# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5afe231f-1fad-45dd-8e06-f6107a817541/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 Ba2NbN3 / C2/c (15) / materials id 17024](https://mdr.nims.go.jp/datasets/39b1ee51-ddcc-47f7-928a-732e97ea4b8a)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.078185660000000,    -5.890977215000000,    -0.009143455000000 ] # a  - [     3.078185660000000,     5.890977215000000,    -0.009143455000000 ] # b  - [    -0.339699580000000,     0.000000000000000,    13.205506670000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.690819220000000,  0.869578960000000,  0.952408190000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.130421040000000,  0.309180780000000,  0.547591810000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.309180780000000,  0.130421040000000,  0.047591810000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.869578960000000,  0.690819220000000,  0.452408190000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.995538700000000,  0.004461300000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.004461300000000,  0.995538700000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.428167960000000,  0.571832040000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.162147710000000,  0.477707290000000,  0.128576180000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.477707290000000,  0.162147710000000,  0.628576180000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.837852290000000,  0.522292710000000,  0.871423820000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.522292710000000,  0.837852290000000,  0.371423820000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.571832040000000,  0.428167960000000,  0.250000000000000 ]    mass: 14.006700  - symbol: Nb # 13    coordinates: [  0.734858110000000,  0.738908670000000,  0.333921340000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.265141890000000,  0.261091330000000,  0.666078660000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.261091330000000,  0.265141890000000,  0.166078660000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.738908670000000,  0.734858110000000,  0.833921340000000 ]    mass: 92.906380  - symbol: Ba # 17    coordinates: [  0.556685580000000,  0.955350360000000,  0.143587140000000 ]    mass: 137.327000  - symbol: Ba # 18    coordinates: [  0.955350360000000,  0.556685580000000,  0.643587140000000 ]    mass: 137.327000  - symbol: Ba # 19    coordinates: [  0.443314420000000,  0.044649640000000,  0.856412860000000 ]    mass: 137.327000  - symbol: Ba # 20    coordinates: [  0.044649640000000,  0.443314420000000,  0.356412860000000 ]    mass: 137.327000  - symbol: Ba # 21    coordinates: [  0.645721510000000,  0.872735150000000,  0.576961460000000 ]    mass: 137.327000  - symbol: Ba # 22    coordinates: [  0.127264850000000,  0.354278490000000,  0.923038540000000 ]    mass: 137.327000  - symbol: Ba # 23    coordinates: [  0.354278490000000,  0.127264850000000,  0.423038540000000 ]    mass: 137.327000  - symbol: Ba # 24    coordinates: [  0.872735150000000,  0.645721510000000,  0.076961460000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.162445759812449,    -0.084875561685567,     0.004178768581931 ] # a*  - [     0.162445759812449,     0.084875561685567,     0.004178768581931 ] # b*  - [     0.000224953957755,     0.000000000000000,     0.075731771734054 ] # c*unit_cell:  lattice:  - [     6.156371320000000,     0.000000000000000,    -0.018286910000000 ] # a  - [     0.000000000000000,    11.781954430000001,     0.000000000000000 ] # b  - [    -0.339699580000000,     0.000000000000000,    13.205506670000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.780199090000000,  0.089379870000000,  0.952408190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.219800910000000,  0.089379870000000,  0.547591810000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.719800910000000,  0.410620130000000,  0.047591810000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.280199090000000,  0.410620130000000,  0.452408190000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.004461300000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.500000000000000,  0.495538700000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.500000000000000,  0.071832040000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.319927500000000,  0.157779790000000,  0.128576180000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.819927500000000,  0.342220210000000,  0.628576180000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.180072500000000,  0.342220210000000,  0.871423820000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.680072500000000,  0.157779790000000,  0.371423820000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.000000000000000,  0.428167960000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.280199090000000,  0.589379870000000,  0.952408190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.719800910000000,  0.589379870000000,  0.547591810000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.219800910000000,  0.910620130000000,  0.047591810000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.780199090000000,  0.910620130000000,  0.452408190000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.500000000000000,  0.504461300000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.000000000000000,  0.995538700000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 19    coordinates: [  0.000000000000000,  0.571832040000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 20    coordinates: [  0.819927500000000,  0.657779790000000,  