# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/906bd568-98c1-4ca5-b31e-f7d643159d4a/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 Ba2Li3TaN4 / C2/c (15) / materials id 573677](https://mdr.nims.go.jp/datasets/b6b4e089-be2e-4c81-8bb1-2660e561c56d)

## 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:  - [     5.615113555000000,    -2.808933440000000,     0.000224560000000 ] # a  - [     5.615113555000000,     2.808933440000000,     0.000224560000000 ] # b  - [    -5.310754810000000,     0.000000000000000,     9.617549179999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.366553840000000,  0.941863160000000,  0.113304060000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.633446160000000,  0.058136840000000,  0.886695940000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.058136840000000,  0.633446160000000,  0.386695940000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.941863160000000,  0.366553840000000,  0.613304060000000 ]    mass: 137.327000  - symbol: Li # 5    coordinates: [  0.378993670000000,  0.621006330000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.621006330000000,  0.378993670000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.873844940000000,  0.472639920000000,  0.038585460000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.527360080000000,  0.126155060000000,  0.461414540000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.472639920000000,  0.873844940000000,  0.538585460000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.126155060000000,  0.527360080000000,  0.961414540000000 ]    mass: 6.941000  - symbol: Ta # 11    coordinates: [  0.859763040000000,  0.140236960000000,  0.250000000000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.140236960000000,  0.859763040000000,  0.750000000000000 ]    mass: 180.947880  - symbol: N  # 13    coordinates: [  0.791741490000000,  0.929162190000000,  0.613630470000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.580531760000000,  0.268850300000000,  0.340304240000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.419468240000000,  0.731149700000000,  0.659695760000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.731149700000000,  0.419468240000000,  0.159695760000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.929162190000000,  0.791741490000000,  0.113630470000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.268850300000000,  0.580531760000000,  0.840304240000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.208258510000000,  0.070837810000000,  0.386369530000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.070837810000000,  0.208258510000000,  0.886369530000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.089043427822561,    -0.178003505843129,     0.049169263786136 ] # a*  - [     0.089043427822561,     0.178003505843129,     0.049169263786136 ] # b*  - [    -0.000004158147107,     0.000000000000000,     0.103974297233617 ] # c*unit_cell:  lattice:  - [    11.230227110000000,     0.000000000000000,     0.000449120000000 ] # a  - [     0.000000000000000,     5.617866880000000,     0.000000000000000 ] # b  - [    -5.310754810000000,     0.000000000000000,     9.617549179999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.154208500000000,  0.787654660000000,  0.113304060000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.345791500000000,  0.712345340000000,  0.886695940000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.345791500000000,  0.287654660000000,  0.386695940000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.154208500000000,  0.212345340000000,  0.613304060000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.654208500000000,  0.287654660000000,  0.113304060000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.845791500000000,  0.212345340000000,  0.886695940000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.845791500000000,  0.787654660000000,  0.386695940000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.654208500000000,  0.712345340000000,  0.613304060000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.621006330000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.878993670000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.173242430000000,  0.299397490000000,  0.038585460000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.326757570000000,  0.799397490000000,  0.461414540000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.173242430000000,  0.700602510000000,  0.538585460000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.326757570000000,  0.200602510000000,  0.961414540000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.500000000000000,  0.121006330000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.378993670000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 17    coordinates: [  0.673242430000000,  0.799397490000000,  0.038585460000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 18    coordinates: [  0.826757570000000,  0.299397490000000,  0.461414540000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 19    coordinates: [  0.673242430000000,  0.200602510000000,  0.538585460000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 20    coordinates: [  0.826757570000000,  0.700602510000000,  0.961414540000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Ta # 21    coordinates: [  0.000000000000000,  0.140236960000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.500000000000000,  0.359763040000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 22  - symbol: Ta # 23    coordinates: [  0.500000000000000,  0.640236960000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 24    coordinates: [  0.000000000000000,  0.859763040000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 22  - symbol: N  # 25    coordinates: [  0.360451840000000,  0.568710350000000,  