# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0c056d8-31fd-452b-a94c-d072fe34d414/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 BaCaGaF7 / P2/c (13) / materials id 8416](https://mdr.nims.go.jp/datasets/a5a66919-9bc6-406f-ad9a-c7ec22843197)

## 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/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.388778690000000,     0.000000000000000,    -0.005702140000000 ] # a  - [     0.000000000000000,     5.411384900000000,     0.000000000000000 ] # b  - [    -4.620943150000000,     0.000000000000000,    18.992434310000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.341610020000000,  0.943093590000000,  0.063297180000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.658389980000000,  0.943093590000000,  0.436702820000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.658389980000000,  0.056906410000000,  0.936702820000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.341610020000000,  0.056906410000000,  0.563297180000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.849010650000000,  0.975141160000000,  0.822626470000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.150989350000000,  0.975141160000000,  0.677373530000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.150989350000000,  0.024858840000000,  0.177373530000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.849010650000000,  0.024858840000000,  0.322626470000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.005959240000000,  0.716068530000000,  0.942892600000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.994040760000000,  0.716068530000000,  0.557107400000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.994040760000000,  0.283931470000000,  0.057107400000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.005959240000000,  0.283931470000000,  0.442892600000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.529319430000000,  0.411776310000000,  0.439485070000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.470680570000000,  0.411776310000000,  0.060514930000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.470680570000000,  0.588223690000000,  0.560514930000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.529319430000000,  0.588223690000000,  0.939485070000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.373968780000000,  0.130603070000000,  0.315552060000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.626031220000000,  0.130603070000000,  0.184447940000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.626031220000000,  0.869396930000000,  0.684447940000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.373968780000000,  0.869396930000000,  0.815552060000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.250525700000000,  0.503870640000000,  0.675122640000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.749474300000000,  0.503870640000000,  0.824877360000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.749474300000000,  0.496129360000000,  0.324877360000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.250525700000000,  0.496129360000000,  0.175122640000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.234663720000000,  0.629866340000000,  0.308806150000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.765336280000000,  0.629866340000000,  0.191193850000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.765336280000000,  0.370133660000000,  0.691193850000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.234663720000000,  0.370133660000000,  0.808806150000000 ]    mass: 18.998403  - symbol: Ca # 29    coordinates: [  0.000000000000000,  0.674051970000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 30    coordinates: [  0.000000000000000,  0.325948030000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 31    coordinates: [  0.500000000000000,  0.206215130000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 32    coordinates: [  0.500000000000000,  0.793784870000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ga # 33    coordinates: [  0.679121830000000,  0.772429400000000,  0.880711650000000 ]    mass: 69.723000  - symbol: Ga # 34    coordinates: [  0.679121830000000,  0.227570600000000,  0.380711650000000 ]    mass: 69.723000  - symbol: Ga # 35    coordinates: [  0.320878170000000,  0.772429400000000,  0.619288350000000 ]    mass: 69.723000  - symbol: Ga # 36    coordinates: [  0.320878170000000,  0.227570600000000,  0.119288350000000 ]    mass: 69.723000  - symbol: Ba # 37    coordinates: [  0.820158770000000,  0.761002990000000,  0.068142430000000 ]    mass: 137.327000  - symbol: Ba # 38    coordinates: [  0.179841230000000,  0.238997010000000,  0.931857570000000 ]    mass: 137.327000  - symbol: Ba # 39    coordinates: [  0.820158770000000,  0.238997010000000,  0.568142430000000 ]    mass: 137.327000  - symbol: Ba # 40    coordinates: [  0.179841230000000,  0.761002990000000,  0.431857570000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.185618593113966,     0.000000000000000,     0.045161823511534 ] # a*  - [     0.000000000000000,     0.184795577930522,     0.000000000000000 ] # b*  - [     0.000055728675285,     0.000000000000000,     0.052666103918741 ] # c*unit_cell:  lattice:  - [     5.388778690000000,     0.000000000000000,    -0.005702140000000 ] # a  - [     0.000000000000000,     5.411384900000000,     0.000000000000000 ] # b  - [    -4.620943150000000,     0.000000000000000,    18.992434310000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.341610020000000,  0.943093590000000,  0.063297180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.658389980000000,  0.943093590000000,  0.436702820000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.658389980000000,  0.056906410000000,  0.936702820000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.341610020000000,  0.056906410000000,  0.563297180000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.849010650000000,  0.975141160000000,  0.822626470000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.150989350000000,  0.975141160000000,  0.677373530000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.150989350000000,  0.024858840000000,  0.177373530000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.849010650000000,  0.024858840000000,  0.322626470000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.005959240000000,  0.716068530000000,  0.942892600000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.994040760000000,  0.716068530000000,  0.557107400000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.994040760000000,  0.283931470000000,  0.057107400000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.005959240000000,  0.283931470000000,  0.442892600000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.529319430000000,  0.411776310000000,  0.439485070000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.470680570000000,  0.411776310000000,  0.060514930000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.470680570000000,  0.588223690000000,  0.560514930000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.529319430000000,  0.588223690000000,  0.939485070000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.373968780000000,  0.130603070000000,  0.315552060000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.626031220000000,  0.130603070000000,  0.184447940000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.626031220000000,  0.869396930000000,  0.684447940000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.373968780000000,  0.869396930000000,  0.815552060000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.250525700000000,  0.503870640000000,  0.675122640000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.749474300000000,  0.503870640000000,  0.824877360000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.749474300000000,  0.496129360000000,  0.324877360000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.250525700000000,  0.496129360000000,  0.175122640000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.234663720000000,  0.629866340000000,  0.308806150000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.765336280000000,  0.629866340000000,  0.191193850000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.765336280000000,  