0.128576180000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 21    coordinates: [  0.319927500000000,  0.842220210000000,  0.628576180000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 22    coordinates: [  0.680072500000000,  0.842220210000000,  0.871423820000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 23    coordinates: [  0.180072500000000,  0.657779790000000,  0.371423820000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 24    coordinates: [  0.500000000000000,  0.928167960000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 12  - symbol: Nb # 25    coordinates: [  0.736883390000000,  0.002025280000000,  0.333921340000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.763116610000000,  0.497974720000000,  0.666078660000000 ]    mass: 92.906380    reduced_to: 26  - symbol: Nb # 27    coordinates: [  0.263116610000000,  0.002025280000000,  0.166078660000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.236883390000000,  0.497974720000000,  0.833921340000000 ]    mass: 92.906380    reduced_to: 28  - symbol: Nb # 29    coordinates: [  0.236883390000000,  0.502025280000000,  0.333921340000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 30    coordinates: [  0.263116610000000,  0.997974720000000,  0.666078660000000 ]    mass: 92.906380    reduced_to: 26  - symbol: Nb # 31    coordinates: [  0.763116610000000,  0.502025280000000,  0.166078660000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 32    coordinates: [  0.736883390000000,  0.997974720000000,  0.833921340000000 ]    mass: 92.906380    reduced_to: 28  - symbol: Ba # 33    coordinates: [  0.756017970000000,  0.199332390000000,  0.143587140000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.256017970000000,  0.300667610000000,  0.643587140000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 35    coordinates: [  0.743982030000000,  0.300667610000000,  0.856412860000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 36    coordinates: [  0.243982030000000,  0.199332390000000,  0.356412860000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 37    coordinates: [  0.759228330000000,  0.113506820000000,  0.576961460000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.240771670000000,  0.113506820000000,  0.923038540000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 39    coordinates: [  0.740771670000000,  0.386493180000000,  0.423038540000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 40    coordinates: [  0.259228330000000,  0.386493180000000,  0.076961460000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.256017970000000,  0.699332390000000,  0.143587140000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 42    coordinates: [  0.756017970000000,  0.800667610000000,  0.643587140000000 ]    mass: 137.327000    reduced_to: 34  - symbol: Ba # 43    coordinates: [  0.243982030000000,  0.800667610000000,  0.856412860000000 ]    mass: 137.327000    reduced_to: 35  - symbol: Ba # 44    coordinates: [  0.743982030000000,  0.699332390000000,  0.356412860000000 ]    mass: 137.327000    reduced_to: 36  - symbol: Ba # 45    coordinates: [  0.259228330000000,  0.613506820000000,  0.576961460000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 46    coordinates: [  0.740771670000000,  0.613506820000000,  0.923038540000000 ]    mass: 137.327000    reduced_to: 38  - symbol: Ba # 47    coordinates: [  0.240771670000000,  0.886493180000000,  0.423038540000000 ]    mass: 137.327000    reduced_to: 39  - symbol: Ba # 48    coordinates: [  0.759228330000000,  0.886493180000000,  0.076961460000000 ]    mass: 137.327000    reduced_to: 40supercell:  lattice:  - [    12.312742640000000,     0.000000000000000,    -0.036573820000000 ] # a  - [     0.000000000000000,    11.781954430000001,     0.000000000000000 ] # b  - [    -0.339699580000000,     0.000000000000000,    13.205506670000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.390099545000000,  0.089379870000000,  0.952408190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.890099545000000,  0.089379870000000,  0.952408190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.109900455000000,  0.089379870000000,  0.547591810000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.609900455000000,  0.089379870000000,  0.547591810000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 5    coordinates: [  0.359900455000000,  0.410620130000000,  0.047591810000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.859900455000000,  0.410620130000000,  0.047591810000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.140099545000000,  0.410620130000000,  0.452408190000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.640099545000000,  0.410620130000000,  0.452408190000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 9    coordinates: [  0.000000000000000,  0.004461300000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.500000000000000,  0.004461300000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.250000000000000,  0.495538700000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.750000000000000,  0.495538700000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 13    coordinates: [  0.250000000000000,  0.071832040000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.750000000000000,  0.071832040000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 15    coordinates: [  0.159963750000000,  0.157779790000000,  0.128576180000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.659963750000000,  0.157779790000000,  0.128576180000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 17    coordinates: [  0.409963750000000,  0.342220210000000,  