# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a24c6a52-3adc-42f5-93af-3414f1e73dfb/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 Ba2Li3NbN4 / C2/c (15) / materials id 567658](https://mdr.nims.go.jp/datasets/5b5a6e5f-76ab-4143-80e4-e67dbd9db415)

## 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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.620121285000000,    -2.808723025000000,    -0.000316040000000 ] # a  - [     5.620121285000000,     2.808723025000000,    -0.000316040000000 ] # b  - [    -5.312584310000000,     0.000000000000000,     9.617929800000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.945670660000000,  0.364111800000000,  0.613866310000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.364111800000000,  0.945670660000000,  0.113866310000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.054329340000000,  0.635888200000000,  0.386133690000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.635888200000000,  0.054329340000000,  0.886133690000000 ]    mass: 137.327000  - symbol: Li # 5    coordinates: [  0.474485280000000,  0.869185960000000,  0.536819000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.130814040000000,  0.525514720000000,  0.963181000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.622535300000000,  0.377464700000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.869185960000000,  0.474485280000000,  0.036819000000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.377464700000000,  0.622535300000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.525514720000000,  0.130814040000000,  0.463181000000000 ]    mass: 6.941000  - symbol: Nb # 11    coordinates: [  0.857821750000000,  0.142178250000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.142178250000000,  0.857821750000000,  0.750000000000000 ]    mass: 92.906380  - symbol: N  # 13    coordinates: [  0.072426140000000,  0.208547440000000,  0.887054770000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.208547440000000,  0.072426140000000,  0.387054770000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.727572480000000,  0.422635320000000,  0.158925590000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.927573860000000,  0.791452560000000,  0.112945230000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.422635320000000,  0.727572480000000,  0.658925590000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.272427520000000,  0.577364680000000,  0.841074410000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.577364680000000,  0.272427520000000,  0.341074410000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.791452560000000,  0.927573860000000,  0.612945230000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.088968815050597,    -0.178016840945006,     0.049143042291397 ] # a*  - [     0.088968815050597,     0.178016840945006,     0.049143042291397 ] # b*  - [     0.000005846934817,     0.000000000000000,     0.103975708195975 ] # c*unit_cell:  lattice:  - [    11.240242569999999,     0.000000000000000,    -0.000632080000000 ] # a  - [     0.000000000000000,     5.617446050000000,     0.000000000000000 ] # b  - [    -5.312584310000000,     0.000000000000000,     9.617929800000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.154891230000000,  0.209220570000000,  0.613866310000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.154891230000000,  0.790779430000000,  0.113866310000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.345108770000000,  0.290779430000000,  0.386133690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.345108770000000,  0.709220570000000,  0.886133690000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.654891230000000,  0.709220570000000,  0.613866310000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.654891230000000,  0.290779430000000,  0.113866310000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.845108770000000,  0.790779430000000,  0.386133690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.845108770000000,  0.209220570000000,  0.886133690000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Li # 9    coordinates: [  0.171835620000000,  0.697350340000000,  0.536819000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.328164380000000,  0.197350340000000,  0.963181000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.877464700000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.171835620000000,  0.302649660000000,  0.036819000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.622535300000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.328164380000000,  0.802649660000000,  0.463181000000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.671835620000000,  0.197350340000000,  0.536819000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 16    coordinates: [  0.828164380000000,  0.697350340000000,  0.963181000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.377464700000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 18    coordinates: [  0.671835620000000,  0.802649660000000,  0.036819000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 19    coordinates: [  0.500000000000000,  0.122535300000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 20    coordinates: [  0.828164380000000,  0.302649660000000,  0.463181000000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Nb # 21    coordinates: [  0.000000000000000,  0.142178250000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.500000000000000,  0.357821750000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 22  - symbol: Nb # 23    coordinates: [  0.500000000000000,  0.642178250000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 24    coordinates: [  0.000000000000000,  0.857821750000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 22  - symbol: N  # 25    coordinates: [  0.640486790000000,  0.568060650000000,  