# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/401c5e36-d257-4f96-8d37-5548f6b23fdd/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 / C2/c (15) / materials id 989633](https://mdr.nims.go.jp/datasets/b80078d1-d633-4dfa-b03f-66154c2f0c2a)

## 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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.384282045000000,    -5.011521875000000,     0.033320050000000 ] # a  - [     5.384282045000000,     5.011521875000000,     0.033320050000000 ] # b  - [    -2.014361010000000,     0.000000000000000,     5.985971280000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.092826170000000,  0.907173830000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.310275620000000,  0.689724380000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.689724380000000,  0.310275620000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.907173830000000,  0.092826170000000,  0.750000000000000 ]    mass: 138.905470  - symbol: W  # 5    coordinates: [  0.202688510000000,  0.380722150000000,  0.247252870000000 ]    mass: 183.840000  - symbol: W  # 6    coordinates: [  0.619277850000000,  0.797311490000000,  0.252747130000000 ]    mass: 183.840000  - symbol: W  # 7    coordinates: [  0.797311490000000,  0.619277850000000,  0.752747130000000 ]    mass: 183.840000  - symbol: W  # 8    coordinates: [  0.380722150000000,  0.202688510000000,  0.747252870000000 ]    mass: 183.840000  - symbol: N  # 9    coordinates: [  0.627899870000000,  0.671922410000000,  0.495209840000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.123418350000000,  0.612059770000000,  0.358150250000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.775339930000000,  0.998188610000000,  0.346634190000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.612059770000000,  0.123418350000000,  0.858150250000000 ]    mass: 14.006700  - symbol: N  # 13    coordinates: [  0.876581650000000,  0.387940230000000,  0.641849750000000 ]    mass: 14.006700  - symbol: N  # 14    coordinates: [  0.001811390000000,  0.224660070000000,  0.153365810000000 ]    mass: 14.006700  - symbol: N  # 15    coordinates: [  0.998188610000000,  0.775339930000000,  0.846634190000000 ]    mass: 14.006700  - symbol: N  # 16    coordinates: [  0.328077590000000,  0.372100130000000,  0.004790160000000 ]    mass: 14.006700  - symbol: N  # 17    coordinates: [  0.671922410000000,  0.627899870000000,  0.995209840000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.372100130000000,  0.328077590000000,  0.504790160000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.387940230000000,  0.876581650000000,  0.141849750000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.224660070000000,  0.001811390000000,  0.653365810000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.092669908531035,    -0.099770092293571,     0.031184688635055 ] # a*  - [     0.092669908531035,     0.099770092293571,     0.031184688635055 ] # b*  - [    -0.001031667490977,     0.000000000000000,     0.166710096415780 ] # c*unit_cell:  lattice:  - [    10.768564090000000,     0.000000000000000,     0.066640100000000 ] # a  - [     0.000000000000000,    10.023043749999999,     0.000000000000000 ] # b  - [    -2.014361010000000,     0.000000000000000,     5.985971280000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.907173830000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.689724380000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.310275620000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.092826170000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.500000000000000,  0.407173830000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.500000000000000,  0.189724380000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 7    coordinates: [  0.500000000000000,  0.810275620000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 8    coordinates: [  0.500000000000000,  0.592826170000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: W  # 9    coordinates: [  0.791705330000000,  0.589016820000000,  0.247252870000000 ]    mass: 183.840000    reduced_to: 9  - symbol: W  # 10    coordinates: [  0.208294670000000,  0.589016820000000,  0.252747130000000 ]    mass: 183.840000    reduced_to: 10  - symbol: W  # 11    coordinates: [  0.208294670000000,  0.410983180000000,  0.752747130000000 ]    mass: 183.840000    reduced_to: 11  - symbol: W  # 12    coordinates: [  0.791705330000000,  0.410983180000000,  0.747252870000000 ]    mass: 183.840000    reduced_to: 12  - symbol: W  # 13    coordinates: [  0.291705330000000,  0.089016820000000,  0.247252870000000 ]    mass: 183.840000    reduced_to: 9  - symbol: W  # 14    coordinates: [  0.708294670000000,  0.089016820000000,  0.252747130000000 ]    mass: 183.840000    reduced_to: 10  - symbol: W  # 15    coordinates: [  0.708294670000000,  0.910983180000000,  0.752747130000000 ]    mass: 183.840000    reduced_to: 11  - symbol: W  # 16    coordinates: [  0.291705330000000,  0.910983180000000,  0.747252870000000 ]    mass: 183.840000    reduced_to: 12  - symbol: N  # 17    coordinates: [  0.149911140000000,  0.522011270000000,  0.495209840000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.867739060000000,  0.744320710000000,  0.358150250000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 19    coordinates: [  0.386764270000000,  0.611424340000000,  0.346634190000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.867739060000000,  0.255679290000000,  0.858150250000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.132260940000000,  0.255679290000000,  0.641849750000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.613235730000000,  0.611424340000000,  