# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00a30316-0e4f-4cb1-afad-549d9c0177ae/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 NaSb(PS3)2 / P2_1/c (14) / materials id 554384](https://mdr.nims.go.jp/datasets/3ade3040-8b37-48d4-bc97-df5295b2fd4f)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.147158190000001,     0.000000000000000,     0.031377280000000 ] # a  - [     0.000000000000000,     7.183522940000000,     0.000000000000000 ] # b  - [    -3.751866540000000,     0.000000000000000,    10.893729300000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.593633050000000,  0.890885780000000,  0.879264180000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.406366950000000,  0.109114220000000,  0.120735820000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.406366950000000,  0.390885780000000,  0.620735820000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.593633050000000,  0.609114220000000,  0.379264180000000 ]    mass: 22.989769  - symbol: Sb # 5    coordinates: [  0.128601480000000,  0.852668590000000,  0.325254630000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.871398520000000,  0.147331410000000,  0.674745370000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.128601480000000,  0.647331410000000,  0.825254630000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.871398520000000,  0.352668590000000,  0.174745370000000 ]    mass: 121.760000  - symbol: P  # 9    coordinates: [  0.757594190000000,  0.101169790000000,  0.335200170000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.242405810000000,  0.898830210000000,  0.664799830000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.246899680000000,  0.124362190000000,  0.799272550000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.242405810000000,  0.601169790000000,  0.164799830000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.753100320000000,  0.624362190000000,  0.700727450000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.246899680000000,  0.375637810000000,  0.299272550000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.753100320000000,  0.875637810000000,  0.200727450000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.757594190000000,  0.398830210000000,  0.835200170000000 ]    mass: 30.973762  - symbol: S  # 17    coordinates: [  0.823861630000000,  0.493134530000000,  0.578092820000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.657204780000000,  0.190498360000000,  0.722438320000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.342795220000000,  0.690498360000000,  0.777561680000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.877050470000000,  0.687275850000000,  0.308135660000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.657204780000000,  0.309501640000000,  0.222438320000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.575495690000000,  0.782055550000000,  0.131753350000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.176138370000000,  0.993134530000000,  0.921907180000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.314576860000000,  0.500210770000000,  0.039898170000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.122949530000000,  0.312724150000000,  0.691864340000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.685423140000000,  0.499789230000000,  0.960101830000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.685423140000000,  0.000210770000000,  0.460101830000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.941295940000000,  0.192316390000000,  0.394562020000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.314576860000000,  0.999789230000000,  0.539898170000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.424504310000000,  0.282055550000000,  0.368246650000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.823861630000000,  0.006865470000000,  0.078092820000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.176138370000000,  0.506865470000000,  0.421907180000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.424504310000000,  0.217944450000000,  0.868246650000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.941295940000000,  0.307683610000000,  0.894562020000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.877050470000000,  0.812724150000000,  0.808135660000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.122949530000000,  0.187275850000000,  0.191864340000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.058704060000000,  0.692316390000000,  0.105437980000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.342795220000000,  0.809501640000000,  0.277561680000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.575495690000000,  0.717944450000000,  0.631753350000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.058704060000000,  0.807683610000000,  0.605437980000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.089622079426568,     0.000000000000000,     0.030866388523695 ] # a*  - [     0.000000000000000,     0.139207462459917,     0.000000000000000 ] # b*  - [    -0.000258139063576,     0.000000000000000,     0.091707024212976 ] # c*unit_cell:  lattice:  - [    11.147158190000001,     0.000000000000000,     0.031377280000000 ] # a  - [     0.000000000000000,     7.183522940000000,     0.000000000000000 ] # b  - [    -3.751866540000000,     0.000000000000000,    10.893729300000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.593633050000000,  0.890885780000000,  0.879264180000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.406366950000000,  0.109114220000000,  0.120735820000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.406366950000000,  0.390885780000000,  0.620735820000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.593633050000000,  0.609114220000000,  0.379264180000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.128601480000000,  0.852668590000000,  0.325254630000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.871398520000000,  0.147331410000000,  0.674745370000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.128601480000000,  0.647331410000000,  0.825254630000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.871398520000000,  0.352668590000000,  0.174745370000000 ]    mass: 121.760000    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.757594190000000,  0.101169790000000,  0.335200170000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.242405810000000,  0.898830210000000,  0.664799830000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.246899680000000,  0.124362190000000,  0.799272550000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.242405810000000,  0.601169790000000,  0.164799830000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.753100320000000,  0.624362190000000,  0.700727450000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.246899680000000,  0.375637810000000,  0.299272550000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.753100320000000,  0.875637810000000,  0.200727450000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.757594190000000,  0.398830210000000,  0.835200170000000 ]    mass: 30.973762    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.823861630000000,  0.493134530000000,  0.578092820000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.657204780000000,  0.190498360000000,  0.722438320000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.342795220000000,  0.690498360000000,  0.777561680000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.877050470000000,  0.687275850000000,  0.308135660000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.657204780000000,  0.309501640000000,  0.222438320000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.575495690000000,  0.782055550000000,  