# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ad4db74-bfd3-421a-82aa-ac3c1c82227a/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 ErSF / P4/nmm (129) / materials id 10932](https://mdr.nims.go.jp/datasets/2ba2681a-16f1-43a6-aaec-c7e2a7218e86)

## 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:  - [     3.688037770000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.688037770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.719282760000000 ] # 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: S  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.642160780000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.357839220000000 ]    mass: 32.065000  - symbol: Er # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.773408690000000 ]    mass: 167.259000  - symbol: Er # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.226591310000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.271146897717373,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.271146897717373,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.148825408264259 ] # c*unit_cell:  lattice:  - [     3.688037770000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.688037770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.719282760000000 ] # 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: S  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.642160780000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.357839220000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.773408690000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.226591310000000 ]    mass: 167.259000    reduced_to: 6supercell:  lattice:  - [    11.064113310000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.064113310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.438565519999999 ] # 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: S  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.321080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.321080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.321080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.321080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.321080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.321080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.321080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.321080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.321080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.821080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.821080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.821080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.821080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.821080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.821080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.821080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.821080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.821080390000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.178919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.178919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.178919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 58    coordinates: [  0.166666666666667,  0.333333333333333,  0.178919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 59    coordinates: [  0.500000000000000,  0.333333333333333,  0.178919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 60    coordinates: [  0.833333333333333,  0.333333333333333,  0.178919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 61    coordinates: [  0.166666666666667,  0.666666666666667,  0.178919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 62    coordinates: [  0.500000000000000,  0.666666666666667,  0.178919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 63    coordinates: [  0.833333333333333,  0.666666666666667,  0.178919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.678919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.678919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.678919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.678919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.678919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.678919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.678919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.678919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.678919610000000 ]    mass: 32.065000    reduced_to: 55  - symbol: Er # 73    coordinates: [  0.166666666666667,  0.000000000000000,  0.386704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.386704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 75    coordinates: [  0.833333333333333,  0.000000000000000,  0.386704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 76    coordinates: [  0.166666666666667,  0.333333333333333,  0.386704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 77    coordinates: [  0.500000000000000,  0.333333333333333,  0.386704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 78    coordinates: [  0.833333333333333,  0.333333333333333,  0.386704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 79    coordinates: [  0.166666666666667,  0.666666666666667,  0.386704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 80    coordinates: [  0.500000000000000,  0.666666666666667,  0.386704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 81    coordinates: [  0.833333333333333,  0.666666666666667,  0.386704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.886704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.886704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.886704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.886704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.886704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.886704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.886704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.886704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.886704345000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 91    coordinates: [  0.000000000000000,  0.166666666666667,  0.113295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 92    coordinates: [  0.333333333333333,  0.166666666666667,  0.113295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 93    coordinates: [  0.666666666666667,  0.166666666666667,  0.113295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.113295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 95    coordinates: [  0.333333333333333,  0.500000000000000,  0.113295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 96    coordinates: [  0.666666666666667,  0.500000000000000,  0.113295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 97    coordinates: [  0.000000000000000,  0.833333333333333,  0.113295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 98    coordinates: [  0.333333333333333,  0.833333333333333,  0.113295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 99    coordinates: [  0.666666666666667,  0.833333333333333,  0.113295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 100    coordinates: [  0.000000000000000,  0.166666666666667,  0.613295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 101    coordinates: [  0.333333333333333,  0.166666666666667,  0.613295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 102    coordinates: [  0.666666666666667,  0.166666666666667,  0.613295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.613295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 104    coordinates: [  0.333333333333333,  0.500000000000000,  0.613295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 105    coordinates: [  0.666666666666667,  0.500000000000000,  0.613295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 106    coordinates: [  0.000000000000000,  0.833333333333333,  0.613295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 107    coordinates: [  0.333333333333333,  0.833333333333333,  0.613295655000000 ]    mass: 167.259000    reduced_to: 91  - symbol: Er # 108    coordinates: [  0.666666666666667,  0.833333333333333,  0.613295655000000 ]    mass: 167.259000    reduced_to: 91born_effective_charge:- # 1 (F)  - [ -1.342782780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.342782780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.363618960000000 ]- # 2 (F)  - [ -1.342782780000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.342782780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.363618960000000 ]- # 3 (S)  - [ -2.692447840000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.692447840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.331518170000000 ]- # 4 (S)  - [ -2.692447840000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.692447840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.331518170000000 ]- # 5 (Er)  - [  4.035230620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.035230620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.695137130000000 ]- # 6 (Er)  - [  4.035230620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.035230620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.695137130000001 ]dielectric_constant:  - [  6.910220430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.910220430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.912418040000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0575837000000000,  0.0000000000000000,  0.0004373400000000 ]  - 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