# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad820c0a-fa54-4955-b85a-a616af863237/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 BaN6 / P2_1/m (11) / materials id 1707](https://mdr.nims.go.jp/datasets/d56784ae-064e-45d9-a297-927a66cf162f)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.442031290000000,     0.000000000000000,    -0.008336540000000 ] # a  - [     0.000000000000000,     4.353175890000000,     0.000000000000000 ] # b  - [    -1.535348950000000,     0.000000000000000,     9.451175740000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.793026570000000,  0.250000000000000,  0.667526860000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.206973430000000,  0.750000000000000,  0.332473140000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.637865270000000,  0.750000000000000,  0.904414900000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.362134730000000,  0.250000000000000,  0.095585100000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.851423080000000,  0.750000000000000,  0.892012420000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.148576920000000,  0.250000000000000,  0.107987580000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.063564530000000,  0.750000000000000,  0.881919370000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.936435470000000,  0.250000000000000,  0.118080630000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.278468990000000,  0.750000000000000,  0.583016520000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.721531010000000,  0.250000000000000,  0.416983480000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.242880840000000,  0.750000000000000,  0.457673790000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.757119160000000,  0.250000000000000,  0.542326210000000 ]    mass: 14.006700  - symbol: Ba # 13    coordinates: [  0.329597060000000,  0.250000000000000,  0.783175810000000 ]    mass: 137.327000  - symbol: Ba # 14    coordinates: [  0.670402940000000,  0.750000000000000,  0.216824190000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.183800655208420,     0.000000000000000,     0.029858522447024 ] # a*  - [     0.000000000000000,     0.229717343215369,     0.000000000000000 ] # b*  - [     0.000162123904615,     0.000000000000000,     0.105833278766936 ] # c*unit_cell:  lattice:  - [     5.442031290000000,     0.000000000000000,    -0.008336540000000 ] # a  - [     0.000000000000000,     4.353175890000000,     0.000000000000000 ] # b  - [    -1.535348950000000,     0.000000000000000,     9.451175740000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.793026570000000,  0.250000000000000,  0.667526860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.206973430000000,  0.750000000000000,  0.332473140000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.637865270000000,  0.750000000000000,  0.904414900000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.362134730000000,  0.250000000000000,  0.095585100000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.851423080000000,  0.750000000000000,  0.892012420000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.148576920000000,  0.250000000000000,  0.107987580000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.063564530000000,  0.750000000000000,  0.881919370000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.936435470000000,  0.250000000000000,  0.118080630000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.278468990000000,  0.750000000000000,  0.583016520000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.721531010000000,  0.250000000000000,  0.416983480000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.242880840000000,  0.750000000000000,  0.457673790000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.757119160000000,  0.250000000000000,  0.542326210000000 ]    mass: 14.006700    reduced_to: 12  - symbol: Ba # 13    coordinates: [  0.329597060000000,  0.250000000000000,  0.783175810000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.670402940000000,  0.750000000000000,  0.216824190000000 ]    mass: 137.327000    reduced_to: 14supercell:  lattice:  - [    10.884062580000000,     0.000000000000000,    -0.016673080000000 ] # a  - [     0.000000000000000,    13.059527670000001,     0.000000000000000 ] # b  - [    -1.535348950000000,     0.000000000000000,     9.451175740000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.396513285000000,  0.083333333333333,  0.667526860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.896513285000000,  0.083333333333333,  0.667526860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.396513285000000,  0.416666666666667,  