0.131753350000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.176138370000000,  0.993134530000000,  0.921907180000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.314576860000000,  0.500210770000000,  0.039898170000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.122949530000000,  0.312724150000000,  0.691864340000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.685423140000000,  0.499789230000000,  0.960101830000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.685423140000000,  0.000210770000000,  0.460101830000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.941295940000000,  0.192316390000000,  0.394562020000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.314576860000000,  0.999789230000000,  0.539898170000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.424504310000000,  0.282055550000000,  0.368246650000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.823861630000000,  0.006865470000000,  0.078092820000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.176138370000000,  0.506865470000000,  0.421907180000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.424504310000000,  0.217944450000000,  0.868246650000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.941295940000000,  0.307683610000000,  0.894562020000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.877050470000000,  0.812724150000000,  0.808135660000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.122949530000000,  0.187275850000000,  0.191864340000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.058704060000000,  0.692316390000000,  0.105437980000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.342795220000000,  0.809501640000000,  0.277561680000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.575495690000000,  0.717944450000000,  0.631753350000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.058704060000000,  0.807683610000000,  0.605437980000000 ]    mass: 32.065000    reduced_to: 40supercell:  lattice:  - [    11.147158190000001,     0.000000000000000,     0.031377280000000 ] # a  - [     0.000000000000000,    14.367045879999999,     0.000000000000000 ] # b  - [    -3.751866540000000,     0.000000000000000,    10.893729300000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.593633050000000,  0.445442890000000,  0.879264180000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.593633050000000,  0.945442890000000,  0.879264180000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.406366950000000,  0.054557110000000,  0.120735820000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.406366950000000,  0.554557110000000,  0.120735820000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.406366950000000,  0.195442890000000,  0.620735820000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.406366950000000,  0.695442890000000,  0.620735820000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.593633050000000,  0.304557110000000,  0.379264180000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.593633050000000,  0.804557110000000,  0.379264180000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Sb # 9    coordinates: [  0.128601480000000,  0.426334295000000,  0.325254630000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.128601480000000,  0.926334295000000,  0.325254630000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 11    coordinates: [  0.871398520000000,  0.073665705000000,  0.674745370000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.871398520000000,  0.573665705000000,  0.674745370000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 13    coordinates: [  0.128601480000000,  0.323665705000000,  0.825254630000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.128601480000000,  0.823665705000000,  0.825254630000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 15    coordinates: [  0.871398520000000,  0.176334295000000,  0.174745370000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.871398520000000,  0.676334295000000,  0.174745370000000 ]    mass: 121.760000    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.757594190000000,  0.050584895000000,  0.335200170000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.757594190000000,  0.550584895000000,  0.335200170000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.242405810000000,  0.449415105000000,  0.664799830000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.242405810000000,  0.949415105000000,  0.664799830000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.246899680000000,  0.062181095000000,  0.799272550000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.246899680000000,  0.562181095000000,  0.799272550000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.242405810000000,  0.300584895000000,  0.164799830000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.242405810000000,  0.800584895000000,  0.164799830000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.753100320000000,  0.312181095000000,  0.700727450000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.753100320000000,  0.812181095000000,  0.700727450000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.246899680000000,  0.187818905000000,  0.299272550000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.246899680000000,  0.687818905000000,  0.299272550000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.753100320000000,  0.437818905000000,  0.200727450000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.753100320000000,  0.937818905000000,  0.200727450000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.757594190000000,  0.199415105000000,  0.835200170000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.757594190000000,  0.699415105000000,  0.835200170000000 ]    mass: 30.973762    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.823861630000000,  0.246567265000000,  0.578092820000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.823861630000000,  0.746567265000000,  0.578092820000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.657204780000000,  0.095249180000000,  0.722438320000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.657204780000000,  0.595249180000000,  0.722438320000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.342795220000000,  0.345249180000000,  0.777561680000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.342795220000000,  0.845249180000000,  0.777561680000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.877050470000000,  0.343637925000000,  0.308135660000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.877050470000000,  0.843637925000000,  0.308135660000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.657204780000000,  0.154750820000000,  0.222438320000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.657204780000000,  0.654750820000000,  0.222438320000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.575495690000000,  0.391027775000000,  0.131753350000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.575495690000000,  0.891027775000000,  0.131753350000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.176138370000000,  0.496567265000000,  0.921907180000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.176138370000000,  0.996567265000000,  0.921907180000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.314576860000000,  0.250105385000000,  0.039898170000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.314576860000000,  0.750105385000000,  0.039898170000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 49    coordinates: [  0.122949530000000,  0.156362075000000,  0.691864340000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.122949530000000,  0.656362075000000,  0.691864340000000 ]    mass: 32.065000    reduced_to: 49  - 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