0.887054770000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.140486790000000,  0.931939350000000,  0.387054770000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.075103900000000,  0.347531420000000,  0.158925590000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.859513210000000,  0.931939350000000,  0.112945230000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.575103900000000,  0.152468580000000,  0.658925590000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.424896100000000,  0.152468580000000,  0.841074410000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.924896100000000,  0.347531420000000,  0.341074410000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.359513210000000,  0.568060650000000,  0.612945230000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 33    coordinates: [  0.140486790000000,  0.068060650000000,  0.887054770000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 34    coordinates: [  0.640486790000000,  0.431939350000000,  0.387054770000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 35    coordinates: [  0.575103900000000,  0.847531420000000,  0.158925590000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 36    coordinates: [  0.359513210000000,  0.431939350000000,  0.112945230000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 37    coordinates: [  0.075103900000000,  0.652468580000000,  0.658925590000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 38    coordinates: [  0.924896100000000,  0.652468580000000,  0.841074410000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 39    coordinates: [  0.424896100000000,  0.847531420000000,  0.341074410000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 40    coordinates: [  0.859513210000000,  0.068060650000000,  0.612945230000000 ]    mass: 14.006700    reduced_to: 32supercell:  lattice:  - [    11.240242569999999,     0.000000000000000,    -0.000632080000000 ] # a  - [     0.000000000000000,    11.234892100000000,     0.000000000000000 ] # b  - [    -5.312584310000000,     0.000000000000000,     9.617929800000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.154891230000000,  0.104610285000000,  0.613866310000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.154891230000000,  0.604610285000000,  0.613866310000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.154891230000000,  0.395389715000000,  0.113866310000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.154891230000000,  0.895389715000000,  0.113866310000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.345108770000000,  0.145389715000000,  0.386133690000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.345108770000000,  0.645389715000000,  0.386133690000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.345108770000000,  0.354610285000000,  0.886133690000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.345108770000000,  0.854610285000000,  0.886133690000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.654891230000000,  0.354610285000000,  0.613866310000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.654891230000000,  0.854610285000000,  0.613866310000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.654891230000000,  0.145389715000000,  0.113866310000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.654891230000000,  0.645389715000000,  0.113866310000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.845108770000000,  0.395389715000000,  0.386133690000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.845108770000000,  0.895389715000000,  0.386133690000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.845108770000000,  0.104610285000000,  0.886133690000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.845108770000000,  0.604610285000000,  0.886133690000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Li # 17    coordinates: [  0.171835620000000,  0.348675170000000,  0.536819000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.171835620000000,  0.848675170000000,  0.536819000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.328164380000000,  0.098675170000000,  0.963181000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.328164380000000,  0.598675170000000,  0.963181000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.500000000000000,  0.438732350000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.500000000000000,  0.938732350000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 23    coordinates: [  0.171835620000000,  0.151324830000000,  0.036819000000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.171835620000000,  0.651324830000000,  0.036819000000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.311267650000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.000000000000000,  0.811267650000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.328164380000000,  0.401324830000000,  0.463181000000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 28    coordinates: [  0.328164380000000,  0.901324830000000,  0.463181000000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 29    coordinates: [  0.671835620000000,  0.098675170000000,  0.536819000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 30    coordinates: [  0.671835620000000,  0.598675170000000,  0.536819000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 31    coordinates: [  0.828164380000000,  0.348675170000000,  0.963181000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 32    coordinates: [  0.828164380000000,  0.848675170000000,  0.963181000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 33    coordinates: [  0.000000000000000,  0.188732350000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 34    coordinates: [  0.000000000000000,  0.688732350000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 35    coordinates: [  0.671835620000000,  0.401324830000000,  