# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/055640aa-953d-4d19-a0fd-2cf266cbade6/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 Ba8Zr3(SbO6)4 / I4/mmm (139) / materials id 667372](https://mdr.nims.go.jp/datasets/90985697-e8d9-4a32-adae-17194137a401)

## 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/mmm"  number: 139  Hall_symbol: "-I 4 2"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:  - [    -4.133648270000000,     4.133648270000000,     8.324935475000000 ] # a  - [     4.133648270000000,    -4.133648270000000,     8.324935475000000 ] # b  - [     4.133648270000000,     4.133648270000000,    -8.324935475000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.352039940000000,  0.352039940000000,  0.467559360000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.352039940000000,  0.884480580000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.647960060000000,  0.115519420000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.647960060000000,  0.647960060000000,  0.532440640000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.884480580000000,  0.884480580000000,  0.532440640000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.115519420000000,  0.647960060000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.115519420000000,  0.115519420000000,  0.467559360000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.884480580000000,  0.352039940000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Zr # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Sb # 12    coordinates: [  0.256881500000000,  0.256881500000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 13    coordinates: [  0.743118500000000,  0.743118500000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: O  # 16    coordinates: [  0.751957420000000,  0.500000000000000,  0.251957420000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.731788340000000,  0.731788340000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.751957420000000,  0.251957420000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.248042580000000,  0.748042580000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.375838650000000,  0.875838650000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.731788340000000,  0.000000000000000,  0.731788340000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.268211660000000,  0.268211660000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.255942670000000,  0.502690830000000,  0.246748160000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.248042580000000,  0.500000000000000,  0.748042580000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.140880980000000,  0.140880980000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.268211660000000,  0.000000000000000,  0.268211660000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.990805490000000,  0.744057330000000,  0.246748160000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.497309170000000,  0.744057330000000,  0.753251840000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.624736220000000,  0.624736220000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.009194510000000,  0.255942670000000,  0.753251840000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.859119020000000,  0.859119020000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.744057330000000,  0.990805490000000,  0.246748160000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.502690830000000,  0.255942670000000,  0.246748160000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.375263780000000,  0.375263780000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.255942670000000,  0.009194510000000,  0.753251840000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.744057330000000,  0.497309170000000,  0.753251840000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.124161350000000,  0.624161350000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.624161350000000,  0.124161350000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.875838650000000,  0.375838650000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.120958525578665,     0.060060525574224 ] # a*  - [     0.120958525578665,     0.000000000000000,     0.060060525574224 ] # b*  - [     0.120958525578665,     0.120958525578665,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.267296540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.267296540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.649870950000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.733779680000000,  0.733779680000000,  0.618260260000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.266220320000000,  0.733779680000000,  0.618260260000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.233779680000000,  0.766220320000000,  0.881739740000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.766220320000000,  0.766220320000000,  0.881739740000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.266220320000000,  0.266220320000000,  0.618260260000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.766220320000000,  0.233779680000000,  0.881739740000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.233779680000000,  0.233779680000000,  0.881739740000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.733779680000000,  0.266220320000000,  0.618260260000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.233779680000000,  0.233779680000000,  0.118260260000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.766220320000000,  0.233779680000000,  0.118260260000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.733779680000000,  0.266220320000000,  0.381739740000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.266220320000000,  0.266220320000000,  0.381739740000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 13    coordinates: [  0.766220320000000,  0.766220320000000,  0.118260260000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.266220320000000,  0.733779680000000,  0.381739740000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 15    coordinates: [  0.733779680000000,  0.733779680000000,  0.381739740000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.233779680000000,  0.766220320000000,  0.118260260000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 19  - symbol: Zr # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 19  - symbol: Sb # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.756881500000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.743118500000000 ]    mass: 121.760000    reduced_to: 24  - symbol: Sb # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.256881500000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.243118500000000 ]    mass: 121.760000    reduced_to: 24  - symbol: Sb # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 26  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.251957420000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.231788340000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.251957420000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.748042580000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.875838650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.231788340000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.768211660000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.746748160000000,  0.500000000000000,  0.755942670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.748042580000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.640880980000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.768211660000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.246748160000000,  0.744057330000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.753251840000000,  0.744057330000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.624736220000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.253251840000000,  0.755942670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.859119020000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.246748160000000,  0.000000000000000,  0.744057330000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.746748160000000,  0.755942670000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.875263780000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.253251840000000,  0.500000000000000,  0.755942670000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.753251840000000,  0.000000000000000,  0.744057330000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.624161350000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.624161350000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.875838650000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.500000000000000,  0.751957420000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.731788340000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.751957420000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.248042580000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.000000000000000,  0.375838650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.731788340000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.268211660000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.246748160000000,  0.000000000000000,  0.255942670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.500000000000000,  0.248042580000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.140880980000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.268211660000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.746748160000000,  0.244057330000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.500000000000000,  0.253251840000000,  0.244057330000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.124736220000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.753251840000000,  0.255942670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.359119020000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.746748160000000,  0.500000000000000,  0.244057330000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.000000000000000,  0.246748160000000,  0.255942670000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.375263780000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.753251840000000,  0.000000000000000,  0.255942670000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.253251840000000,  0.500000000000000,  0.244057330000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.000000000000000,  0.124161350000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.500000000000000,  0.124161350000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.375838650000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     8.267296540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.267296540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.649870950000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.733779680000000,  0.733779680000000,  0.618260260000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.266220320000000,  0.733779680000000,  0.618260260000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.233779680000000,  0.766220320000000,  0.881739740000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.766220320000000,  0.766220320000000,  0.881739740000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.266220320000000,  0.266220320000000,  0.618260260000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.766220320000000,  0.233779680000000,  0.881739740000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.233779680000000,  0.233779680000000,  0.881739740000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.733779680000000,  0.266220320000000,  0.618260260000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.233779680000000,  0.233779680000000,  0.118260260000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.766220320000000,  0.233779680000000,  0.118260260000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.733779680000000,  0.266220320000000,  0.381739740000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.266220320000000,  0.266220320000000,  0.381739740000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 13    coordinates: [  0.766220320000000,  0.766220320000000,  0.118260260000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.266220320000000,  0.733779680000000,  0.381739740000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 15    coordinates: [  0.733779680000000,  0.733779680000000,  0.381739740000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.233779680000000,  0.766220320000000,  0.118260260000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 19  - 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