0.153365810000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.386764270000000,  0.388575660000000,  0.846634190000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.850088860000000,  0.522011270000000,  0.004790160000000 ]    mass: 14.006700    reduced_to: 24  - symbol: N  # 25    coordinates: [  0.149911140000000,  0.477988730000000,  0.995209840000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.850088860000000,  0.477988730000000,  0.504790160000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.132260940000000,  0.744320710000000,  0.141849750000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.613235730000000,  0.388575660000000,  0.653365810000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.649911140000000,  0.022011270000000,  0.495209840000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 30    coordinates: [  0.367739060000000,  0.244320710000000,  0.358150250000000 ]    mass: 14.006700    reduced_to: 18  - symbol: N  # 31    coordinates: [  0.886764270000000,  0.111424340000000,  0.346634190000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 32    coordinates: [  0.367739060000000,  0.755679290000000,  0.858150250000000 ]    mass: 14.006700    reduced_to: 20  - symbol: N  # 33    coordinates: [  0.632260940000000,  0.755679290000000,  0.641849750000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 34    coordinates: [  0.113235730000000,  0.111424340000000,  0.153365810000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 35    coordinates: [  0.886764270000000,  0.888575660000000,  0.846634190000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 36    coordinates: [  0.350088860000000,  0.022011270000000,  0.004790160000000 ]    mass: 14.006700    reduced_to: 24  - symbol: N  # 37    coordinates: [  0.649911140000000,  0.977988730000000,  0.995209840000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 38    coordinates: [  0.350088860000000,  0.977988730000000,  0.504790160000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 39    coordinates: [  0.632260940000000,  0.244320710000000,  0.141849750000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 40    coordinates: [  0.113235730000000,  0.888575660000000,  0.653365810000000 ]    mass: 14.006700    reduced_to: 28supercell:  lattice:  - [    10.768564090000000,     0.000000000000000,     0.066640100000000 ] # a  - [     0.000000000000000,    10.023043749999999,     0.000000000000000 ] # b  - [    -4.028722020000000,     0.000000000000000,    11.971942560000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.907173830000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.907173830000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.000000000000000,  0.689724380000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.689724380000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.000000000000000,  0.310275620000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.000000000000000,  0.310275620000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.000000000000000,  0.092826170000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.000000000000000,  0.092826170000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.500000000000000,  0.407173830000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.500000000000000,  0.407173830000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.500000000000000,  0.189724380000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 12    coordinates: [  0.500000000000000,  0.189724380000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 13    coordinates: [  0.500000000000000,  0.810275620000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 14    coordinates: [  0.500000000000000,  0.810275620000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 15    coordinates: [  0.500000000000000,  0.592826170000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 16    coordinates: [  0.500000000000000,  0.592826170000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: W  # 17    coordinates: [  0.791705330000000,  0.589016820000000,  0.123626435000000 ]    mass: 183.840000    reduced_to: 17  - symbol: W  # 18    coordinates: [  0.791705330000000,  0.589016820000000,  0.623626435000000 ]    mass: 183.840000    reduced_to: 17  - symbol: W  # 19    coordinates: [  0.208294670000000,  0.589016820000000,  0.126373565000000 ]    mass: 183.840000    reduced_to: 19  - symbol: W  # 20    coordinates: [  0.208294670000000,  0.589016820000000,  0.626373565000000 ]    mass: 183.840000    reduced_to: 19  - symbol: W  # 21    coordinates: [  0.208294670000000,  0.410983180000000,  0.376373565000000 ]    mass: 183.840000    reduced_to: 21  - symbol: W  # 22    coordinates: [  0.208294670000000,  0.410983180000000,  0.876373565000000 ]    mass: 183.840000    reduced_to: 21  - symbol: W  # 23    coordinates: [  0.791705330000000,  0.410983180000000,  0.373626435000000 ]    mass: 183.840000    reduced_to: 23  - symbol: W  # 24    coordinates: [  0.791705330000000,  0.410983180000000,  0.873626435000000 ]    mass: 183.840000    reduced_to: 23  - symbol: W  # 25    coordinates: [  0.291705330000000,  0.089016820000000,  0.123626435000000 ]    mass: 183.840000    reduced_to: 17  - symbol: W  # 26    coordinates: [  0.291705330000000,  0.089016820000000,  0.623626435000000 ]    mass: 183.840000    reduced_to: 17  - symbol: W  # 27    coordinates: [  0.708294670000000,  0.089016820000000,  0.126373565000000 ]    mass: 183.840000    reduced_to: 19  - symbol: W  # 28    coordinates: [  0.708294670000000,  0.089016820000000,  0.626373565000000 ]    mass: 183.840000    reduced_to: 19  - symbol: W  # 29    coordinates: [  