0.667526860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.896513285000000,  0.416666666666667,  0.667526860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.396513285000000,  0.750000000000000,  0.667526860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.896513285000000,  0.750000000000000,  0.667526860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.103486715000000,  0.250000000000000,  0.332473140000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.603486715000000,  0.250000000000000,  0.332473140000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 9    coordinates: [  0.103486715000000,  0.583333333333333,  0.332473140000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 10    coordinates: [  0.603486715000000,  0.583333333333333,  0.332473140000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 11    coordinates: [  0.103486715000000,  0.916666666666667,  0.332473140000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 12    coordinates: [  0.603486715000000,  0.916666666666667,  0.332473140000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 13    coordinates: [  0.318932635000000,  0.250000000000000,  0.904414900000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.818932635000000,  0.250000000000000,  0.904414900000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 15    coordinates: [  0.318932635000000,  0.583333333333333,  0.904414900000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 16    coordinates: [  0.818932635000000,  0.583333333333333,  0.904414900000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 17    coordinates: [  0.318932635000000,  0.916666666666667,  0.904414900000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 18    coordinates: [  0.818932635000000,  0.916666666666667,  0.904414900000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 19    coordinates: [  0.181067365000000,  0.083333333333333,  0.095585100000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.681067365000000,  0.083333333333333,  0.095585100000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 21    coordinates: [  0.181067365000000,  0.416666666666667,  0.095585100000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 22    coordinates: [  0.681067365000000,  0.416666666666667,  0.095585100000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 23    coordinates: [  0.181067365000000,  0.750000000000000,  0.095585100000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 24    coordinates: [  0.681067365000000,  0.750000000000000,  0.095585100000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 25    coordinates: [  0.425711540000000,  0.250000000000000,  0.892012420000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.925711540000000,  0.250000000000000,  0.892012420000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.425711540000000,  0.583333333333333,  0.892012420000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 28    coordinates: [  0.925711540000000,  0.583333333333333,  0.892012420000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 29    coordinates: [  0.425711540000000,  0.916666666666667,  0.892012420000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 30    coordinates: [  0.925711540000000,  0.916666666666667,  0.892012420000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.074288460000000,  0.083333333333333,  0.107987580000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.574288460000000,  0.083333333333333,  0.107987580000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 33    coordinates: [  0.074288460000000,  0.416666666666667,  0.107987580000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 34    coordinates: [  0.574288460000000,  0.416666666666667,  0.107987580000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 35    coordinates: [  0.074288460000000,  0.750000000000000,  0.107987580000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 36    coordinates: [  0.574288460000000,  0.750000000000000,  0.107987580000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 37    coordinates: [  0.031782265000000,  0.250000000000000,  0.881919370000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.531782265000000,  0.250000000000000,  0.881919370000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.031782265000000,  0.583333333333333,  0.881919370000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 40    coordinates: [  0.531782265000000,  0.583333333333333,  0.881919370000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 41    coordinates: [  0.031782265000000,  0.916666666666667,  0.881919370000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 42    coordinates: [  