0.613630470000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.924691030000000,  0.344159270000000,  0.340304240000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.575308970000000,  0.155840730000000,  0.659695760000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.075308970000000,  0.344159270000000,  0.159695760000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.860451840000000,  0.931289650000000,  0.113630470000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.424691030000000,  0.155840730000000,  0.840304240000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.139548160000000,  0.931289650000000,  0.386369530000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.639548160000000,  0.568710350000000,  0.886369530000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 33    coordinates: [  0.860451840000000,  0.068710350000000,  0.613630470000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 34    coordinates: [  0.424691030000000,  0.844159270000000,  0.340304240000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 35    coordinates: [  0.075308970000000,  0.655840730000000,  0.659695760000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 36    coordinates: [  0.575308970000000,  0.844159270000000,  0.159695760000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 37    coordinates: [  0.360451840000000,  0.431289650000000,  0.113630470000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 38    coordinates: [  0.924691030000000,  0.655840730000000,  0.840304240000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 39    coordinates: [  0.639548160000000,  0.431289650000000,  0.386369530000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 40    coordinates: [  0.139548160000000,  0.068710350000000,  0.886369530000000 ]    mass: 14.006700    reduced_to: 32supercell:  lattice:  - [    11.230227110000000,     0.000000000000000,     0.000449120000000 ] # a  - [     0.000000000000000,    11.235733760000000,     0.000000000000000 ] # b  - [    -5.310754810000000,     0.000000000000000,     9.617549179999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.154208500000000,  0.393827330000000,  0.113304060000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.154208500000000,  0.893827330000000,  0.113304060000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.345791500000000,  0.356172670000000,  0.886695940000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.345791500000000,  0.856172670000000,  0.886695940000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.345791500000000,  0.143827330000000,  0.386695940000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.345791500000000,  0.643827330000000,  0.386695940000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.154208500000000,  0.106172670000000,  0.613304060000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.154208500000000,  0.606172670000000,  0.613304060000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.654208500000000,  0.143827330000000,  0.113304060000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.654208500000000,  0.643827330000000,  0.113304060000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.845791500000000,  0.106172670000000,  0.886695940000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.845791500000000,  0.606172670000000,  0.886695940000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.845791500000000,  0.393827330000000,  0.386695940000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.845791500000000,  0.893827330000000,  0.386695940000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.654208500000000,  0.356172670000000,  0.613304060000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.654208500000000,  0.856172670000000,  0.613304060000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.310503165000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.000000000000000,  0.810503165000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.500000000000000,  0.439496835000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.500000000000000,  0.939496835000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.173242430000000,  0.149698745000000,  0.038585460000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.173242430000000,  0.649698745000000,  0.038585460000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 23    coordinates: [  0.326757570000000,  0.399698745000000,  0.461414540000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.326757570000000,  0.899698745000000,  0.461414540000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 25    coordinates: [  0.173242430000000,  0.350301255000000,  0.538585460000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.173242430000000,  0.850301255000000,  0.538585460000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.326757570000000,  0.100301255000000,  0.961414540000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 28    coordinates: [  0.326757570000000,  0.600301255000000,  0.961414540000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 29    coordinates: [  0.500000000000000,  0.060503165000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 30    coordinates: [  0.500000000000000,  0.560503165000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 31    coordinates: [  0.000000000000000,  0.189496835000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 32    coordinates: [  0.000000000000000,  0.689496835000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 33    coordinates: [  0.673242430000000,  0.399698745000000,  0.038585460000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 34    coordinates: [  0.673242430000000,  0.899698745000000,  0.038585460000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 35    coordinates: [  0.826757570000000,  0.149698745000000,  0.461414540000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 