# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb0b87c2-44d7-4670-83e6-23509ad5ad20/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 NdTeF / P4/nmm (129) / materials id 12621](https://mdr.nims.go.jp/datasets/2a30b5b3-c3de-427d-9ba8-0fb9557a1920)

## 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:  - [     4.151892240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.151892240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.504158550000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: Te # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.639289150000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.360710850000000 ]    mass: 127.600000  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.802900180000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.197099820000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.240854035267543,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.240854035267543,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.133259444524929 ] # c*unit_cell:  lattice:  - [     4.151892240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.151892240000000,     0.000000000000000 ] # b  - [     0.000000000000000,    -0.000000000000000,     7.504158550000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.639289150000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.360710850000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.802900180000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.197099820000000 ]    mass: 144.242000    reduced_to: 6supercell:  lattice:  - [    12.455676720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.455676720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.008317099999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: Te # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.319644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.319644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.319644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.319644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.319644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.319644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.319644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.319644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.319644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.819644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.819644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.819644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.819644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.819644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.819644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.819644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.819644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.819644575000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 55    coordinates: [  0.000000000000000,  0.166666666666667,  0.180355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 56    coordinates: [  0.333333333333333,  0.166666666666667,  0.180355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 57    coordinates: [  0.666666666666667,  0.166666666666667,  0.180355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.180355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.180355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.180355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 61    coordinates: [  0.000000000000000,  0.833333333333333,  0.180355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 62    coordinates: [  0.333333333333333,  0.833333333333333,  0.180355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 63    coordinates: [  0.666666666666667,  0.833333333333333,  0.180355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.680355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.680355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.680355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.680355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.680355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.680355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.680355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.680355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.680355425000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Nd # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.401450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.401450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.401450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.401450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.401450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.401450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.401450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.401450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.401450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 82    coordinates: [  0.000000000000000,  0.166666666666667,  0.901450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 83    coordinates: [  0.333333333333333,  0.166666666666667,  0.901450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 84    coordinates: [  0.666666666666667,  0.166666666666667,  0.901450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.901450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 86    coordinates: [  0.333333333333333,  0.500000000000000,  0.901450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 87    coordinates: [  0.666666666666667,  0.500000000000000,  0.901450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 88    coordinates: [  0.000000000000000,  0.833333333333333,  0.901450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 89    coordinates: [  0.333333333333333,  0.833333333333333,  0.901450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 90    coordinates: [  0.666666666666667,  0.833333333333333,  0.901450090000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 91    coordinates: [  0.166666666666667,  0.000000000000000,  0.098549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 92    coordinates: [  0.500000000000000,  0.000000000000000,  0.098549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 93    coordinates: [  0.833333333333333,  0.000000000000000,  0.098549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 94    coordinates: [  0.166666666666667,  0.333333333333333,  0.098549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 95    coordinates: [  0.500000000000000,  0.333333333333333,  0.098549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 96    coordinates: [  0.833333333333333,  0.333333333333333,  0.098549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 97    coordinates: [  0.166666666666667,  0.666666666666667,  0.098549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 98    coordinates: [  0.500000000000000,  0.666666666666667,  0.098549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 99    coordinates: [  0.833333333333333,  0.666666666666667,  0.098549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 100    coordinates: [  0.166666666666667,  0.000000000000000,  0.598549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 101    coordinates: [  0.500000000000000,  0.000000000000000,  0.598549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 102    coordinates: [  0.833333333333333,  0.000000000000000,  0.598549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 103    coordinates: [  0.166666666666667,  0.333333333333333,  0.598549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 104    coordinates: [  0.500000000000000,  0.333333333333333,  0.598549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 105    coordinates: [  0.833333333333333,  0.333333333333333,  0.598549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 106    coordinates: [  0.166666666666667,  0.666666666666667,  0.598549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 107    coordinates: [  0.500000000000000,  0.666666666666667,  0.598549910000000 ]    mass: 144.242000    reduced_to: 91  - symbol: Nd # 108    coordinates: [  0.833333333333333,  0.666666666666667,  0.598549910000000 ]    mass: 144.242000    reduced_to: 91born_effective_charge:- # 1 (F)  - [ -1.491593760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.491593760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.877469490000000 ]- # 2 (F)  - [ -1.491593760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.491593760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.877469490000000 ]- # 3 (Te)  - [ -3.456157910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.456157910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.254239280000000 ]- # 4 (Te)  - [ -3.456157910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.456157910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.254239280000000 ]- # 5 (Nd)  - [  4.947751670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.947751680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.131708770000000 ]- # 6 (Nd)  - [  4.947751670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.947751680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.131708770000000 ]dielectric_constant:  - [ 19.057056570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 19.057056570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.805042750000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0316673700000000,  0.0000000000000000, -0.0003465500000000 ]  - 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