0.531782265000000,  0.916666666666667,  0.881919370000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 43    coordinates: [  0.468217735000000,  0.083333333333333,  0.118080630000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.968217735000000,  0.083333333333333,  0.118080630000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.468217735000000,  0.416666666666667,  0.118080630000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 46    coordinates: [  0.968217735000000,  0.416666666666667,  0.118080630000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 47    coordinates: [  0.468217735000000,  0.750000000000000,  0.118080630000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 48    coordinates: [  0.968217735000000,  0.750000000000000,  0.118080630000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 49    coordinates: [  0.139234495000000,  0.250000000000000,  0.583016520000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.639234495000000,  0.250000000000000,  0.583016520000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.139234495000000,  0.583333333333333,  0.583016520000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 52    coordinates: [  0.639234495000000,  0.583333333333333,  0.583016520000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 53    coordinates: [  0.139234495000000,  0.916666666666667,  0.583016520000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 54    coordinates: [  0.639234495000000,  0.916666666666667,  0.583016520000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 55    coordinates: [  0.360765505000000,  0.083333333333333,  0.416983480000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.860765505000000,  0.083333333333333,  0.416983480000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.360765505000000,  0.416666666666667,  0.416983480000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 58    coordinates: [  0.860765505000000,  0.416666666666667,  0.416983480000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 59    coordinates: [  0.360765505000000,  0.750000000000000,  0.416983480000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 60    coordinates: [  0.860765505000000,  0.750000000000000,  0.416983480000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 61    coordinates: [  0.121440420000000,  0.250000000000000,  0.457673790000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.621440420000000,  0.250000000000000,  0.457673790000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 63    coordinates: [  0.121440420000000,  0.583333333333333,  0.457673790000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 64    coordinates: [  0.621440420000000,  0.583333333333333,  0.457673790000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 65    coordinates: [  0.121440420000000,  0.916666666666667,  0.457673790000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 66    coordinates: [  0.621440420000000,  0.916666666666667,  0.457673790000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 67    coordinates: [  0.378559580000000,  0.083333333333333,  0.542326210000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 68    coordinates: [  0.878559580000000,  0.083333333333333,  0.542326210000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 69    coordinates: [  0.378559580000000,  0.416666666666667,  0.542326210000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 70    coordinates: [  0.878559580000000,  0.416666666666667,  0.542326210000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 71    coordinates: [  0.378559580000000,  0.750000000000000,  0.542326210000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 72    coordinates: [  0.878559580000000,  0.750000000000000,  0.542326210000000 ]    mass: 14.006700    reduced_to: 67  - symbol: Ba # 73    coordinates: [  0.164798530000000,  0.083333333333333,  0.783175810000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 74    coordinates: [  0.664798530000000,  0.083333333333333,  0.783175810000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 75    coordinates: [  0.164798530000000,  0.416666666666667,  0.783175810000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 76    coordinates: [  0.664798530000000,  0.416666666666667,  0.783175810000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 77    coordinates: [  0.164798530000000,  0.750000000000000,  0.783175810000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 78    coordinates: [  0.664798530000000,  0.750000000000000,  0.783175810000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 79    coordinates: [  0.335201470000000,  0.250000000000000,  