# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/787e162a-a433-4a2b-a501-3f5f0c7fe2cd/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 Ba3(TaS4)2 / P2/m (10) / materials id 29354](https://mdr.nims.go.jp/datasets/2b110b2c-35ca-4241-8e62-e38644799bff)

## 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/m"  number: 10  Hall_symbol: "-P 2y"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.829740780000000,     0.000000000000000,     0.024431390000000 ] # a  - [     0.000000000000000,     6.815554570000000,     0.000000000000000 ] # b  - [    -4.054634680000000,     0.000000000000000,    11.849748330000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.312012000000000,  0.246326010000000,  0.802755350000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.687988000000000,  0.246326010000000,  0.197244650000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.687988000000000,  0.753673990000000,  0.197244650000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.312012000000000,  0.753673990000000,  0.802755350000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.386504490000000,  0.259100920000000,  0.155079920000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.613495510000000,  0.259100920000000,  0.844920080000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.613495510000000,  0.740899080000000,  0.844920080000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.386504490000000,  0.740899080000000,  0.155079920000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.154514540000000,  0.252670020000000,  0.516100120000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.845485460000000,  0.252670020000000,  0.483899880000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.845485460000000,  0.747329980000000,  0.483899880000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.154514540000000,  0.747329980000000,  0.516100120000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.090564540000000,  0.243346410000000,  0.146399130000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.909435460000000,  0.243346410000000,  0.853600870000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.909435460000000,  0.756653590000000,  0.853600870000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.054069590000000,  0.500000000000000,  0.701584460000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.945930410000000,  0.500000000000000,  0.298415540000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.322135510000000,  0.000000000000000,  0.369512190000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.677864490000000,  0.000000000000000,  0.630487810000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.426009820000000,  0.500000000000000,  0.606294910000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.573990180000000,  0.500000000000000,  0.393705090000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.182203330000000,  0.000000000000000,  0.954727370000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.817796670000000,  0.000000000000000,  0.045272630000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.090564540000000,  0.756653590000000,  0.146399130000000 ]    mass: 32.065000  - symbol: Ba # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 26    coordinates: [  0.045339500000000,  0.000000000000000,  0.691011710000000 ]    mass: 137.327000  - symbol: Ba # 27    coordinates: [  0.954660500000000,  0.000000000000000,  0.308988290000000 ]    mass: 137.327000  - symbol: Ba # 28    coordinates: [  0.279331720000000,  0.500000000000000,  0.344299620000000 ]    mass: 137.327000  - symbol: Ba # 29    coordinates: [  0.720668280000000,  0.500000000000000,  0.655700380000000 ]    mass: 137.327000  - symbol: Ba # 30    coordinates: [  0.406165280000000,  0.000000000000000,  0.635882720000000 ]    mass: 137.327000  - symbol: Ba # 31    coordinates: [  0.816832980000000,  0.500000000000000,  0.035464920000000 ]    mass: 137.327000  - symbol: Ba # 32    coordinates: [  0.183167020000000,  0.500000000000000,  0.964535080000000 ]    mass: 137.327000  - symbol: Ba # 33    coordinates: [  0.593834720000000,  0.000000000000000,  0.364117280000000 ]    mass: 137.327000  - symbol: Ta # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 36    coordinates: [  0.269879830000000,  0.000000000000000,  0.172926680000000 ]    mass: 180.947880  - symbol: Ta # 37    coordinates: [  0.730120170000000,  0.000000000000000,  0.827073320000000 ]    mass: 180.947880  - symbol: Ta # 38    coordinates: [  0.265844700000000,  0.500000000000000,  0.675759160000000 ]    mass: 180.947880  - symbol: Ta # 39    coordinates: [  0.734155300000000,  0.500000000000000,  0.324240840000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.084473011658117,     0.000000000000000,     0.028904175266399 ] # a*  - [     0.000000000000000,     0.146723203479537,     0.000000000000000 ] # b*  - [    -0.000174163453503,     0.000000000000000,     0.084330384324832 ] # c*unit_cell:  lattice:  - [    11.829740780000000,     0.000000000000000,     0.024431390000000 ] # a  - [     0.000000000000000,     6.815554570000000,     0.000000000000000 ] # b  - [    -4.054634680000000,     0.000000000000000,    11.849748330000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.312012000000000,  0.246326010000000,  0.802755350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.687988000000000,  0.246326010000000,  0.197244650000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.687988000000000,  0.753673990000000,  0.197244650000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.312012000000000,  0.753673990000000,  0.802755350000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.386504490000000,  0.259100920000000,  0.155079920000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.613495510000000,  0.259100920000000,  0.844920080000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.613495510000000,  0.740899080000000,  0.844920080000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.386504490000000,  0.740899080000000,  0.155079920000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.154514540000000,  0.252670020000000,  0.516100120000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.845485460000000,  0.252670020000000,  0.483899880000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.845485460000000,  0.747329980000000,  0.483899880000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.154514540000000,  0.747329980000000,  0.516100120000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.090564540000000,  0.243346410000000,  0.146399130000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.909435460000000,  0.243346410000000,  0.853600870000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.909435460000000,  0.756653590000000,  0.853600870000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.054069590000000,  0.500000000000000,  0.701584460000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.945930410000000,  0.500000000000000,  0.298415540000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.322135510000000,  0.000000000000000,  0.369512190000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.677864490000000,  0.000000000000000,  0.630487810000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.426009820000000,  0.500000000000000,  0.606294910000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.573990180000000,  0.500000000000000,  0.393705090000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.182203330000000,  0.000000000000000,  0.954727370000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.817796670000000,  0.000000000000000,  