0.628576180000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.909963750000000,  0.342220210000000,  0.628576180000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.090036250000000,  0.342220210000000,  0.871423820000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.590036250000000,  0.342220210000000,  0.871423820000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 21    coordinates: [  0.340036250000000,  0.157779790000000,  0.371423820000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.840036250000000,  0.157779790000000,  0.371423820000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 23    coordinates: [  0.000000000000000,  0.428167960000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.500000000000000,  0.428167960000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 25    coordinates: [  0.140099545000000,  0.589379870000000,  0.952408190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.640099545000000,  0.589379870000000,  0.952408190000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 27    coordinates: [  0.359900455000000,  0.589379870000000,  0.547591810000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 28    coordinates: [  0.859900455000000,  0.589379870000000,  0.547591810000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 29    coordinates: [  0.109900455000000,  0.910620130000000,  0.047591810000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 30    coordinates: [  0.609900455000000,  0.910620130000000,  0.047591810000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 31    coordinates: [  0.390099545000000,  0.910620130000000,  0.452408190000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 32    coordinates: [  0.890099545000000,  0.910620130000000,  0.452408190000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 33    coordinates: [  0.250000000000000,  0.504461300000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 34    coordinates: [  0.750000000000000,  0.504461300000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 35    coordinates: [  0.000000000000000,  0.995538700000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 36    coordinates: [  0.500000000000000,  0.995538700000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 37    coordinates: [  0.000000000000000,  0.571832040000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 38    coordinates: [  0.500000000000000,  0.571832040000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 39    coordinates: [  0.409963750000000,  0.657779790000000,  0.128576180000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 40    coordinates: [  0.909963750000000,  0.657779790000000,  0.128576180000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 41    coordinates: [  0.159963750000000,  0.842220210000000,  0.628576180000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 42    coordinates: [  0.659963750000000,  0.842220210000000,  0.628576180000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 43    coordinates: [  0.340036250000000,  0.842220210000000,  0.871423820000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 44    coordinates: [  0.840036250000000,  0.842220210000000,  0.871423820000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 45    coordinates: [  0.090036250000000,  0.657779790000000,  0.371423820000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 46    coordinates: [  0.590036250000000,  0.657779790000000,  0.371423820000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 47    coordinates: [  0.250000000000000,  0.928167960000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 48    coordinates: [  0.750000000000000,  0.928167960000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 23  - symbol: Nb # 49    coordinates: [  0.368441695000000,  0.002025280000000,  0.333921340000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 50    coordinates: [  0.868441695000000,  0.002025280000000,  0.333921340000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 51    coordinates: [  0.381558305000000,  0.497974720000000,  0.666078660000000 ]    mass: 92.906380    reduced_to: 51  - symbol: Nb # 52    coordinates: [  0.881558305000000,  0.497974720000000,  0.666078660000000 ]    mass: 92.906380    reduced_to: 51  - symbol: Nb # 53    coordinates: [  0.131558305000000,  0.002025280000000,  0.166078660000000 ]    mass: 92.906380    reduced_to: 53  - symbol: Nb # 54    coordinates: [  0.631558305000000,  0.002025280000000,  0.166078660000000 ]    mass: 92.906380    reduced_to: 53  - symbol: Nb # 55    coordinates: [  0.118441695000000,  0.497974720000000,  0.833921340000000 ]    mass: 92.906380    reduced_to: 55  - symbol: Nb # 56    coordinates: [  0.618441695000000,  0.497974720000000,  0.833921340000000 ]    mass: 92.906380    reduced_to: 55  - symbol: Nb # 57    coordinates: [  0.118441695000000,  0.502025280000000,  0.333921340000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 58    coordinates: [  0.618441695000000,  0.502025280000000,  0.333921340000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 59    coordinates: [  0.131558305000000,  0.997974720000000,  0.666078660000000 ]    mass: 92.906380    reduced_to: 51  - symbol: Nb # 60    coordinates: [  0.631558305000000,  0.997974720000000,  0.666078660000000 ]    mass: 92.906380    reduced_to: 51  - symbol: Nb # 61    coordinates: [  0.381558305000000,  0.502025280000000,  0.166078660000000 ]    mass: 92.906380    reduced_to: 53  - symbol: Nb # 62    coordinates: [  0.881558305000000,  0.502025280000000,  0.166078660000000 ]    mass: 92.906380    reduced_to: 53  - 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