0.216824190000000 ]    mass: 137.327000    reduced_to: 79  - symbol: Ba # 80    coordinates: [  0.835201470000000,  0.250000000000000,  0.216824190000000 ]    mass: 137.327000    reduced_to: 79  - symbol: Ba # 81    coordinates: [  0.335201470000000,  0.583333333333333,  0.216824190000000 ]    mass: 137.327000    reduced_to: 79  - symbol: Ba # 82    coordinates: [  0.835201470000000,  0.583333333333333,  0.216824190000000 ]    mass: 137.327000    reduced_to: 79  - symbol: Ba # 83    coordinates: [  0.335201470000000,  0.916666666666667,  0.216824190000000 ]    mass: 137.327000    reduced_to: 79  - symbol: Ba # 84    coordinates: [  0.835201470000000,  0.916666666666667,  0.216824190000000 ]    mass: 137.327000    reduced_to: 79born_effective_charge:- # 1 (N)  - [ -0.865724190000000,  0.000000000000000,  0.120366800000000 ]  - [  0.000000000000000, -0.323796190000000,  0.000000000000000 ]  - [  0.003689090000000,  0.000000000000000, -2.102564650000000 ]- # 2 (N)  - [ -0.865724190000000,  0.000000000000000,  0.120366800000000 ]  - [  0.000000000000000, -0.323796190000000,  0.000000000000000 ]  - [  0.003689090000000,  0.000000000000000, -2.102564650000000 ]- # 3 (N)  - [ -2.846272470000000,  0.000000000000000,  0.034132170000000 ]  - [  0.000000000000000, -0.745137820000000,  0.000000000000000 ]  - [  0.256569850000000,  0.000000000000000, -1.010030170000000 ]- # 4 (N)  - [ -2.846272470000000,  0.000000000000000,  0.034132170000000 ]  - [  0.000000000000000, -0.745137820000000,  0.000000000000000 ]  - [  0.256569850000000,  0.000000000000000, -1.010030170000000 ]- # 5 (N)  - [  3.987546290000000,  0.000000000000000, -0.270902780000000 ]  - [  0.000000000000000, -0.099302090000000,  0.000000000000000 ]  - [ -0.653099160000000,  0.000000000000000,  0.020205310000000 ]- # 6 (N)  - [  3.987546290000000,  0.000000000000000, -0.270902780000000 ]  - [  0.000000000000000, -0.099302090000000,  0.000000000000000 ]  - [ -0.653099160000000,  0.000000000000000,  0.020205310000000 ]- # 7 (N)  - [ -2.855758070000000,  0.000000000000000,  0.340635180000000 ]  - [  0.000000000000000, -0.679477010000000,  0.000000000000000 ]  - [  0.488180260000000,  0.000000000000000, -0.555465310000000 ]- # 8 (N)  - [ -2.855758070000000,  0.000000000000000,  0.340635180000000 ]  - [  0.000000000000000, -0.679477010000000,  0.000000000000000 ]  - [  0.488180260000000,  0.000000000000000, -0.555465310000000 ]- # 9 (N)  - [ -0.385305830000000,  0.000000000000000,  0.121119390000000 ]  - [  0.000000000000000, -0.735277180000000,  0.000000000000000 ]  - [  0.018472670000000,  0.000000000000000, -2.355757150000000 ]- # 10 (N)  - [ -0.385305830000000,  0.000000000000000,  0.121119390000000 ]  - [  0.000000000000000, -0.735277180000000,  0.000000000000000 ]  - [  0.018472670000000,  0.000000000000000, -2.355757150000000 ]- # 11 (N)  - [ -0.117081690000000,  0.000000000000000, -0.178536400000000 ]  - [  0.000000000000000, -0.109465450000000,  0.000000000000000 ]  - [  0.011903240000000,  0.000000000000000,  3.118303390000000 ]- # 12 (N)  - [ -0.117081690000000,  0.000000000000000, -0.178536400000000 ]  - [  0.000000000000000, -0.109465450000000,  0.000000000000000 ]  - [  0.011903240000000,  0.000000000000000,  3.118303390000001 ]- # 13 (Ba)  - [  3.082595960000000,  0.000000000000000, -0.166814360000000 ]  - [  0.000000000000000,  2.692455750000000,  0.000000000000000 ]  - [ -0.125715960000000,  0.000000000000000,  2.885308580000000 ]- # 14 (Ba)  - [  3.082595960000000,  0.000000000000000, -0.166814360000000 ]  - [  0.000000000000000,  2.692455750000000,  0.000000000000000 ]  - [ -0.125715960000000,  0.000000000000000,  2.885308580000000 ]dielectric_constant:  - [  3.571844370000000,  0.000000000000000, -0.184964140000000 ]  - [  0.000000000000000,  2.499755730000000,  0.000000000000000 ]  - [ -0.184964860000000,  0.000000000000000,  3.381595830000000 ]displacements:- atom:    1  displacement:    [   0.0099999882667359,  0.0000000000000000, -0.0000153187840611 ]  forces:  - [  -0.0535884300000000,  0.0000000000000000, -0.0037783300000000 ]  - [   0.0012058900000000,  0.0000000000000000, -0.0003177000000000 ]  - [  -0.0003000800000000, -0.0000080300000000, -0.0002850500000000 ]  - [  -0.0001017500000000, -0.0000034700000000, -0.0002747200000000 ]  - [  -0.0003000800000000,  0.0000080300000000, -0.0002850500000000 ]  - [  -0.0001017500000000,  0.0000034700000000, -0.0002747200000000 ]  - [   0.0002411500000000,  0.0000284900000000,  0.0024000900000000 ]  - [   0.0002311400000000, -0.0000341400000000, -0.0016662500000000 ]  - [   0.0001896200000000,  0.0000000000000000,  0.0002800300000000 ]  - 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