0.045272630000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.090564540000000,  0.756653590000000,  0.146399130000000 ]    mass: 32.065000    reduced_to: 24  - symbol: Ba # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.045339500000000,  0.000000000000000,  0.691011710000000 ]    mass: 137.327000    reduced_to: 26  - symbol: Ba # 27    coordinates: [  0.954660500000000,  0.000000000000000,  0.308988290000000 ]    mass: 137.327000    reduced_to: 27  - symbol: Ba # 28    coordinates: [  0.279331720000000,  0.500000000000000,  0.344299620000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.720668280000000,  0.500000000000000,  0.655700380000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.406165280000000,  0.000000000000000,  0.635882720000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.816832980000000,  0.500000000000000,  0.035464920000000 ]    mass: 137.327000    reduced_to: 31  - symbol: Ba # 32    coordinates: [  0.183167020000000,  0.500000000000000,  0.964535080000000 ]    mass: 137.327000    reduced_to: 32  - symbol: Ba # 33    coordinates: [  0.593834720000000,  0.000000000000000,  0.364117280000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ta # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 34  - symbol: Ta # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 35  - symbol: Ta # 36    coordinates: [  0.269879830000000,  0.000000000000000,  0.172926680000000 ]    mass: 180.947880    reduced_to: 36  - symbol: Ta # 37    coordinates: [  0.730120170000000,  0.000000000000000,  0.827073320000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 38    coordinates: [  0.265844700000000,  0.500000000000000,  0.675759160000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 39    coordinates: [  0.734155300000000,  0.500000000000000,  0.324240840000000 ]    mass: 180.947880    reduced_to: 39supercell:  lattice:  - [    11.829740780000000,     0.000000000000000,     0.024431390000000 ] # a  - [     0.000000000000000,    13.631109140000000,     0.000000000000000 ] # b  - [    -4.054634680000000,     0.000000000000000,    11.849748330000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.312012000000000,  0.123163005000000,  0.802755350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.312012000000000,  0.623163005000000,  0.802755350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.687988000000000,  0.123163005000000,  0.197244650000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.687988000000000,  0.623163005000000,  0.197244650000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.687988000000000,  0.376836995000000,  0.197244650000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.687988000000000,  0.876836995000000,  0.197244650000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.312012000000000,  0.376836995000000,  0.802755350000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.312012000000000,  0.876836995000000,  0.802755350000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.386504490000000,  0.129550460000000,  0.155079920000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.386504490000000,  0.629550460000000,  0.155079920000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.613495510000000,  0.129550460000000,  0.844920080000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.613495510000000,  0.629550460000000,  0.844920080000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.613495510000000,  0.370449540000000,  0.844920080000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.613495510000000,  0.870449540000000,  0.844920080000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.386504490000000,  0.370449540000000,  0.155079920000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.386504490000000,  0.870449540000000,  0.155079920000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.154514540000000,  0.126335010000000,  0.516100120000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.154514540000000,  0.626335010000000,  0.516100120000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.845485460000000,  0.126335010000000,  0.483899880000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.845485460000000,  0.626335010000000,  0.483899880000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.845485460000000,  0.373664990000000,  0.483899880000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.845485460000000,  0.873664990000000,  0.483899880000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.154514540000000,  0.373664990000000,  0.516100120000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.154514540000000,  0.873664990000000,  0.516100120000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 25    coordinates: [  0.090564540000000,  0.121673205000000,  0.146399130000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.090564540000000,  0.621673205000000,  0.146399130000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.909435460000000,  0.121673205000000,  0.853600870000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.909435460000000,  0.621673205000000,  0.853600870000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 29    coordinates: [  0.909435460000000,  0.378326795000000,  0.853600870000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.909435460000000,  0.878326795000000,  0.853600870000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.054069590000000,  0.250000000000000,  0.701584460000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.054069590000000,  0.750000000000000,  0.701584460000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.945930410000000,  0.250000000000000,  0.298415540000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.945930410000000,  0.750000000000000,  0.298415540000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.322135510000000,  0.000000000000000,  0.369512190000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.322135510000000,  0.500000000000000,  0.369512190000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.677864490000000,  0.000000000000000,  0.630487810000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.677864490000000,  0.500000000000000,  0.630487810000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.426009820000000,  0.250000000000000,  0.606294910000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.426009820000000,  0.750000000000000,  0.606294910000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.573990180000000,  0.250000000000000,  0.393705090000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.573990180000000,  0.750000000000000,  0.393705090000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.182203330000000,  0.000000000000000,  0.954727370000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.182203330000000,  0.500000000000000,  0.954727370000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.817796670000000,  0.000000000000000,  0.045272630000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.817796670000000,  0.500000000000000,  0.045272630000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.090564540000000,  0.378326795000000,  0.146399130000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.090564540000000,  0.878326795000000,  0.146399130000000 ]    mass: 32.065000    reduced_to: 47  - symbol: Ba # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 51    coordinates: [  0.045339500000000,  0.000000000000000,  0.691011710000000 ]    mass: 137.327000    reduced_to: 51  - symbol: Ba # 52    coordinates: [  0.045339500000000,  0.500000000000000,  0.691011710000000 ]    mass: 137.327000    reduced_to: 51  - 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