# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c864775-3341-4c57-926b-a87136d01ef4/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 LaPS4 / I4_1/acd (142) / materials id 560571](https://mdr.nims.go.jp/datasets/ca341b85-385b-4eb6-adf9-349be2079238)

## 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: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.472763820000000,     5.472763820000000,     9.627648845000000 ] # a  - [     5.472763820000000,    -5.472763820000000,     9.627648845000000 ] # b  - [     5.472763820000000,     5.472763820000000,    -9.627648845000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: P  # 9    coordinates: [  0.125000000000000,  0.338504360000000,  0.713504360000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.625000000000000,  0.411495640000000,  0.286495640000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.125000000000000,  0.838504360000000,  0.213504360000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.625000000000000,  0.911495640000000,  0.786495640000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.588504360000000,  0.875000000000000,  0.213504360000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.088504360000000,  0.875000000000000,  0.713504360000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.661495640000000,  0.375000000000000,  0.786495640000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.161495640000000,  0.375000000000000,  0.286495640000000 ]    mass: 30.973762  - symbol: S  # 17    coordinates: [  0.967144660000000,  0.735372250000000,  0.955095550000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.985372250000000,  0.717144660000000,  0.455095550000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.713239800000000,  0.892242710000000,  0.681193730000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.262049110000000,  0.530276700000000,  0.544904450000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.280276700000000,  0.235372250000000,  0.768227590000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.987950890000000,  0.032855340000000,  0.768227590000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.536760200000000,  0.717953930000000,  0.679002910000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.142242710000000,  0.463239800000000,  0.181193730000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.487950890000000,  0.719723300000000,  0.955095550000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.264627750000000,  0.219723300000000,  0.231772410000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.782046070000000,  0.963239800000000,  0.320997090000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.036760200000000,  0.357757290000000,  0.818806270000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.213239800000000,  0.532046070000000,  0.820997090000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.467144660000000,  0.512049110000000,  0.231772410000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.282855340000000,  0.737950890000000,  0.268227590000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.969723300000000,  0.237950890000000,  0.455095550000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.538951020000000,  0.217953930000000,  0.181193730000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.607757290000000,  0.786760200000000,  0.318806270000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.467953930000000,  0.288951020000000,  0.681193730000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.764627750000000,  0.532855340000000,  0.044904450000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.485372250000000,  0.030276700000000,  0.268227590000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.211048980000000,  0.032046070000000,  0.318806270000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.762049110000000,  0.217144660000000,  0.731772410000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.282046070000000,  0.961048980000000,  0.818806270000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.711048980000000,  0.392242710000000,  0.179002910000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.038951020000000,  0.857757290000000,  0.320997090000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.780276700000000,  0.012049110000000,  0.044904450000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.469723300000000,  0.014627750000000,  0.731772410000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.642242710000000,  0.461048980000000,  0.679002910000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.107757290000000,  0.788951020000000,  0.820997090000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.967953930000000,  0.286760200000000,  0.179002910000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.782855340000000,  0.514627750000000,  0.544904450000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.091361516126965,     0.051933759534621 ] # a*  - [     0.091361516126965,     0.000000000000000,     0.051933759534621 ] # b*  - [     0.091361516126965,     0.091361516126965,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.945527640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.945527640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.255297689999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: P  # 17    coordinates: [  0.963504360000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.536495640000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.463504360000000,  0.750000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.036495640000000,  0.750000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.250000000000000,  0.963504360000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.250000000000000,  0.463504360000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.750000000000000,  0.036495640000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.750000000000000,  0.536495640000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.463504360000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 26    coordinates: [  0.036495640000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 27    coordinates: [  0.963504360000000,  0.250000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 28    coordinates: [  0.536495640000000,  0.250000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 29    coordinates: [  0.750000000000000,  0.463504360000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 30    coordinates: [  0.750000000000000,  0.963504360000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 31    coordinates: [  0.250000000000000,  0.536495640000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 32    coordinates: [  0.250000000000000,  0.036495640000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 24  - symbol: S  # 33    coordinates: [  0.861661570000000,  0.093433980000000,  0.873710680000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.093433980000000,  0.361661570000000,  0.623710680000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.430098320000000,  0.251095410000000,  0.462144390000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.906566020000000,  0.638338430000000,  0.623710680000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.361661570000000,  0.406566020000000,  0.873710680000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.406566020000000,  0.361661570000000,  0.626289320000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.930098320000000,  0.748904590000000,  0.787855610000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.751095410000000,  0.430098320000000,  0.712144390000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.093433980000000,  0.861661570000000,  0.626289320000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.593433980000000,  0.638338430000000,  0.626289320000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.251095410000000,  0.069901680000000,  0.712144390000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.569901680000000,  0.248904590000000,  0.787855610000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.069901680000000,  0.751095410000000,  0.462144390000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.638338430000000,  0.593433980000000,  0.873710680000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.361661570000000,  0.906566020000000,  0.376289320000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.861661570000000,  0.593433980000000,  0.376289320000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.430098320000000,  0.751095410000000,  0.787855610000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.248904590000000,  0.069901680000000,  0.537855610000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.751095410000000,  0.930098320000000,  0.537855610000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.906566020000000,  0.138338430000000,  0.626289320000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.406566020000000,  0.861661570000000,  0.623710680000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.569901680000000,  0.748904590000000,  0.462144390000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.593433980000000,  0.138338430000000,  0.623710680000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.248904590000000,  0.569901680000000,  0.712144390000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.930098320000000,  0.248904590000000,  0.462144390000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.069901680000000,  0.251095410000000,  0.787855610000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.138338430000000,  0.906566020000000,  0.873710680000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.638338430000000,  0.093433980000000,  0.376289320000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.748904590000000,  0.930098320000000,  0.712144390000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.251095410000000,  0.569901680000000,  0.537855610000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.748904590000000,  0.430098320000000,  0.537855610000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.138338430000000,  0.406566020000000,  0.376289320000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.361661570000000,  0.593433980000000,  0.373710680000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.593433980000000,  0.861661570000000,  0.123710680000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 67    coordinates: [  0.930098320000000,  0.751095410000000,  0.962144390000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 68    coordinates: [  0.406566020000000,  0.138338430000000,  0.123710680000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 69    coordinates: [  0.861661570000000,  0.906566020000000,  0.373710680000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 70    coordinates: [  0.906566020000000,  0.861661570000000,  0.126289320000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 71    coordinates: [  0.430098320000000,  0.248904590000000,  0.287855610000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 72    coordinates: [  0.251095410000000,  0.930098320000000,  0.212144390000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 73    coordinates: [  0.593433980000000,  0.361661570000000,  0.126289320000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.093433980000000,  0.138338430000000,  0.126289320000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 75    coordinates: [  0.751095410000000,  0.569901680000000,  0.212144390000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 76    coordinates: [  0.069901680000000,  0.748904590000000,  0.287855610000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 77    coordinates: [  0.569901680000000,  0.251095410000000,  0.962144390000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 78    coordinates: [  0.138338430000000,  0.093433980000000,  0.373710680000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 79    coordinates: [  0.861661570000000,  0.406566020000000,  0.876289320000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 80    coordinates: [  0.361661570000000,  0.093433980000000,  0.876289320000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 81    coordinates: [  0.930098320000000,  0.251095410000000,  0.287855610000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 82    coordinates: [  0.748904590000000,  0.569901680000000,  0.037855610000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 83    coordinates: [  0.251095410000000,  0.430098320000000,  0.037855610000000 ]    mass: 32.065000    reduced_to: 51  - 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