# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/804aed87-602e-40e2-b996-f6f39a9b2588/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 Ba5B4(O5F)2 / C2/c (15) / materials id 557176](https://mdr.nims.go.jp/datasets/a82cf1f6-6986-48e1-a41d-4d5826fdb3f3)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.350269500000000,    -3.552361160000000,     0.011118980000000 ] # a  - [    10.350269500000000,     3.552361160000000,     0.011118980000000 ] # b  - [    -0.779286680000000,     0.000000000000000,     8.534665410000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.446345410000000,  0.553654590000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.031882080000000,  0.798236560000000,  0.392533800000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.553654590000000,  0.446345410000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.586252540000000,  0.813148040000000,  0.805396290000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.413747460000000,  0.186851960000000,  0.194603710000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.201763440000000,  0.968117920000000,  0.107466200000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.186851960000000,  0.413747460000000,  0.694603710000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.798236560000000,  0.031882080000000,  0.892533800000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.968117920000000,  0.201763440000000,  0.607466200000000 ]    mass: 137.327000  - symbol: Ba # 10    coordinates: [  0.813148040000000,  0.586252540000000,  0.305396290000000 ]    mass: 137.327000  - symbol: B  # 11    coordinates: [  0.319814720000000,  0.057234820000000,  0.415375330000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.589471180000000,  0.222525060000000,  0.506248830000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.942765180000000,  0.680185280000000,  0.084624660000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.680185280000000,  0.942765180000000,  0.584624660000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.777474930000000,  0.410528830000000,  0.993751170000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.410528830000000,  0.777474930000000,  0.493751170000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.057234820000000,  0.319814720000000,  0.915375330000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.222525060000000,  0.589471180000000,  0.006248830000000 ]    mass: 10.811000  - symbol: O  # 19    coordinates: [  0.050063150000000,  0.649399670000000,  0.964856900000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.649399670000000,  0.050063150000000,  0.464856900000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.271413250000000,  0.810963310000000,  0.416910560000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.189036690000000,  0.728586750000000,  0.083089440000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.949125140000000,  0.424739060000000,  0.782339910000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.595239590000000,  0.595256850000000,  0.540408430000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.810963310000000,  0.271413250000000,  0.916910560000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.809889380000000,  0.746754860000000,  0.559272980000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.424739060000000,  0.949125140000000,  0.282339910000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.404760410000000,  0.404743150000000,  0.459591570000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.595256850000000,  0.595239590000000,  0.040408430000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.746754860000000,  0.809889380000000,  0.059272980000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.253245140000000,  0.190110620000000,  0.940727020000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.190110620000000,  0.253245140000000,  0.440727020000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.728586750000000,  0.189036690000000,  0.583089440000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.575260940000000,  0.050874860000000,  0.717660090000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.949936850000000,  0.350600330000000,  0.035143100000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.404743150000000,  0.404760410000000,  0.959591570000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.350600330000000,  0.949936850000000,  0.535143100000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.050874860000000,  0.575260940000000,  0.217660090000000 ]    mass: 15.999400  - symbol: F  # 39    coordinates: [  0.096198450000000,  0.741347390000000,  0.696530700000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.741347390000000,  0.096198450000000,  0.196530700000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.903801550000000,  0.258652610000000,  0.303469300000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.258652610000000,  0.903801550000000,  0.803469300000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.048303182819374,    -0.140751454449524,     0.004410486546858 ] # a*  - [     0.048303182819374,     0.140751454449524,     0.004410486546858 ] # b*  - [    -0.000125858975813,     0.000000000000000,     0.117157717583751 ] # c*unit_cell:  lattice:  - [    20.700538999999999,     0.000000000000000,     0.022237960000000 ] # a  - [     0.000000000000000,     7.104722320000000,     0.000000000000000 ] # b  - [    -0.779286680000000,     0.000000000000000,     8.534665410000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.553654590000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.415059320000000,  0.383177240000000,  0.392533800000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.946345410000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.199700290000000,  0.613447750000000,  0.805396290000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.300299710000000,  0.886552250000000,  0.194603710000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.084940680000000,  0.883177240000000,  0.107466200000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.300299710000000,  0.113447750000000,  0.694603710000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.415059320000000,  0.616822760000000,  0.892533800000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.084940680000000,  0.116822760000000,  0.607466200000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.199700290000000,  0.386552250000000,  0.305396290000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.500000000000000,  0.053654590000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 12    coordinates: [  0.915059320000000,  0.883177240000000,  0.392533800000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 13    coordinates: [  0.000000000000000,  0.446345410000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 14    coordinates: [  0.699700290000000,  0.113447750000000,  0.805396290000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 15    coordinates: [  0.800299710000000,  0.386552250000000,  0.194603710000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 16    coordinates: [  0.584940680000000,  0.383177240000000,  0.107466200000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 17    coordinates: [  0.800299710000000,  0.613447750000000,  0.694603710000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 18    coordinates: [  0.915059320000000,  0.116822760000000,  0.892533800000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 19    coordinates: [  0.584940680000000,  0.616822760000000,  0.607466200000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 20    coordinates: [  0.699700290000000,  0.886552250000000,  0.305396290000000 ]    mass: 137.327000    reduced_to: 10  - symbol: B  # 21    coordinates: [  0.188524770000000,  0.868710050000000,  0.415375330000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.405998120000000,  