# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ca03990-609b-44b2-bef9-54e22952535e/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 Ba10P6SO24 / P-3 (147) / materials id 16990](https://mdr.nims.go.jp/datasets/acaf33d2-908e-472e-9d27-d4f92c7a2b6a)

## 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: "P-3"  number: 147  Hall_symbol: "-P 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.233168140000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -5.116584100000000,     8.862183569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.653150800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.335721980000000,  0.477680590000000,  0.736675640000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.721404090000000,  0.096919890000000,  0.579871090000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.375515800000000,  0.278595910000000,  0.579871090000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.903080110000000,  0.624484200000000,  0.579871090000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.278595910000000,  0.903080110000000,  0.420128910000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.624484200000000,  0.721404090000000,  0.420128910000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.096919890000000,  0.375515800000000,  0.420128910000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.746480940000000,  0.064103970000000,  0.902009120000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.317623020000000,  0.253519060000000,  0.902009120000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.935896030000000,  0.682376980000000,  0.902009120000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.064103970000000,  0.317623020000000,  0.097990880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.539997840000000,  0.112827280000000,  0.785764990000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.572829430000000,  0.460002160000000,  0.785764990000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.887172720000000,  0.427170570000000,  0.785764990000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.460002160000000,  0.887172720000000,  0.214235010000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.427170570000000,  0.539997840000000,  0.214235010000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.858041390000000,  0.335721980000000,  0.263324360000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.664278020000000,  0.522319410000000,  0.263324360000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.477680590000000,  0.141958610000000,  0.263324360000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.141958610000000,  0.664278020000000,  0.736675640000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.682376980000000,  0.746480940000000,  0.097990880000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.522319410000000,  0.858041390000000,  0.736675640000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.112827280000000,  0.572829430000000,  0.214235010000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.253519060000000,  0.935896030000000,  0.097990880000000 ]    mass: 15.999400  - symbol: P  # 25    coordinates: [  0.399482590000000,  0.368514050000000,  0.751989610000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.969031460000000,  0.600517410000000,  0.751989610000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.368514050000000,  0.969031460000000,  0.248010390000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.631485950000000,  0.030968540000000,  0.751989610000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.030968540000000,  0.399482590000000,  0.248010390000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.600517410000000,  0.631485950000000,  0.248010390000000 ]    mass: 30.973762  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: Ba # 32    coordinates: [  0.242753210000000,  0.983886130000000,  0.739562640000000 ]    mass: 137.327000  - symbol: Ba # 33    coordinates: [  0.016113870000000,  0.258867070000000,  0.739562640000000 ]    mass: 137.327000  - symbol: Ba # 34    coordinates: [  0.741132930000000,  0.757246790000000,  0.739562640000000 ]    mass: 137.327000  - symbol: Ba # 35    coordinates: [  0.983886130000000,  0.741132930000000,  0.260437360000000 ]    mass: 137.327000  - symbol: Ba # 36    coordinates: [  0.757246790000000,  0.016113870000000,  0.260437360000000 ]    mass: 137.327000  - symbol: Ba # 37    coordinates: [  0.258867070000000,  0.242753210000000,  0.260437360000000 ]    mass: 137.327000  - symbol: Ba # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.480157290000000 ]    mass: 137.327000  - symbol: Ba # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.519842710000000 ]    mass: 137.327000  - symbol: Ba # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.980436420000000 ]    mass: 137.327000  - symbol: Ba # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.019563580000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.097721447026611,     0.056419504080003,     0.000000000000000 ] # a*  - [    -0.000000000330804,     0.112839007498399,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.130665137292212 ] # c*unit_cell:  lattice:  - [    10.233168140000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -5.116584100000000,     8.862183569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.653150800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.335721980000000,  0.477680590000000,  0.736675640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.721404090000000,  0.096919890000000,  0.579871090000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.375515800000000,  0.278595910000000,  0.579871090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.903080110000000,  0.624484200000000,  0.579871090000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.278595910000000,  0.903080110000000,  0.420128910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.624484200000000,  0.721404090000000,  0.420128910000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.096919890000000,  0.375515800000000,  0.420128910000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.746480940000000,  0.064103970000000,  0.902009120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.317623020000000,  0.253519060000000,  0.902009120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.935896030000000,  0.682376980000000,  0.902009120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.064103970000000,  0.317623020000000,  0.097990880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.539997840000000,  0.112827280000000,  0.785764990000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.572829430000000,  0.460002160000000,  0.785764990000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.887172720000000,  0.427170570000000,  0.785764990000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.460002160000000,  0.887172720000000,  0.214235010000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.427170570000000,  0.539997840000000,  0.214235010000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.858041390000000,  0.335721980000000,  0.263324360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.664278020000000,  0.522319410000000,  0.263324360000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.477680590000000,  0.141958610000000,  0.263324360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.141958610000000,  0.664278020000000,  