# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce22e2c9-f59f-41cd-81bf-ee230cae890b/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 Ba2YF7 / P2_1/c (14) / materials id 777744](https://mdr.nims.go.jp/datasets/a842bd2c-683b-4be6-8be4-fe89a6fd941c)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.783547210000000,     0.000000000000000,    -0.000527990000000 ] # a  - [     0.000000000000000,    12.986925550000000,     0.000000000000000 ] # b  - [    -0.100454440000000,     0.000000000000000,     8.751428810000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.262252940000000,  0.778705950000000,  0.057328790000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.260901580000000,  0.437277250000000,  0.174393380000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.739098420000000,  0.937277250000000,  0.325606620000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.737747060000000,  0.278705950000000,  0.442671210000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.262252940000000,  0.721294050000000,  0.557328790000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.260901580000000,  0.062722750000000,  0.674393380000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.739098420000000,  0.562722750000000,  0.825606620000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.737747060000000,  0.221294050000000,  0.942671210000000 ]    mass: 137.327000  - symbol: Y  # 9    coordinates: [  0.222691550000000,  0.124330580000000,  0.210289770000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.777308450000000,  0.624330580000000,  0.289710230000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.222691550000000,  0.375669420000000,  0.710289770000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.777308450000000,  0.875669420000000,  0.789710230000000 ]    mass: 88.905850  - symbol: F  # 13    coordinates: [  0.708927000000000,  0.859548010000000,  0.034528980000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.990594790000000,  0.604884610000000,  0.080301760000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.519035710000000,  0.604283840000000,  0.095726940000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.879360390000000,  0.073764560000000,  0.126917420000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.481525230000000,  0.252715260000000,  0.190819710000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.008837090000000,  0.267011550000000,  0.197800990000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.297418860000000,  0.959176770000000,  0.212216980000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.702581140000000,  0.459176770000000,  0.287783020000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.991162910000000,  0.767011550000000,  0.302199010000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.518474770000000,  0.752715260000000,  0.309180290000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.120639610000000,  0.573764560000000,  0.373082580000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.480964290000000,  0.104283840000000,  0.404273060000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.009405210000000,  0.104884610000000,  0.419698240000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.291073000000000,  0.359548010000000,  0.465471020000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.708927000000000,  0.640451990000000,  0.534528980000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.990594790000000,  0.895115390000000,  0.580301760000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.519035710000000,  0.895716160000000,  0.595726940000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.879360390000000,  0.426235440000000,  0.626917420000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.481525230000000,  0.247284740000000,  0.690819710000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.008837090000000,  0.232988450000000,  0.697800990000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.297418860000000,  0.540823230000000,  0.712216980000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.702581140000000,  0.040823230000000,  0.787783020000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.991162910000000,  0.732988450000000,  0.802199010000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.518474770000000,  0.747284740000000,  0.809180290000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.120639610000000,  0.926235440000000,  0.873082580000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.480964290000000,  0.395716160000000,  0.904273060000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.009405210000000,  0.395115390000000,  0.919698240000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.291073000000000,  0.140451990000000,  0.965471020000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.172904449742584,     0.000000000000000,     0.001984706731837 ] # a*  - [     0.000000000000000,     0.077000518417540,     0.000000000000000 ] # b*  - [     0.000010431647495,     0.000000000000000,     0.114267175065475 ] # c*unit_cell:  lattice:  - [     5.783547210000000,     0.000000000000000,    -0.000527990000000 ] # a  - [     0.000000000000000,    12.986925550000000,     0.000000000000000 ] # b  - [    -0.100454440000000,     0.000000000000000,     8.751428810000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.262252940000000,  0.778705950000000,  0.057328790000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.260901580000000,  0.437277250000000,  0.174393380000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.739098420000000,  0.937277250000000,  0.325606620000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.737747060000000,  0.278705950000000,  0.442671210000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.262252940000000,  0.721294050000000,  0.557328790000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.260901580000000,  0.062722750000000,  0.674393380000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.739098420000000,  0.562722750000000,  0.825606620000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.737747060000000,  0.221294050000000,  0.942671210000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.222691550000000,  0.124330580000000,  0.210289770000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.777308450000000,  0.624330580000000,  0.289710230000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.222691550000000,  0.375669420000000,  0.710289770000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.777308450000000,  0.875669420000000,  0.789710230000000 ]    mass: 88.905850    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.708927000000000,  0.859548010000000,  0.034528980000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.990594790000000,  0.604884610000000,  0.080301760000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.519035710000000,  0.604283840000000,  0.095726940000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.879360390000000,  0.073764560000000,  0.126917420000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.481525230000000,  0.252715260000000,  0.190819710000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.008837090000000,  0.267011550000000,  0.197800990000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.297418860000000,  0.959176770000000,  0.212216980000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.702581140000000,  0.459176770000000,  0.287783020000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.991162910000000,  0.767011550000000,  0.302199010000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.518474770000000,  0.752715260000000,  0.309180290000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.120639610000000,  