0.370133660000000,  0.691193850000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.234663720000000,  0.370133660000000,  0.808806150000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Ca # 29    coordinates: [  0.000000000000000,  0.674051970000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 29  - symbol: Ca # 30    coordinates: [  0.000000000000000,  0.325948030000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 30  - symbol: Ca # 31    coordinates: [  0.500000000000000,  0.206215130000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 32    coordinates: [  0.500000000000000,  0.793784870000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 32  - symbol: Ga # 33    coordinates: [  0.679121830000000,  0.772429400000000,  0.880711650000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.679121830000000,  0.227570600000000,  0.380711650000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.320878170000000,  0.772429400000000,  0.619288350000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.320878170000000,  0.227570600000000,  0.119288350000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.820158770000000,  0.761002990000000,  0.068142430000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.179841230000000,  0.238997010000000,  0.931857570000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.820158770000000,  0.238997010000000,  0.568142430000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.179841230000000,  0.761002990000000,  0.431857570000000 ]    mass: 137.327000    reduced_to: 40supercell:  lattice:  - [    10.777557379999999,     0.000000000000000,    -0.011404280000000 ] # a  - [     0.000000000000000,     5.411384900000000,     0.000000000000000 ] # b  - [    -4.620943150000000,     0.000000000000000,    18.992434310000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.170805010000000,  0.943093590000000,  0.063297180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.670805010000000,  0.943093590000000,  0.063297180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.329194990000000,  0.943093590000000,  0.436702820000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.829194990000000,  0.943093590000000,  0.436702820000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.329194990000000,  0.056906410000000,  0.936702820000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.829194990000000,  0.056906410000000,  0.936702820000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.170805010000000,  0.056906410000000,  0.563297180000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.670805010000000,  0.056906410000000,  0.563297180000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.424505325000000,  0.975141160000000,  0.822626470000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.924505325000000,  0.975141160000000,  0.822626470000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.075494675000000,  0.975141160000000,  0.677373530000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.575494675000000,  0.975141160000000,  0.677373530000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.075494675000000,  0.024858840000000,  0.177373530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.575494675000000,  0.024858840000000,  0.177373530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.424505325000000,  0.024858840000000,  0.322626470000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.924505325000000,  0.024858840000000,  0.322626470000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.002979620000000,  0.716068530000000,  0.942892600000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.502979620000000,  0.716068530000000,  0.942892600000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.497020380000000,  0.716068530000000,  0.557107400000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.997020380000000,  0.716068530000000,  0.557107400000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.497020380000000,  0.283931470000000,  0.057107400000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.997020380000000,  0.283931470000000,  0.057107400000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.002979620000000,  0.283931470000000,  0.442892600000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.502979620000000,  0.283931470000000,  0.442892600000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.264659715000000,  0.411776310000000,  0.439485070000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.764659715000000,  0.411776310000000,  0.439485070000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.235340285000000,  0.411776310000000,  0.060514930000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.735340285000000,  0.411776310000000,  0.060514930000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.235340285000000,  0.588223690000000,  0.560514930000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.735340285000000,  0.588223690000000,  0.560514930000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.264659715000000,  0.588223690000000,  0.939485070000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.764659715000000,  0.588223690000000,  0.939485070000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.186984390000000,  0.130603070000000,  0.315552060000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.686984390000000,  0.130603070000000,  0.315552060000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.313015610000000,  0.130603070000000,  0.184447940000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.813015610000000,  0.130603070000000,  0.184447940000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.313015610000000,  0.869396930000000,  0.684447940000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.813015610000000,  0.869396930000000,  0.684447940000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.186984390000000,  0.869396930000000,  0.815552060000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.686984390000000,  0.869396930000000,  0.815552060000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.125262850000000,  0.503870640000000,  0.675122640000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.625262850000000,  0.503870640000000,  0.675122640000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.374737150000000,  0.503870640000000,  0.824877360000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.874737150000000,  0.503870640000000,  0.824877360000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.374737150000000,  0.496129360000000,  0.324877360000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.874737150000000,  0.496129360000000,  0.324877360000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.125262850000000,  0.496129360000000,  0.175122640000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.625262850000000,  0.496129360000000,  0.175122640000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.117331860000000,  0.629866340000000,  0.308806150000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.617331860000000,  0.629866340000000,  0.308806150000000 ]    mass: 18.998403    reduced_to: 49  - 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symbol: Ca # 59    coordinates: [  0.000000000000000,  0.325948030000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 59  - symbol: Ca # 60    coordinates: [  0.500000000000000,  0.325948030000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 59  - symbol: Ca # 61    coordinates: [  0.250000000000000,  0.206215130000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 62    coordinates: [  0.750000000000000,  0.206215130000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 61  - symbol: Ca # 63    coordinates: [  0.250000000000000,  0.793784870000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 63  - symbol: Ca # 64    coordinates: [  0.750000000000000,  0.793784870000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 63  - symbol: Ga # 65    coordinates: [  0.339560915000000,  0.772429400000000,  0.880711650000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 66    coordinates: [  0.839560915000000,  0.772429400000000,  0.880711650000000 ]    mass: 69.723000    reduced_to: 65  - 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