0.736675640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.682376980000000,  0.746480940000000,  0.097990880000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.522319410000000,  0.858041390000000,  0.736675640000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.112827280000000,  0.572829430000000,  0.214235010000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.253519060000000,  0.935896030000000,  0.097990880000000 ]    mass: 15.999400    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.399482590000000,  0.368514050000000,  0.751989610000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.969031460000000,  0.600517410000000,  0.751989610000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.368514050000000,  0.969031460000000,  0.248010390000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.631485950000000,  0.030968540000000,  0.751989610000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.030968540000000,  0.399482590000000,  0.248010390000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.600517410000000,  0.631485950000000,  0.248010390000000 ]    mass: 30.973762    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 31  - symbol: Ba # 32    coordinates: [  0.242753210000000,  0.983886130000000,  0.739562640000000 ]    mass: 137.327000    reduced_to: 32  - symbol: Ba # 33    coordinates: [  0.016113870000000,  0.258867070000000,  0.739562640000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.741132930000000,  0.757246790000000,  0.739562640000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 35    coordinates: [  0.983886130000000,  0.741132930000000,  0.260437360000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 36    coordinates: [  0.757246790000000,  0.016113870000000,  0.260437360000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.258867070000000,  0.242753210000000,  0.260437360000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.480157290000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.519842710000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.980436420000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.019563580000000 ]    mass: 137.327000    reduced_to: 41supercell:  lattice:  - [    10.233168140000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -5.116584100000000,     8.862183569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.306301599999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.335721980000000,  0.477680590000000,  0.368337820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.335721980000000,  0.477680590000000,  0.868337820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.721404090000000,  0.096919890000000,  0.289935545000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.721404090000000,  0.096919890000000,  0.789935545000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.375515800000000,  0.278595910000000,  0.289935545000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.375515800000000,  0.278595910000000,  0.789935545000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.903080110000000,  0.624484200000000,  0.289935545000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.903080110000000,  0.624484200000000,  0.789935545000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.278595910000000,  0.903080110000000,  0.210064455000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.278595910000000,  0.903080110000000,  0.710064455000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.624484200000000,  0.721404090000000,  0.210064455000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.624484200000000,  0.721404090000000,  0.710064455000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.096919890000000,  0.375515800000000,  0.210064455000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.096919890000000,  0.375515800000000,  0.710064455000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.746480940000000,  0.064103970000000,  0.451004560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.746480940000000,  0.064103970000000,  0.951004560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.317623020000000,  0.253519060000000,  0.451004560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.317623020000000,  0.253519060000000,  0.951004560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.935896030000000,  0.682376980000000,  0.451004560000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.935896030000000,  0.682376980000000,  0.951004560000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.064103970000000,  0.317623020000000,  0.048995440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.064103970000000,  0.317623020000000,  0.548995440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.539997840000000,  0.112827280000000,  0.392882495000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.539997840000000,  0.112827280000000,  0.892882495000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.572829430000000,  0.460002160000000,  0.392882495000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.572829430000000,  0.460002160000000,  0.892882495000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.887172720000000,  0.427170570000000,  0.392882495000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.887172720000000,  0.427170570000000,  0.892882495000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.460002160000000,  0.887172720000000,  0.107117505000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.460002160000000,  0.887172720000000,  0.607117505000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.427170570000000,  0.539997840000000,  0.107117505000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.427170570000000,  0.539997840000000,  0.607117505000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.858041390000000,  0.335721980000000,  0.131662180000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.858041390000000,  0.335721980000000,  0.631662180000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.664278020000000,  0.522319410000000,  0.131662180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.664278020000000,  0.522319410000000,  0.631662180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.477680590000000,  0.141958610000000,  0.131662180000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.477680590000000,  0.141958610000000,  0.631662180000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.141958610000000,  0.664278020000000,  0.368337820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.141958610000000,  0.664278020000000,  0.868337820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.682376980000000,  0.746480940000000,  0.048995440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.682376980000000,  0.746480940000000,  0.548995440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.522319410000000,  0.858041390000000,  0.368337820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.522319410000000,  0.858041390000000,  0.868337820000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.112827280000000,  0.572829430000000,  0.107117505000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.112827280000000,  0.572829430000000,  0.607117505000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.253519060000000,  0.935896030000000,  0.048995440000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.253519060000000,  0.935896030000000,  0.548995440000000 ]    mass: 15.999400    reduced_to: 47  - 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