# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1f67eab-d12d-471e-834c-f9917c101f6e/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 Nd10S19 / P4_2/n (86) / materials id 560786](https://mdr.nims.go.jp/datasets/c3498c6a-5229-46df-9be7-54ad0d270234)

## 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: "P4_2/n"  number: 86  Hall_symbol: "P 4n -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.822464130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.822464130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.015121669999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.097937060000000,  0.209197410000000,  0.127703930000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.635110330000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.896129470000000,  0.805567830000000,  0.646653410000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.194432170000000,  0.896129470000000,  0.353346590000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.402062940000000,  0.290802590000000,  0.372296070000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.902062940000000,  0.790802590000000,  0.127703930000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.805567830000000,  0.103870530000000,  0.353346590000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.290802590000000,  0.597937060000000,  0.627703930000000 ]    mass: 144.242000  - symbol: Nd # 9    coordinates: [  0.694432170000000,  0.396129470000000,  0.146653410000000 ]    mass: 144.242000  - symbol: Nd # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.135110330000000 ]    mass: 144.242000  - symbol: Nd # 11    coordinates: [  0.103870530000000,  0.194432170000000,  0.646653410000000 ]    mass: 144.242000  - symbol: Nd # 12    coordinates: [  0.709197410000000,  0.402062940000000,  0.627703930000000 ]    mass: 144.242000  - symbol: Nd # 13    coordinates: [  0.790802590000000,  0.097937060000000,  0.872296070000000 ]    mass: 144.242000  - symbol: Nd # 14    coordinates: [  0.603870530000000,  0.694432170000000,  0.853346590000000 ]    mass: 144.242000  - symbol: Nd # 15    coordinates: [  0.209197410000000,  0.902062940000000,  0.872296070000000 ]    mass: 144.242000  - symbol: Nd # 16    coordinates: [  0.597937060000000,  0.709197410000000,  0.372296070000000 ]    mass: 144.242000  - symbol: Nd # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.364889670000000 ]    mass: 144.242000  - symbol: Nd # 18    coordinates: [  0.396129470000000,  0.305567830000000,  0.853346590000000 ]    mass: 144.242000  - symbol: Nd # 19    coordinates: [  0.305567830000000,  0.603870530000000,  0.146653410000000 ]    mass: 144.242000  - symbol: Nd # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.864889670000000 ]    mass: 144.242000  - symbol: S  # 21    coordinates: [  0.897692440000000,  0.802176450000000,  0.312236520000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.184239560000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.173832470000000,  0.361296250000000,  0.500183650000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.299855760000000,  0.597512070000000,  0.323885920000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.700144240000000,  0.402487930000000,  0.323885920000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.280223040000000,  0.057435740000000,  0.501136300000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.684239560000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.780223040000000,  0.557435740000000,  0.998863700000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.219776960000000,  0.442564260000000,  0.998863700000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.942564260000000,  0.280223040000000,  0.498863700000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.361296250000000,  0.826167530000000,  0.499816350000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.815760440000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.719776960000000,  0.942564260000000,  0.501136300000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.799855760000000,  0.097512070000000,  0.176114080000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.442564260000000,  0.780223040000000,  0.001136300000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.138703750000000,  0.673832470000000,  0.000183650000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.326167530000000,  0.138703750000000,  0.999816350000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.102307560000000,  0.197823550000000,  0.312236520000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.557435740000000,  0.219776960000000,  0.001136300000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.302176450000000,  0.602307560000000,  0.812236520000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.402487930000000,  0.299855760000000,  0.676114080000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.826167530000000,  0.638703750000000,  0.500183650000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.097512070000000,  0.200144240000000,  0.823885920000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.902487930000000,  0.799855760000000,  0.823885920000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.057435740000000,  0.719776960000000,  0.498863700000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.602307560000000,  0.697823550000000,  0.187763480000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.597512070000000,  0.700144240000000,  0.676114080000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.315760440000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.861296250000000,  0.326167530000000,  0.000183650000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.397692440000000,  0.302176450000000,  0.187763480000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.638703750000000,  0.173832470000000,  0.499816350000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.697823550000000,  0.397692440000000,  0.812236520000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.673832470000000,  0.861296250000000,  0.999816350000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.802176450000000,  0.102307560000000,  0.687763480000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.200144240000000,  0.902487930000000,  0.176114080000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.197823550000000,  0.897692440000000,  0.687763480000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.113347017937947,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.113347017937947,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.062440986750243 ] # c*unit_cell:  lattice:  - [     8.822464130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.822464130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.015121669999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.097937060000000,  0.209197410000000,  0.127703930000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.635110330000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.896129470000000,  0.805567830000000,  0.646653410000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.194432170000000,  0.896129470000000,  0.353346590000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.402062940000000,  0.290802590000000,  0.372296070000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.902062940000000,  