.698326730000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.784879410000000,  0.784879410000000,  0.301673270000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.284879410000000,  0.715120590000000,  0.198326730000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.715120590000000,  0.284879410000000,  0.198326730000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.715120590000000,  0.284879410000000,  0.801673270000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.284879410000000,  0.715120590000000,  0.801673270000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.215120590000000,  0.215120590000000,  0.301673270000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.418185390000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.918185390000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.081814610000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.581814610000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.293121310000000,  0.293121310000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.206878690000000,  0.793121310000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.793121310000000,  0.206878690000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.706878690000000,  0.706878690000000,  0.500000000000000 ]    mass: 32.065000  - symbol: Zr # 29    coordinates: [  0.749320720000000,  0.749320720000000,  0.599857640000000 ]    mass: 91.224000  - symbol: Zr # 30    coordinates: [  0.250679280000000,  0.250679280000000,  0.599857640000000 ]    mass: 91.224000  - symbol: Zr # 31    coordinates: [  0.749320720000000,  0.749320720000000,  0.400142360000000 ]    mass: 91.224000  - symbol: Zr # 32    coordinates: [  0.249320720000000,  0.750679280000000,  0.099857640000000 ]    mass: 91.224000  - symbol: Zr # 33    coordinates: [  0.750679280000000,  0.249320720000000,  0.099857640000000 ]    mass: 91.224000  - symbol: Zr # 34    coordinates: [  0.750679280000000,  0.249320720000000,  0.900142360000000 ]    mass: 91.224000  - symbol: Zr # 35    coordinates: [  0.249320720000000,  0.750679280000000,  0.900142360000000 ]    mass: 91.224000  - symbol: Zr # 36    coordinates: [  0.250679280000000,  0.250679280000000,  0.400142360000000 ]    mass: 91.224000  - symbol: Ba # 37    coordinates: [  0.254649080000000,  0.745350920000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 38    coordinates: [  0.754649080000000,  0.754649080000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 39    coordinates: [  0.245350920000000,  0.245350920000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 40    coordinates: [  0.745350920000000,  0.254649080000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 41    coordinates: [  0.763984000000000,  0.236016000000000,  0.680702800000000 ]    mass: 137.327000  - symbol: Ba # 42    coordinates: [  0.236016000000000,  0.763984000000000,  0.680702800000000 ]    mass: 137.327000  - symbol: Ba # 43    coordinates: [  0.236016000000000,  0.763984000000000,  0.319297200000000 ]    mass: 137.327000  - symbol: Ba # 44    coordinates: [  0.736016000000000,  0.736016000000000,  0.180702800000000 ]    mass: 137.327000  - symbol: Ba # 45    coordinates: [  0.263984000000000,  0.263984000000000,  0.180702800000000 ]    mass: 137.327000  - symbol: Ba # 46    coordinates: [  0.736016000000000,  0.736016000000000,  0.819297200000000 ]    mass: 137.327000  - symbol: Ba # 47    coordinates: [  0.263984000000000,  0.263984000000000,  0.819297200000000 ]    mass: 137.327000  - symbol: Ba # 48    coordinates: [  0.763984000000000,  0.236016000000000,  0.319297200000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.141646408043272,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.141646408043272,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.039767154466384 ] # c*unit_cell:  lattice:  - [     7.059833100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.059833100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.146380560000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.404691060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.904691060000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.095308940000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.595308940000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.595308940000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.095308940000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.904691060000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.404691060000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.611533790000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.111533790000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.888466210000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.388466210000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.784879410000000,  0.784879410000000,  0.698326730000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.215120590000000,  0.215120590000000,  0.698326730000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.784879410000000,  0.784879410000000,  0.301673270000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.284879410000000,  0.715120590000000,  0.198326730000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.715120590000000,  0.284879410000000,  0.198326730000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.715120590000000,  0.284879410000000,  0.801673270000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.284879410000000,  0.715120590000000,  0.801673270000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.215120590000000,  0.215120590000000,  0.301673270000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.418185390000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.918185390000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.081814610000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.581814610000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.293121310000000,  0.293121310000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.206878690000000,  0.793121310000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.793121310000000,  0.206878690000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.706878690000000,  0.706878690000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 28  - symbol: Zr # 29    coordinates: [  0.749320720000000,  0.749320720000000,  0.599857640000000 ]    mass: 91.224000    reduced_to: 29  - symbol: Zr # 30    coordinates: [  0.250679280000000,  0.250679280000000,  0.599857640000000 ]    mass: 