# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79df21f0-8f9b-47ad-a3da-1f2c197c8c35/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 SbClO / P4/nmm (129) / materials id 989196](https://mdr.nims.go.jp/datasets/3793ee1f-8ea7-47ad-ad12-0f991b348e50)

## 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:  - [     3.748525670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.748525670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.518332530000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.836657140000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.163342860000000 ]    mass: 121.760000  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.661332030000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.338667970000000 ]    mass: 35.453000  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.266771549146147,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.266771549146147,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.133008216384385 ] # c*unit_cell:  lattice:  - [     3.748525670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.748525670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.518332530000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.836657140000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.163342860000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.661332030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.338667970000000 ]    mass: 35.453000    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6supercell:  lattice:  - [    11.245577010000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.245577010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.036665060000001 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.418328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.418328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.418328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.418328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.418328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.418328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.418328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.418328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.418328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.918328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.918328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.918328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.918328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.918328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.918328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.918328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.918328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.918328570000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.081671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.081671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.081671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.081671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.081671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.081671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.081671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.081671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.081671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.581671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.581671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.581671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.581671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.581671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.581671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.581671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.581671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.581671430000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Cl # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.330666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.330666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.330666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.330666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.330666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.330666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.330666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.330666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.330666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.830666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.830666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 48    coordinates: [  0.833333333333333,  0.000000000000000,  0.830666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 49    coordinates: [  0.166666666666667,  0.333333333333333,  0.830666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 50    coordinates: [  0.500000000000000,  0.333333333333333,  0.830666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 51    coordinates: [  0.833333333333333,  0.333333333333333,  0.830666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 52    coordinates: [  0.166666666666667,  0.666666666666667,  0.830666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 53    coordinates: [  0.500000000000000,  0.666666666666667,  0.830666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 54    coordinates: [  0.833333333333333,  0.666666666666667,  0.830666015000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 55    coordinates: [  0.000000000000000,  0.166666666666667,  0.169333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.333333333333333,  0.166666666666667,  0.169333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 57    coordinates: [  0.666666666666667,  0.166666666666667,  0.169333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.169333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 59    coordinates: [  0.333333333333333,  0.500000000000000,  0.169333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 60    coordinates: [  0.666666666666667,  0.500000000000000,  0.169333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 61    coordinates: [  0.000000000000000,  0.833333333333333,  0.169333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 62    coordinates: [  0.333333333333333,  0.833333333333333,  0.169333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 63    coordinates: [  0.666666666666667,  0.833333333333333,  0.169333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.669333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.669333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.669333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.669333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.669333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.669333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.669333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.669333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.669333985000000 ]    mass: 35.453000    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91born_effective_charge:- # 1 (Sb)  - [  5.908551440000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.908551440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.235964410000000 ]- # 2 (Sb)  - [  5.908551440000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.908551440000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.235964410000000 ]- # 3 (Cl)  - [ -2.417525410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.417525410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.156103390000000 ]- # 4 (Cl)  - [ -2.417525410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.417525410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.156103390000000 ]- # 5 (O)  - [ -3.491026030000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.491026030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.079861020000000 ]- # 6 (O)  - [ -3.491026030000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.491026030000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.079861020000000 ]dielectric_constant:  - [  7.534959560000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.534959560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.959311390000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0825188000000000,  0.0000000000000000,  0.0018465200000000 ]  - 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