0.036819000000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 36    coordinates: [  0.671835620000000,  0.901324830000000,  0.036819000000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 37    coordinates: [  0.500000000000000,  0.061267650000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 38    coordinates: [  0.500000000000000,  0.561267650000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 39    coordinates: [  0.828164380000000,  0.151324830000000,  0.463181000000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 40    coordinates: [  0.828164380000000,  0.651324830000000,  0.463181000000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Nb # 41    coordinates: [  0.000000000000000,  0.071089125000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 42    coordinates: [  0.000000000000000,  0.571089125000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 43    coordinates: [  0.500000000000000,  0.178910875000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 43  - symbol: Nb # 44    coordinates: [  0.500000000000000,  0.678910875000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 43  - symbol: Nb # 45    coordinates: [  0.500000000000000,  0.321089125000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 46    coordinates: [  0.500000000000000,  0.821089125000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 47    coordinates: [  0.000000000000000,  0.428910875000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 43  - symbol: Nb # 48    coordinates: [  0.000000000000000,  0.928910875000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 43  - symbol: N  # 49    coordinates: [  0.640486790000000,  0.284030325000000,  0.887054770000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.640486790000000,  0.784030325000000,  0.887054770000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.140486790000000,  0.465969675000000,  0.387054770000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.140486790000000,  0.965969675000000,  0.387054770000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 53    coordinates: [  0.075103900000000,  0.173765710000000,  0.158925590000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.075103900000000,  0.673765710000000,  0.158925590000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 55    coordinates: [  0.859513210000000,  0.465969675000000,  0.112945230000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.859513210000000,  0.965969675000000,  0.112945230000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.575103900000000,  0.076234290000000,  0.658925590000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.575103900000000,  0.576234290000000,  0.658925590000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 59    coordinates: [  0.424896100000000,  0.076234290000000,  0.841074410000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 60    coordinates: [  0.424896100000000,  0.576234290000000,  0.841074410000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 61    coordinates: [  0.924896100000000,  0.173765710000000,  0.341074410000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.924896100000000,  0.673765710000000,  0.341074410000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 63    coordinates: [  0.359513210000000,  0.284030325000000,  0.612945230000000 ]    mass: 14.006700    reduced_to: 63  - symbol: N  # 64    coordinates: [  0.359513210000000,  0.784030325000000,  0.612945230000000 ]    mass: 14.006700    reduced_to: 63  - symbol: N  # 65    coordinates: [  0.140486790000000,  0.034030325000000,  0.887054770000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 66    coordinates: [  0.140486790000000,  0.534030325000000,  0.887054770000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 67    coordinates: [  0.640486790000000,  0.215969675000000,  0.387054770000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 68    coordinates: [  0.640486790000000,  0.715969675000000,  0.387054770000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 69    coordinates: [  0.575103900000000,  0.423765710000000,  0.158925590000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 70    coordinates: [  0.575103900000000,  0.923765710000000,  0.158925590000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 71    coordinates: [  0.359513210000000,  0.215969675000000,  0.112945230000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 72    coordinates: [  0.359513210000000,  0.715969675000000,  0.112945230000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 73    coordinates: [  0.075103900000000,  0.326234290000000,  0.658925590000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 74    coordinates: [  0.075103900000000,  0.826234290000000,  0.658925590000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 75    coordinates: [  0.924896100000000,  0.326234290000000,  0.841074410000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 76    coordinates: [  0.924896100000000,  0.826234290000000,  0.841074410000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 77    coordinates: [  0.424896100000000,  0.423765710000000,  0.341074410000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 78    coordinates: [  0.424896100000000,  0.923765710000000,  0.341074410000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 79    coordinates: [  0.859513210000000,  0.034030325000000,  0.612945230000000 ]    mass: 14.006700    reduced_to: 63  - symbol: N  # 80    coordinates: [  0.859513210000000,  0.534030325000000,  0.612945230000000 ]    mass: 14.006700    reduced_to: 63displacements:- atom:    1  displacement:    [   0.0099999999841889,  0.0000000000000000, -0.0000005623366178 ]  forces:  - [  -0.0574356400000000,  0.0000659200000000,  0.0011852600000000 ]  - 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