36    coordinates: [  0.826757570000000,  0.649698745000000,  0.461414540000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 37    coordinates: [  0.673242430000000,  0.100301255000000,  0.538585460000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 38    coordinates: [  0.673242430000000,  0.600301255000000,  0.538585460000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 39    coordinates: [  0.826757570000000,  0.350301255000000,  0.961414540000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 40    coordinates: [  0.826757570000000,  0.850301255000000,  0.961414540000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Ta # 41    coordinates: [  0.000000000000000,  0.070118480000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 42    coordinates: [  0.000000000000000,  0.570118480000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 43    coordinates: [  0.500000000000000,  0.179881520000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 43  - symbol: Ta # 44    coordinates: [  0.500000000000000,  0.679881520000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 43  - symbol: Ta # 45    coordinates: [  0.500000000000000,  0.320118480000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 46    coordinates: [  0.500000000000000,  0.820118480000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 47    coordinates: [  0.000000000000000,  0.429881520000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 43  - symbol: Ta # 48    coordinates: [  0.000000000000000,  0.929881520000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 43  - symbol: N  # 49    coordinates: [  0.360451840000000,  0.284355175000000,  0.613630470000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.360451840000000,  0.784355175000000,  0.613630470000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.924691030000000,  0.172079635000000,  0.340304240000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.924691030000000,  0.672079635000000,  0.340304240000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 53    coordinates: [  0.575308970000000,  0.077920365000000,  0.659695760000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.575308970000000,  0.577920365000000,  0.659695760000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 55    coordinates: [  0.075308970000000,  0.172079635000000,  0.159695760000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.075308970000000,  0.672079635000000,  0.159695760000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.860451840000000,  0.465644825000000,  0.113630470000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.860451840000000,  0.965644825000000,  0.113630470000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 59    coordinates: [  0.424691030000000,  0.077920365000000,  0.840304240000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 60    coordinates: [  0.424691030000000,  0.577920365000000,  0.840304240000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 61    coordinates: [  0.139548160000000,  0.465644825000000,  0.386369530000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.139548160000000,  0.965644825000000,  0.386369530000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 63    coordinates: [  0.639548160000000,  0.284355175000000,  0.886369530000000 ]    mass: 14.006700    reduced_to: 63  - symbol: N  # 64    coordinates: [  0.639548160000000,  0.784355175000000,  0.886369530000000 ]    mass: 14.006700    reduced_to: 63  - symbol: N  # 65    coordinates: [  0.860451840000000,  0.034355175000000,  0.613630470000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 66    coordinates: [  0.860451840000000,  0.534355175000000,  0.613630470000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 67    coordinates: [  0.424691030000000,  0.422079635000000,  0.340304240000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 68    coordinates: [  0.424691030000000,  0.922079635000000,  0.340304240000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 69    coordinates: [  0.075308970000000,  0.327920365000000,  0.659695760000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 70    coordinates: [  0.075308970000000,  0.827920365000000,  0.659695760000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 71    coordinates: [  0.575308970000000,  0.422079635000000,  0.159695760000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 72    coordinates: [  0.575308970000000,  0.922079635000000,  0.159695760000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 73    coordinates: [  0.360451840000000,  0.215644825000000,  0.113630470000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 74    coordinates: [  0.360451840000000,  0.715644825000000,  0.113630470000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 75    coordinates: [  0.924691030000000,  0.327920365000000,  0.840304240000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 76    coordinates: [  0.924691030000000,  0.827920365000000,  0.840304240000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 77    coordinates: [  0.639548160000000,  0.215644825000000,  0.386369530000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 78    coordinates: [  0.639548160000000,  0.715644825000000,  0.386369530000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 79    coordinates: [  0.139548160000000,  0.034355175000000,  0.886369530000000 ]    mass: 14.006700    reduced_to: 63  - symbol: N  # 80    coordinates: [  0.139548160000000,  0.534355175000000,  0.886369530000000 ]    mass: 14.006700    reduced_to: 63displacements:- atom:    1  displacement:    [   0.0099999999920032,  0.0000000000000000,  0.0000003999206741 ]  forces:  - [  -0.0586979500000000,  0.0005549200000000,  0.0009949500000000 ]  - 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