0.573764560000000,  0.373082580000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.480964290000000,  0.104283840000000,  0.404273060000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.009405210000000,  0.104884610000000,  0.419698240000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.291073000000000,  0.359548010000000,  0.465471020000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.708927000000000,  0.640451990000000,  0.534528980000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.990594790000000,  0.895115390000000,  0.580301760000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.519035710000000,  0.895716160000000,  0.595726940000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.879360390000000,  0.426235440000000,  0.626917420000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.481525230000000,  0.247284740000000,  0.690819710000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.008837090000000,  0.232988450000000,  0.697800990000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.297418860000000,  0.540823230000000,  0.712216980000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.702581140000000,  0.040823230000000,  0.787783020000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.991162910000000,  0.732988450000000,  0.802199010000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.518474770000000,  0.747284740000000,  0.809180290000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.120639610000000,  0.926235440000000,  0.873082580000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.480964290000000,  0.395716160000000,  0.904273060000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.009405210000000,  0.395115390000000,  0.919698240000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.291073000000000,  0.140451990000000,  0.965471020000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [    11.567094420000000,     0.000000000000000,    -0.001055980000000 ] # a  - [     0.000000000000000,    12.986925550000000,     0.000000000000000 ] # b  - [    -0.100454440000000,     0.000000000000000,     8.751428810000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.131126470000000,  0.778705950000000,  0.057328790000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.631126470000000,  0.778705950000000,  0.057328790000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.130450790000000,  0.437277250000000,  0.174393380000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.630450790000000,  0.437277250000000,  0.174393380000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.369549210000000,  0.937277250000000,  0.325606620000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.869549210000000,  0.937277250000000,  0.325606620000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.368873530000000,  0.278705950000000,  0.442671210000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.868873530000000,  0.278705950000000,  0.442671210000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.131126470000000,  0.721294050000000,  0.557328790000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.631126470000000,  0.721294050000000,  0.557328790000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.130450790000000,  0.062722750000000,  0.674393380000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.630450790000000,  0.062722750000000,  0.674393380000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.369549210000000,  0.562722750000000,  0.825606620000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.869549210000000,  0.562722750000000,  0.825606620000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.368873530000000,  0.221294050000000,  0.942671210000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.868873530000000,  0.221294050000000,  0.942671210000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Y  # 17    coordinates: [  0.111345775000000,  0.124330580000000,  0.210289770000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.611345775000000,  0.124330580000000,  0.210289770000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 19    coordinates: [  0.388654225000000,  0.624330580000000,  0.289710230000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.888654225000000,  0.624330580000000,  0.289710230000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 21    coordinates: [  0.111345775000000,  0.375669420000000,  0.710289770000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.611345775000000,  0.375669420000000,  0.710289770000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 23    coordinates: [  0.388654225000000,  0.875669420000000,  0.789710230000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Y  # 24    coordinates: [  0.888654225000000,  0.875669420000000,  0.789710230000000 ]    mass: 88.905850    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.354463500000000,  0.859548010000000,  0.034528980000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.854463500000000,  0.859548010000000,  0.034528980000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.495297395000000,  0.604884610000000,  0.080301760000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.995297395000000,  0.604884610000000,  0.080301760000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.259517855000000,  0.604283840000000,  0.095726940000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.759517855000000,  0.604283840000000,  0.095726940000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.439680195000000,  0.073764560000000,  0.126917420000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.939680195000000,  0.073764560000000,  0.126917420000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.240762615000000,  0.252715260000000,  0.190819710000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.740762615000000,  0.252715260000000,  0.190819710000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.004418545000000,  0.267011550000000,  0.197800990000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.504418545000000,  0.267011550000000,  0.197800990000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.148709430000000,  0.959176770000000,  0.212216980000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.648709430000000,  0.959176770000000,  0.212216980000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.351290570000000,  0.459176770000000,  0.287783020000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.851290570000000,  0.459176770000000,  0.287783020000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.495581455000000,  0.767011550000000,  0.302199010000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.995581455000000,  0.767011550000000,  0.302199010000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.259237385000000,  0.752715260000000,  0.309180290000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.759237385000000,  0.752715260000000,  0.309180290000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.060319805000000,  0.573764560000000,  0.373082580000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.560319805000000,  0.573764560000000,  0.373082580000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.240482145000000,  0.104283840000000,  0.404273060000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.740482145000000,  0.104283840000000,  0.404273060000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.004702605000000,  0.104884610000000,  0.419698240000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.504702605000000,  0.104884610000000,  0.419698240000000 ]    mass: 18.998403    reduced_to: 49  - 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