0.790802590000000,  0.127703930000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.805567830000000,  0.103870530000000,  0.353346590000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.290802590000000,  0.597937060000000,  0.627703930000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 9    coordinates: [  0.694432170000000,  0.396129470000000,  0.146653410000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.135110330000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.103870530000000,  0.194432170000000,  0.646653410000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.709197410000000,  0.402062940000000,  0.627703930000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.790802590000000,  0.097937060000000,  0.872296070000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.603870530000000,  0.694432170000000,  0.853346590000000 ]    mass: 144.242000    reduced_to: 14  - symbol: Nd # 15    coordinates: [  0.209197410000000,  0.902062940000000,  0.872296070000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.597937060000000,  0.709197410000000,  0.372296070000000 ]    mass: 144.242000    reduced_to: 16  - symbol: Nd # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.364889670000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 18    coordinates: [  0.396129470000000,  0.305567830000000,  0.853346590000000 ]    mass: 144.242000    reduced_to: 18  - symbol: Nd # 19    coordinates: [  0.305567830000000,  0.603870530000000,  0.146653410000000 ]    mass: 144.242000    reduced_to: 19  - symbol: Nd # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.864889670000000 ]    mass: 144.242000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.897692440000000,  0.802176450000000,  0.312236520000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.184239560000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.173832470000000,  0.361296250000000,  0.500183650000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.299855760000000,  0.597512070000000,  0.323885920000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.700144240000000,  0.402487930000000,  0.323885920000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.280223040000000,  0.057435740000000,  0.501136300000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.684239560000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.780223040000000,  0.557435740000000,  0.998863700000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.219776960000000,  0.442564260000000,  0.998863700000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.942564260000000,  0.280223040000000,  0.498863700000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.361296250000000,  0.826167530000000,  0.499816350000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.815760440000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.719776960000000,  0.942564260000000,  0.501136300000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.799855760000000,  0.097512070000000,  0.176114080000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.442564260000000,  0.780223040000000,  0.001136300000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.138703750000000,  0.673832470000000,  0.000183650000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.326167530000000,  0.138703750000000,  0.999816350000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.102307560000000,  0.197823550000000,  0.312236520000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.557435740000000,  0.219776960000000,  0.001136300000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.302176450000000,  0.602307560000000,  0.812236520000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.402487930000000,  0.299855760000000,  0.676114080000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.826167530000000,  0.638703750000000,  0.500183650000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.097512070000000,  0.200144240000000,  0.823885920000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.902487930000000,  0.799855760000000,  0.823885920000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.057435740000000,  0.719776960000000,  0.498863700000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.602307560000000,  0.697823550000000,  0.187763480000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.597512070000000,  0.700144240000000,  0.676114080000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.315760440000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.861296250000000,  0.326167530000000,  0.000183650000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.397692440000000,  0.302176450000000,  0.187763480000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.638703750000000,  0.173832470000000,  0.499816350000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.697823550000000,  0.397692440000000,  0.812236520000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.673832470000000,  0.861296250000000,  0.999816350000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.802176450000000,  0.102307560000000,  0.687763480000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.200144240000000,  0.902487930000000,  0.176114080000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.197823550000000,  0.897692440000000,  0.687763480000000 ]    mass: 32.065000    reduced_to: 58supercell:  lattice:  - [     8.822464130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.822464130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.015121669999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.097937060000000,  0.209197410000000,  0.127703930000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.635110330000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.896129470000000,  0.805567830000000,  0.646653410000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.194432170000000,  0.896129470000000,  0.353346590000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.402062940000000,  0.290802590000000,  0.372296070000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.902062940000000,  0.790802590000000,  0.127703930000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.805567830000000,  0.103870530000000,  0.353346590000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.290802590000000,  0.597937060000000,  0.627703930000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 9    coordinates: [  0.694432170000000,  0.396129470000000,  0.146653410000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.135110330000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.103870530000000,  0.194432170000000,  0.646653410000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.709197410000000,  0.402062940000000,  0.627703930000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.790802590000000,  0.097937060000000,  0.872296070000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.603870530000000,  0.694432170000000,  0.853346590000000 ]    mass: 144.242000    reduced_to: 14  - symbol: Nd # 15    coordinates: [  0.209197410000000,  0.902062940000000,  0.872296070000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.597937060000000,  0.709197410000000,  0.372296070000000 ]    mass: 144.242000    reduced_to: 16  - 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