# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c79ec969-51f1-48fc-8499-9a7675ba6d73/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 NdClO / P4/nmm (129) / materials id 23058](https://mdr.nims.go.jp/datasets/20bb7c5c-929b-41b8-ba7e-2c2775b678b3)

## 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: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.011571569999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.011571569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.706041470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.626963270000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.373036730000000 ]    mass: 35.453000  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.824250730000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.175749270000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.249278863046684,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.249278863046684,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.149119268718152 ] # c*unit_cell:  lattice:  - [     4.011571570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.011571570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.706041470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.626963270000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.373036730000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.824250730000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.175749270000000 ]    mass: 144.242000    reduced_to: 6supercell:  lattice:  - [    12.034714709999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.034714709999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.412082939999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: Cl # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.313481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.313481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.313481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.313481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.313481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.313481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.313481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.313481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.313481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.813481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.813481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.813481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.813481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.813481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.813481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.813481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.813481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.813481635000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 55    coordinates: [  0.000000000000000,  0.166666666666667,  0.186518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.333333333333333,  0.166666666666667,  0.186518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 57    coordinates: [  0.666666666666667,  0.166666666666667,  0.186518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.186518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.186518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.186518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 61    coordinates: [  0.000000000000000,  0.833333333333333,  0.186518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 62    coordinates: [  0.333333333333333,  0.833333333333333,  0.186518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 63    coordinates: [  0.666666666666667,  0.833333333333333,  0.186518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.686518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.686518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.686518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.686518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.686518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.686518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.686518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.686518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.686518365000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Nd # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.412125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.412125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.412125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.412125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.412125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.412125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.412125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.412125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.412125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 82    coordinates: [  0.000000000000000,  0.166666666666667,  0.912125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 83    coordinates: [  0.333333333333333,  0.166666666666667,  0.912125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 84    coordinates: [  0.666666666666667,  0.166666666666667,  0.912125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.912125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 86    coordinates: [  0.333333333333333,  0.500000000000000,  0.912125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 87    coordinates: [  0.666666666666667,  0.500000000000000,  0.912125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 88    coordinates: [  0.000000000000000,  0.833333333333333,  0.912125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 89    coordinates: [  0.333333333333333,  0.833333333333333,  0.912125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 90    coordinates: [  0.666666666666667,  0.833333333333333,  0.912125365000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 91    coordinates: [  0.166666666666667,  0.000000000000000,  0.087874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 92    coordinates: [  0.500000000000000,  0.000000000000000,  0.087874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 93    coordinates: [  0.833333333333333,  0.000000000000000,  0.087874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 94    coordinates: [  0.166666666666667,  0.333333333333333,  0.087874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 95    coordinates: [  0.500000000000000,  0.333333333333333,  0.087874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 96    coordinates: [  0.833333333333333,  0.333333333333333,  0.087874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 97    coordinates: [  0.166666666666667,  0.666666666666667,  0.087874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 98    coordinates: [  0.500000000000000,  0.666666666666667,  0.087874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 99    coordinates: [  0.833333333333333,  0.666666666666667,  0.087874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 100    coordinates: [  0.166666666666667,  0.000000000000000,  0.587874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 101    coordinates: [  0.500000000000000,  0.000000000000000,  0.587874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 102    coordinates: [  0.833333333333333,  0.000000000000000,  0.587874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 103    coordinates: [  0.166666666666667,  0.333333333333333,  0.587874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 104    coordinates: [  0.500000000000000,  0.333333333333333,  0.587874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 105    coordinates: [  0.833333333333333,  0.333333333333333,  0.587874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 106    coordinates: [  0.166666666666667,  0.666666666666667,  0.587874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 107    coordinates: [  0.500000000000000,  0.666666666666667,  0.587874635000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 108    coordinates: [  0.833333333333333,  0.666666666666667,  0.587874635000000 ]    mass: 144.242000    reduced_to: 91born_effective_charge:- # 1 (O)  - [ -2.869499720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.869499720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.125134350000000 ]- # 2 (O)  - [ -2.869499720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.869499720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.125134350000000 ]- # 3 (Cl)  - [ -1.342704900000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.342704900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.479268730000000 ]- # 4 (Cl)  - [ -1.342704900000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.342704900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.479268730000000 ]- # 5 (Nd)  - [  4.212204620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.212204620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.604403080000000 ]- # 6 (Nd)  - [  4.212204620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.212204620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.604403080000000 ]dielectric_constant:  - [  4.563907720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.563907720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.338326430000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1191007300000000,  0.0000000000000000, -0.0012032700000000 ]  - 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