0.708294670000000,  0.910983180000000,  0.376373565000000 ]    mass: 183.840000    reduced_to: 21  - symbol: W  # 30    coordinates: [  0.708294670000000,  0.910983180000000,  0.876373565000000 ]    mass: 183.840000    reduced_to: 21  - symbol: W  # 31    coordinates: [  0.291705330000000,  0.910983180000000,  0.373626435000000 ]    mass: 183.840000    reduced_to: 23  - symbol: W  # 32    coordinates: [  0.291705330000000,  0.910983180000000,  0.873626435000000 ]    mass: 183.840000    reduced_to: 23  - symbol: N  # 33    coordinates: [  0.149911140000000,  0.522011270000000,  0.247604920000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.149911140000000,  0.522011270000000,  0.747604920000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 35    coordinates: [  0.867739060000000,  0.744320710000000,  0.179075125000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.867739060000000,  0.744320710000000,  0.679075125000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 37    coordinates: [  0.386764270000000,  0.611424340000000,  0.173317095000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.386764270000000,  0.611424340000000,  0.673317095000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.867739060000000,  0.255679290000000,  0.429075125000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.867739060000000,  0.255679290000000,  0.929075125000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 41    coordinates: [  0.132260940000000,  0.255679290000000,  0.320924875000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.132260940000000,  0.255679290000000,  0.820924875000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 43    coordinates: [  0.613235730000000,  0.611424340000000,  0.076682905000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.613235730000000,  0.611424340000000,  0.576682905000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 45    coordinates: [  0.386764270000000,  0.388575660000000,  0.423317095000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 46    coordinates: [  0.386764270000000,  0.388575660000000,  0.923317095000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 47    coordinates: [  0.850088860000000,  0.522011270000000,  0.002395080000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 48    coordinates: [  0.850088860000000,  0.522011270000000,  0.502395080000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 49    coordinates: [  0.149911140000000,  0.477988730000000,  0.497604920000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.149911140000000,  0.477988730000000,  0.997604920000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.850088860000000,  0.477988730000000,  0.252395080000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.850088860000000,  0.477988730000000,  0.752395080000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 53    coordinates: [  0.132260940000000,  0.744320710000000,  0.070924875000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.132260940000000,  0.744320710000000,  0.570924875000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 55    coordinates: [  0.613235730000000,  0.388575660000000,  0.326682905000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.613235730000000,  0.388575660000000,  0.826682905000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.649911140000000,  0.022011270000000,  0.247604920000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 58    coordinates: [  0.649911140000000,  0.022011270000000,  0.747604920000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 59    coordinates: [  0.367739060000000,  0.244320710000000,  0.179075125000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 60    coordinates: [  0.367739060000000,  0.244320710000000,  0.679075125000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 61    coordinates: [  0.886764270000000,  0.111424340000000,  0.173317095000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 62    coordinates: [  0.886764270000000,  0.111424340000000,  0.673317095000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 63    coordinates: [  0.367739060000000,  0.755679290000000,  0.429075125000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 64    coordinates: [  0.367739060000000,  0.755679290000000,  0.929075125000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 65    coordinates: [  0.632260940000000,  0.755679290000000,  0.320924875000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 66    coordinates: [  0.632260940000000,  0.755679290000000,  0.820924875000000 ]    mass: 14.006700    reduced_to: 41  - 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symbol: N  # 75    coordinates: [  0.350088860000000,  0.977988730000000,  0.252395080000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 76    coordinates: [  0.350088860000000,  0.977988730000000,  0.752395080000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 77    coordinates: [  0.632260940000000,  0.244320710000000,  0.070924875000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 78    coordinates: [  0.632260940000000,  0.244320710000000,  0.570924875000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 79    coordinates: [  0.113235730000000,  0.888575660000000,  0.326682905000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 80    coordinates: [  0.113235730000000,  0.888575660000000,  0.826682905000000 ]    mass: 14.006700    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0099998085244981,  0.0000000000000000,  0.0000618827389134 ]  forces:  - [  -0.0897554800000000,  0.0006793900000000,  0.0194535500000000 ]  - 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