91.224000    reduced_to: 30  - symbol: Zr # 31    coordinates: [  0.749320720000000,  0.749320720000000,  0.400142360000000 ]    mass: 91.224000    reduced_to: 31  - symbol: Zr # 32    coordinates: [  0.249320720000000,  0.750679280000000,  0.099857640000000 ]    mass: 91.224000    reduced_to: 32  - symbol: Zr # 33    coordinates: [  0.750679280000000,  0.249320720000000,  0.099857640000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 34    coordinates: [  0.750679280000000,  0.249320720000000,  0.900142360000000 ]    mass: 91.224000    reduced_to: 34  - symbol: Zr # 35    coordinates: [  0.249320720000000,  0.750679280000000,  0.900142360000000 ]    mass: 91.224000    reduced_to: 35  - symbol: Zr # 36    coordinates: [  0.250679280000000,  0.250679280000000,  0.400142360000000 ]    mass: 91.224000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.254649080000000,  0.745350920000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.754649080000000,  0.754649080000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.245350920000000,  0.245350920000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.745350920000000,  0.254649080000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.763984000000000,  0.236016000000000,  0.680702800000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.236016000000000,  0.763984000000000,  0.680702800000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 43    coordinates: [  0.236016000000000,  0.763984000000000,  0.319297200000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 44    coordinates: [  0.736016000000000,  0.736016000000000,  0.180702800000000 ]    mass: 137.327000    reduced_to: 44  - symbol: Ba # 45    coordinates: [  0.263984000000000,  0.263984000000000,  0.180702800000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 46    coordinates: [  0.736016000000000,  0.736016000000000,  0.819297200000000 ]    mass: 137.327000    reduced_to: 46  - symbol: Ba # 47    coordinates: [  0.263984000000000,  0.263984000000000,  0.819297200000000 ]    mass: 137.327000    reduced_to: 47  - symbol: Ba # 48    coordinates: [  0.763984000000000,  0.236016000000000,  0.319297200000000 ]    mass: 137.327000    reduced_to: 48supercell:  lattice:  - [     7.059833100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.059833100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.146380560000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.404691060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.904691060000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.095308940000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.595308940000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.595308940000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.095308940000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.904691060000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.404691060000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.611533790000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.111533790000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.888466210000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.388466210000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.784879410000000,  0.784879410000000,  0.698326730000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.215120590000000,  0.215120590000000,  0.698326730000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.784879410000000,  0.784879410000000,  0.301673270000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.284879410000000,  0.715120590000000,  0.198326730000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.715120590000000,  0.284879410000000,  0.198326730000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.715120590000000,  0.284879410000000,  0.801673270000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.284879410000000,  0.715120590000000,  0.801673270000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.215120590000000,  0.215120590000000,  0.301673270000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.418185390000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.918185390000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.081814610000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.581814610000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.293121310000000,  0.293121310000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.206878690000000,  0.793121310000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.793121310000000,  0.206878690000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.706878690000000,  0.706878690000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 28  - symbol: Zr # 29    coordinates: [  0.749320720000000,  0.749320720000000,  0.599857640000000 ]    mass: 91.224000    reduced_to: 29  - symbol: Zr # 30    coordinates: [  0.250679280000000,  0.250679280000000,  0.599857640000000 ]    mass: 91.224000    reduced_to: 30  - symbol: Zr # 31    coordinates: [  0.749320720000000,  0.749320720000000,  0.400142360000000 ]    mass: 91.224000    reduced_to: 31  - symbol: Zr # 32    coordinates: [  0.249320720000000,  0.750679280000000,  0.099857640000000 ]    mass: 91.224000    reduced_to: 32  - symbol: Zr # 33    coordinates: [  0.750679280000000,  0.249320720000000,  0.099857640000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 34    coordinates: [  0.750679280000000,  0.249320720000000,  0.900142360000000 ]    mass: 91.224000    reduced_to: 34  - symbol: Zr # 35    coordinates: [  0.249320720000000,  0.750679280000000,  0.900142360000000 ]    mass: 91.224000    reduced_to: 35  - symbol: Zr # 36    coordinates: [  0.250679280000000,  0.250679280000000,  0.400142360000000 ]    mass: 91.224000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.254649080000000,  0.745350920000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.754649080000000,  0.754649080000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.245350920000000,  0.245350920000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.745350920000000,  0.254649080000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.763984000000000,  0.236016000000000,  0.680702800000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.236016000000000,  0.763984000000000,  0.680702800000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 43    coordinates: [  0.236016000000000,  0.763984000000000,  0.319297200000000 ]    mass: 137.327000    reduced_to: 43  - 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