0.816526940000000,  0.506248830000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.311475230000000,  0.368710050000000,  0.084624660000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.311475230000000,  0.631289950000000,  0.584624660000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.094001880000000,  0.316526950000000,  0.993751170000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.094001880000000,  0.683473050000000,  0.493751170000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.188524770000000,  0.131289950000000,  0.915375330000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.405998120000000,  0.183473060000000,  0.006248830000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.688524770000000,  0.368710050000000,  0.415375340000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 30    coordinates: [  0.905998120000000,  0.316526950000000,  0.506248830000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 31    coordinates: [  0.811475230000000,  0.868710050000000,  0.084624670000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 32    coordinates: [  0.811475230000000,  0.131289950000000,  0.584624670000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 33    coordinates: [  0.594001880000000,  0.816526940000000,  0.993751170000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 34    coordinates: [  0.594001880000000,  0.183473060000000,  0.493751170000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 35    coordinates: [  0.688524770000000,  0.631289950000000,  0.915375340000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 36    coordinates: [  0.905998120000000,  0.683473050000000,  0.006248830000000 ]    mass: 10.811000    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.349731410000000,  0.299668260000000,  0.964856900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.349731410000000,  0.700331740000000,  0.464856900000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.041188280000000,  0.769775030000000,  0.416910560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.458811720000000,  0.269775030000000,  0.083089440000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.186932100000000,  0.237806960000000,  0.782339910000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.095248220000000,  0.500008630000000,  0.540408430000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.041188280000000,  0.230224970000000,  0.916910560000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.278322120000000,  0.468432740000000,  0.559272980000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.186932100000000,  0.762193040000000,  0.282339910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.404751780000000,  0.999991370000000,  0.459591570000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.095248220000000,  0.499991370000000,  0.040408430000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.278322120000000,  0.531567260000000,  0.059272980000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.221677880000000,  0.968432740000000,  0.940727020000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.221677880000000,  0.031567260000000,  0.440727020000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.458811720000000,  0.730224970000000,  0.583089440000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.313067900000000,  0.737806960000000,  0.717660090000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.150268590000000,  0.200331740000000,  0.035143100000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.404751780000000,  0.000008630000000,  0.959591570000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.150268590000000,  0.799668260000000,  0.535143100000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.313067900000000,  0.262193040000000,  0.217660090000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.849731410000000,  0.799668260000000,  0.964856900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.849731410000000,  0.200331740000000,  0.464856900000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 59    coordinates: [  0.541188280000000,  0.269775030000000,  0.416910560000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.958811720000000,  0.769775030000000,  0.083089440000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 61    coordinates: [  0.686932100000000,  0.737806960000000,  0.782339910000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.595248220000000,  0.000008630000000,  0.540408430000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 63    coordinates: [  0.541188280000000,  0.730224970000000,  0.916910560000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.778322120000000,  0.968432740000000,  0.559272980000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 65    coordinates: [  0.686932100000000,  0.262193040000000,  0.282339910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.904751780000000,  0.499991370000000,  0.459591570000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 67    coordinates: [  0.595248220000000,  0.999991370000000,  0.040408430000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 68    coordinates: [  0.778322120000000,  0.031567260000000,  0.059272980000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 69    coordinates: [  0.721677880000000,  0.468432740000000,  0.940727020000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.721677880000000,  0.531567260000000,  0.440727020000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 71    coordinates: [  0.958811720000000,  0.230224970000000,  0.583089440000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 72    coordinates: [  0.813067900000000,  0.237806960000000,  0.717660090000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 73    coordinates: [  0.650268590000000,  0.700331740000000,  0.035143100000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 74    coordinates: [  0.904751780000000,  0.500008630000000,  0.959591570000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 75    coordinates: [  0.650268590000000,  0.299668260000000,  0.535143100000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.813067900000000,  0.762193040000000,  0.217660090000000 ]    mass: 15.999400    reduced_to: 56  - symbol: F  # 77    coordinates: [  0.418772920000000,  0.322574470000000,  0.696530700000000 ]    mass: 18.998403    reduced_to: 77  - symbol: F  # 78    coordinates: [  0.418772920000000,  0.677425530000000,  0.196530700000000 ]    mass: 18.998403    reduced_to: 78  - symbol: F  # 79    coordinates: [  0.081227080000000,  0.177425530000000,  0.303469300000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 80    coordinates: [  0.081227080000000,  0.822574470000000,  0.803469300000000 ]    mass: 18.998403    reduced_to: 80  - symbol: F  # 81    coordinates: [  0.918772920000000,  0.822574470000000,  0.696530700000000 ]    mass: 18.998403    reduced_to: 77  - symbol: F  # 82    coordinates: [  0.918772920000000,  0.177425530000000,  0.196530700000000 ]    mass: 18.998403    reduced_to: 78  - symbol: F  # 83    coordinates: [  0.581227080000000,  0.677425530000000,  0.303469300000000 ]    mass: 18.998403    reduced_to: 79  - symbol: F  # 84    coordinates: [  0.581227080000000,  0.322574470000000,  0.803469300000000 ]    mass: 18.998403    reduced_to: 80supercell:  lattice:  - [    20.700538999999999,     0.000000000000000,     0.022237960000000 ] # a  - [     0.000000000000000,     7.104722320000000,     0.000000000000000 ] # b  - [    -0.779286680000000,     0.000000000000000,     8.534665410000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.553654590000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.415059320000000,  0.383177240000000,  0.392533800000000 ]    mass: 137.327000    reduced_to: 2  - 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