# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd17c3a5-e44a-467a-8e53-fd27397a905f/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 NaNd(GaS2)4 / Fddd (70) / materials id 14515](https://mdr.nims.go.jp/datasets/2b3208cf-d975-4a77-956b-436833c36887)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,    10.008185385000001,    10.011056925000000 ] # a  - [     6.031921530000000,     0.000000000000000,    10.011056925000000 ] # b  - [     6.031921530000000,    10.008185385000001,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.753489410000000,  0.753489410000000,  0.246510590000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.003489410000000,  0.003489410000000,  0.496510590000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.496510590000000,  0.496510590000000,  0.003489410000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.246510590000000,  0.246510590000000,  0.753489410000000 ]    mass: 22.989769  - symbol: S  # 5    coordinates: [  0.037177450000000,  0.040163810000000,  0.717256670000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.717256670000000,  0.205402070000000,  0.037177450000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.040163810000000,  0.037177450000000,  0.205402070000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.205402070000000,  0.717256670000000,  0.040163810000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.212822550000000,  0.209836190000000,  0.532743330000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.044597930000000,  0.532743330000000,  0.209836190000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.209836190000000,  0.212822550000000,  0.044597930000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.532743330000000,  0.044597930000000,  0.212822550000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.707855540000000,  0.713901820000000,  0.547150140000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.031092500000000,  0.547150140000000,  0.713901820000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.713901820000000,  0.707855540000000,  0.031092500000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.547150140000000,  0.031092500000000,  0.707855540000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.542144460000000,  0.536098180000000,  0.702849860000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.218907500000000,  0.702849860000000,  0.536098180000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.536098180000000,  0.542144460000000,  0.218907500000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.702849860000000,  0.218907500000000,  0.542144460000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.807797610000000,  0.943407070000000,  0.774953450000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.473841870000000,  0.774953450000000,  0.943407070000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.943407070000000,  0.807797610000000,  0.473841870000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.774953450000000,  0.473841870000000,  0.807797610000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.969731680000000,  0.786686500000000,  0.965849500000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.277732320000000,  0.965849500000000,  0.786686500000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.786686500000000,  0.969731680000000,  0.277732320000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.965849500000000,  0.277732320000000,  0.969731680000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.280268320000000,  0.463313500000000,  0.284150500000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.972267680000000,  0.284150500000000,  0.463313500000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.463313500000000,  0.280268320000000,  0.972267680000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.284150500000000,  0.972267680000000,  0.280268320000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.475046550000000,  0.776158130000000,  0.442202390000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.306592930000000,  0.442202390000000,  0.776158130000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.776158130000000,  0.475046550000000,  0.306592930000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.442202390000000,  0.306592930000000,  0.475046550000000 ]    mass: 32.065000  - symbol: Ga # 37    coordinates: [  0.093967020000000,  0.655074120000000,  0.266113440000000 ]    mass: 69.723000  - symbol: Ga # 38    coordinates: [  0.984845420000000,  0.266113440000000,  0.655074120000000 ]    mass: 69.723000  - symbol: Ga # 39    coordinates: [  0.655074120000000,  0.093967020000000,  0.984845420000000 ]    mass: 69.723000  - symbol: Ga # 40    coordinates: [  0.266113440000000,  0.984845420000000,  0.093967020000000 ]    mass: 69.723000  - symbol: Ga # 41    coordinates: [  0.156032980000000,  0.594925880000000,  0.983886560000000 ]    mass: 69.723000  - symbol: Ga # 42    coordinates: [  0.265154580000000,  0.983886560000000,  0.594925880000000 ]    mass: 69.723000  - symbol: Ga # 43    coordinates: [  0.594925880000000,  0.156032980000000,  0.265154580000000 ]    mass: 69.723000  - symbol: Ga # 44    coordinates: [  0.983886560000000,  0.265154580000000,  0.156032980000000 ]    mass: 69.723000  - symbol: Ga # 45    coordinates: [  0.013372870000000,  0.742162110000000,  0.757612750000000 ]    mass: 69.723000  - symbol: Ga # 46    coordinates: [  0.486852270000000,  0.757612750000000,  0.742162110000000 ]    mass: 69.723000  - symbol: Ga # 47    coordinates: [  0.742162110000000,  0.013372870000000,  0.486852270000000 ]    mass: 69.723000  - symbol: Ga # 48    coordinates: [  0.757612750000000,  0.486852270000000,  0.013372870000000 ]    mass: 69.723000  - symbol: Ga # 49    coordinates: [  0.236627130000000,  0.507837890000000,  0.492387250000000 ]    mass: 69.723000  - symbol: Ga # 50    coordinates: [  0.763147730000000,  0.492387250000000,  0.507837890000000 ]    mass: 69.723000  - symbol: Ga # 51    coordinates: [  0.507837890000000,  0.236627130000000,  0.763147730000000 ]    mass: 69.723000  - symbol: Ga # 52    coordinates: [  0.492387250000000,  0.763147730000000,  0.236627130000000 ]    mass: 69.723000  - symbol: Nd # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 55    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [    -0.082892325026649,     0.049959106547865,     0.049944776435281 ] # a*  - [     0.082892325026649,    -0.049959106547865,     0.049944776435281 ] # b*  - [     0.082892325026649,     0.049959106547865,    -0.049944776435281 ] # c*unit_cell:  lattice:  - [    12.063843060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.016370770000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.022113850000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.753489410000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.503489410000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.496510590000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.746510590000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.253489410000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.003489410000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.996510590000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.246510590000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.253489410000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.003489410000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.996510590000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.246510590000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.753489410000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.503489410000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.496510590000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.746510590000000 ]    mass: 22.989769    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.878710240000000,  0.377217060000000,  0.538670630000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.121289760000000,  0.377217060000000,  0.461329370000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.121289760000000,  0.622782940000000,  0.538670630000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.878710240000000,  0.622782940000000,  0.461329370000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.871289760000000,  0.372782940000000,  0.711329370000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.871289760000000,  0.127217060000000,  0.788670630000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.628710240000000,  0.127217060000000,  0.711329370000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.628710240000000,  0.372782940000000,  0.788670630000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.630525980000000,  0.627502840000000,  0.710878680000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.130525980000000,  0.372497160000000,  0.789121320000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.369474020000000,  0.372497160000000,  0.710878680000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.869474020000000,  0.627502840000000,  0.789121320000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.119474020000000,  0.122497160000000,  0.539121320000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.619474020000000,  0.377502840000000,  0.460878680000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.380525980000000,  0.377502840000000,  0.539121320000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.880525980000000,  0.122497160000000,  0.460878680000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.359180260000000,  0.291375530000000,  0.875602340000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.859180260000000,  0.708624470000000,  0.624397660000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.640819740000000,  0.708624470000000,  0.875602340000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.140819740000000,  0.291375530000000,  0.624397660000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.876268000000000,  0.467790590000000,  0.378209090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.876268000000000,  0.532209410000000,  0.621790910000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.123732000000000,  0.532209410000000,  0.378209090000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.123732000000000,  0.467790590000000,  0.621790910000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.873732000000000,  0.282209410000000,  0.871790910000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.873732000000000,  0.217790590000000,  0.628209090000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.626268000000000,  0.217790590000000,  0.871790910000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.626268000000000,  0.282209410000000,  0.628209090000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.609180260000000,  0.458624470000000,  0.625602340000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.109180260000000,  0.041375530000000,  0.374397660000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.890819740000000,  0.041375530000000,  0.625602340000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.390819740000000,  0.458624470000000,  0.374397660000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.878710240000000,  0.877217060000000,  0.038670630000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.121289760000000,  0.877217060000000,  0.961329370000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 51    coordinates: [  0.121289760000000,  0.122782940000000,  0.038670630000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 52    coordinates: [  0.878710240000000,  0.122782940000000,  0.961329370000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 53    coordinates: [  0.871289760000000,  0.872782940000000,  0.211329370000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 54    coordinates: [  0.871289760000000,  0.627217060000000,  0.288670630000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 55    coordinates: [  0.628710240000000,  0.627217060000000,  0.211329370000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 56    coordinates: [  0.628710240000000,  0.872782940000000,  0.288670630000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 57    coordinates: [  0.630525980000000,  0.127502840000000,  0.210878680000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.130525980000000,  0.872497160000000,  0.289121320000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 59    coordinates: [  0.369474020000000,  0.872497160000000,  0.210878680000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 60    coordinates: [  0.869474020000000,  0.127502840000000,  0.289121320000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 61    coordinates: [  0.119474020000000,  0.622497160000000,  0.039121320000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 62    coordinates: [  0.619474020000000,  0.877502840000000,  0.960878680000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 63    coordinates: [  0.380525980000000,  0.877502840000000,  0.039121320000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 64    coordinates: [  0.880525980000000,  0.622497160000000,  0.960878680000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 65    coordinates: [  0.359180260000000,  0.791375530000000,  0.375602340000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.859180260000000,  0.208624470000000,  0.124397660000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 67    coordinates: [  0.640819740000000,  0.208624470000000,  0.375602340000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 68    coordinates: [  0.140819740000000,  0.791375530000000,  0.124397660000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 69    coordinates: [  0.876268000000000,  0.967790590000000,  0.878209090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 70    coordinates: [  0.876268000000000,  0.032209410000000,  0.121790910000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 71    coordinates: [  0.123732000000000,  0.032209410000000,  0.878209090000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 72    coordinates: [  0.123732000000000,  0.967790590000000,  0.121790910000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 73    coordinates: [  0.873732000000000,  0.782209410000000,  0.371790910000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.873732000000000,  0.717790590000000,  0.128209090000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 75    coordinates: [  0.626268000000000,  0.717790590000000,  0.371790910000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 76    coordinates: [  0.626268000000000,  0.782209410000000,  0.128209090000000 ]    mass: 32.065000    reduced_to: 44  - 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