# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e76794d-5845-43e5-ad5b-3e697afc41b6/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 LaWN3 / R3m (160) / materials id 989601](https://mdr.nims.go.jp/datasets/e2dd4b55-ef41-4b04-9c29-9a6700e45a64)

## 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: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.819868080000003,     1.628051596666665,     2.315179656666664 ] # a  - [    -2.819868079999997,     1.628051596666665,     2.315179656666664 ] # b  - [     0.000000000000003,    -3.256103193333335,     2.315179656666664 ] # c  points:  - symbol: La # 1    coordinates: [  0.050040330000000,  0.050040340000002,  0.050040330000000 ]    mass: 138.905470  - symbol: W  # 2    coordinates: [  0.553353250000000,  0.553353260000001,  0.553353250000000 ]    mass: 183.840000  - symbol: N  # 3    coordinates: [  0.083604870000000,  0.594005770000000,  0.594005760000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.594005760000000,  0.083604880000000,  0.594005760000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.594005760000000,  0.594005770000000,  0.083604870000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.177313259278427,     0.102371857874717,     0.143977307494684 ] # a*  - [    -0.177313259278427,     0.102371857874717,     0.143977307494684 ] # b*  - [     0.000000000000000,    -0.204743715749435,     0.143977307494684 ] # c*unit_cell:  lattice:  - [     5.639736160000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.819868080000000,     4.884154790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.945538970000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.716707000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.050040340000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.383373670000000 ]    mass: 138.905470    reduced_to: 1  - symbol: W  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.220019920000000 ]    mass: 183.840000    reduced_to: 4  - symbol: W  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.553353250000000 ]    mass: 183.840000    reduced_to: 4  - symbol: W  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.886686580000000 ]    mass: 183.840000    reduced_to: 4  - symbol: N  # 7    coordinates: [  0.993066070000000,  0.496533040000000,  0.090538800000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.503466960000000,  0.496533040000000,  0.090538800000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.503466960000000,  0.006933930000000,  0.090538800000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.659732740000000,  0.829866370000000,  0.423872140000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 11    coordinates: [  0.170133630000000,  0.829866370000000,  0.423872140000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 12    coordinates: [  0.170133630000000,  0.340267260000000,  0.423872140000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 13    coordinates: [  0.326399410000000,  0.163199700000000,  0.757205470000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 14    coordinates: [  0.836800300000000,  0.163199700000000,  0.757205470000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 15    coordinates: [  0.836800300000000,  0.673600590000000,  0.757205470000000 ]    mass: 14.006700    reduced_to: 9supercell:  lattice:  - [    11.279472320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.639736160000000,     9.768309580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.891077940000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.358353500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.358353500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.358353500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.358353500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.858353500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.858353500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.858353500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.858353500000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.025020170000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.025020170000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.025020170000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.025020170000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.525020170000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.525020170000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.525020170000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.525020170000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.191686835000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.191686835000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.191686835000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.191686835000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.691686835000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.691686835000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.691686835000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.691686835000000 ]    mass: 138.905470    reduced_to: 1  - symbol: W  # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.110009960000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.110009960000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.110009960000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.110009960000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.610009960000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.610009960000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.610009960000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.610009960000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.276676625000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.276676625000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.276676625000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.276676625000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.776676625000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.776676625000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.776676625000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.776676625000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.443343290000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.443343290000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.443343290000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.443343290000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.943343290000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.943343290000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.943343290000000 ]    mass: 183.840000    reduced_to: 25  - symbol: W  # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.943343290000000 ]    mass: 183.840000    reduced_to: 25  - symbol: N  # 49    coordinates: [  0.496533035000000,  0.248266520000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.996533035000000,  0.248266520000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.496533035000000,  0.748266520000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 52    coordinates: [  0.996533035000000,  0.748266520000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 53    coordinates: [  0.496533035000000,  0.248266520000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 54    coordinates: [  0.996533035000000,  0.248266520000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 55    coordinates: [  0.496533035000000,  0.748266520000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 56    coordinates: [  0.996533035000000,  0.748266520000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 57    coordinates: [  0.251733480000000,  0.248266520000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.751733480000000,  0.248266520000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 59    coordinates: [  0.251733480000000,  0.748266520000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 60    coordinates: [  0.751733480000000,  0.748266520000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 61    coordinates: [  0.251733480000000,  0.248266520000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 62    coordinates: [  0.751733480000000,  0.248266520000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 63    coordinates: [  0.251733480000000,  0.748266520000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 64    coordinates: [  0.751733480000000,  0.748266520000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 65    coordinates: [  0.251733480000000,  0.003466965000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 66    coordinates: [  0.751733480000000,  0.003466965000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 67    coordinates: [  0.251733480000000,  0.503466965000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 68    coordinates: [  0.751733480000000,  0.503466965000000,  0.045269400000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 69    coordinates: [  0.251733480000000,  0.003466965000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 70    coordinates: [  0.751733480000000,  0.003466965000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 71    coordinates: [  0.251733480000000,  0.503466965000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 72    coordinates: [  0.751733480000000,  0.503466965000000,  0.545269400000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 73    coordinates: [  0.329866370000000,  0.414933185000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 74    coordinates: [  0.829866370000000,  0.414933185000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 75    coordinates: [  0.329866370000000,  0.914933185000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 76    coordinates: [  0.829866370000000,  0.914933185000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 77    coordinates: [  0.329866370000000,  0.414933185000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 78    coordinates: [  0.829866370000000,  0.414933185000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 79    coordinates: [  0.329866370000000,  0.914933185000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 80    coordinates: [  0.829866370000000,  0.914933185000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 81    coordinates: [  0.085066815000000,  0.414933185000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 82    coordinates: [  0.585066815000000,  0.414933185000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 83    coordinates: [  0.085066815000000,  0.914933185000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 84    coordinates: [  0.585066815000000,  0.914933185000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 85    coordinates: [  0.085066815000000,  0.414933185000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 86    coordinates: [  0.585066815000000,  0.414933185000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 87    coordinates: [  0.085066815000000,  0.914933185000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 88    coordinates: [  0.585066815000000,  0.914933185000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 89    coordinates: [  0.085066815000000,  0.170133630000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 90    coordinates: [  0.585066815000000,  0.170133630000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 91    coordinates: [  0.085066815000000,  0.670133630000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 92    coordinates: [  0.585066815000000,  0.670133630000000,  0.211936070000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 93    coordinates: [  0.085066815000000,  0.170133630000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 94    coordinates: [  0.585066815000000,  0.170133630000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 95    coordinates: [  0.085066815000000,  0.670133630000000,  0.711936070000000 ]    mass: 14.006700    reduced_to: 65  - 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symbol: N  # 120    coordinates: [  0.918400150000000,  0.836800295000000,  0.878602735000000 ]    mass: 14.006700    reduced_to: 65born_effective_charge:- # 1 (La)  - [  4.604582630000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.604582630000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.213720600000000 ]- # 2 (W)  - [ 10.307022920000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, 10.307022920000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  6.964356860000000 ]- # 3 (N)  - [ -5.973818640000000, -1.737737930000000, -1.610884020000000 ]  - [ -1.737737930000000, -3.967251720000000, -0.930044330000000 ]  - [ -1.461166120000000, -0.843604650000000, -3.726025820000000 ]- # 4 (N)  - [ -5.973818642499782,  1.737737931971130,  1.610884027216962 ]  - [  1.737737925142363, -3.967251717500214, -0.930044317499856 ]  - [  1.461166116932945, -0.843604655312308, -3.726025820000004 ]- # 5 (N)  - [ -2.963968257500216,  0.000000003150443, -0.000000007216962 ]  - 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