# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/667bf241-ff52-4fc6-af20-dfaf1b398f5c/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 YbCl2 / P4_2/mnm (136) / materials id 865716](https://mdr.nims.go.jp/datasets/59b460bb-3763-47fe-ab3d-27b1d68b4a40)

## 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_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     6.263905740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.263905740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.051035660000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000  - symbol: Cl # 3    coordinates: [  0.302458380000000,  0.302458380000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.697541620000000,  0.697541620000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.802458380000000,  0.197541620000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.197541620000000,  0.802458380000000,  0.500000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.159644803339585,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.159644803339585,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.246850456014006 ] # c*unit_cell:  lattice:  - [     6.263905740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.263905740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.051035660000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.302458380000000,  0.302458380000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.697541620000000,  0.697541620000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.802458380000000,  0.197541620000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.197541620000000,  0.802458380000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6supercell:  lattice:  - [    12.527811480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.527811480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.204142640000001 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Yb # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 173.054000    reduced_to: 17  - symbol: Cl # 33    coordinates: [  0.151229190000000,  0.151229190000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.651229190000000,  0.151229190000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.151229190000000,  0.651229190000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 36    coordinates: [  0.651229190000000,  0.651229190000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 37    coordinates: [  0.151229190000000,  0.151229190000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 38    coordinates: [  0.651229190000000,  0.151229190000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 39    coordinates: [  0.151229190000000,  0.651229190000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 40    coordinates: [  0.651229190000000,  0.651229190000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 41    coordinates: [  0.151229190000000,  0.151229190000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 42    coordinates: [  0.651229190000000,  0.151229190000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 43    coordinates: [  0.151229190000000,  0.651229190000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 44    coordinates: [  0.651229190000000,  0.651229190000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 45    coordinates: [  0.151229190000000,  0.151229190000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 46    coordinates: [  0.651229190000000,  0.151229190000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 47    coordinates: [  0.151229190000000,  0.651229190000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 48    coordinates: [  0.651229190000000,  0.651229190000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 49    coordinates: [  0.348770810000000,  0.348770810000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.848770810000000,  0.348770810000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.348770810000000,  0.848770810000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.848770810000000,  0.848770810000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.348770810000000,  0.348770810000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 54    coordinates: [  0.848770810000000,  0.348770810000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 55    coordinates: [  0.348770810000000,  0.848770810000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 56    coordinates: [  0.848770810000000,  0.848770810000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 57    coordinates: [  0.348770810000000,  0.348770810000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 58    coordinates: [  0.848770810000000,  0.348770810000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 59    coordinates: [  0.348770810000000,  0.848770810000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 60    coordinates: [  0.848770810000000,  0.848770810000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 61    coordinates: [  0.348770810000000,  0.348770810000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 62    coordinates: [  0.848770810000000,  0.348770810000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 63    coordinates: [  0.348770810000000,  0.848770810000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 64    coordinates: [  0.848770810000000,  0.848770810000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 65    coordinates: [  0.401229190000000,  0.098770810000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 66    coordinates: [  0.901229190000000,  0.098770810000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 67    coordinates: [  0.401229190000000,  0.598770810000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 68    coordinates: [  0.901229190000000,  0.598770810000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 69    coordinates: [  0.401229190000000,  0.098770810000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 70    coordinates: [  0.901229190000000,  0.098770810000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 71    coordinates: [  0.401229190000000,  0.598770810000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 72    coordinates: [  0.901229190000000,  0.598770810000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 73    coordinates: [  0.401229190000000,  0.098770810000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 74    coordinates: [  0.901229190000000,  0.098770810000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 75    coordinates: [  0.401229190000000,  0.598770810000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 76    coordinates: [  0.901229190000000,  0.598770810000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 77    coordinates: [  0.401229190000000,  0.098770810000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 78    coordinates: [  0.901229190000000,  0.098770810000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 79    coordinates: [  0.401229190000000,  0.598770810000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 80    coordinates: [  0.901229190000000,  0.598770810000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 81    coordinates: [  0.098770810000000,  0.401229190000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 82    coordinates: [  0.598770810000000,  0.401229190000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 83    coordinates: [  0.098770810000000,  0.901229190000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 84    coordinates: [  0.598770810000000,  0.901229190000000,  0.125000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 85    coordinates: [  0.098770810000000,  0.401229190000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 86    coordinates: [  0.598770810000000,  0.401229190000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 87    coordinates: [  0.098770810000000,  0.901229190000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 88    coordinates: [  0.598770810000000,  0.901229190000000,  0.375000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 89    coordinates: [  0.098770810000000,  0.401229190000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 90    coordinates: [  0.598770810000000,  0.401229190000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 91    coordinates: [  0.098770810000000,  0.901229190000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 92    coordinates: [  0.598770810000000,  0.901229190000000,  0.625000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 93    coordinates: [  0.098770810000000,  0.401229190000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 94    coordinates: [  0.598770810000000,  0.401229190000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 95    coordinates: [  0.098770810000000,  0.901229190000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 96    coordinates: [  0.598770810000000,  0.901229190000000,  0.875000000000000 ]    mass: 35.453000    reduced_to: 81born_effective_charge:- # 1 (Yb)  - [  2.340792220000000,  0.196661240000000,  0.000000000000000 ]  - [  0.196661240000000,  2.340792230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.619541260000000 ]- # 2 (Yb)  - [  2.340792230000000, -0.196661240000000,  0.000000000000000 ]  - [ -0.196661240000000,  2.340792220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.619541260000000 ]- # 3 (Cl)  - [ -1.170396110000000, -0.573339190000000,  0.000000000000000 ]  - [ -0.573339190000000, -1.170396110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.309770630000000 ]- # 4 (Cl)  - [ -1.170396110000000, -0.573339190000000,  0.000000000000000 ]  - [ -0.573339190000000, -1.170396110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.309770630000000 ]- # 5 (Cl)  - [ -1.170396110000000,  0.573339190000000,  0.000000000000000 ]  - [  0.573339190000000, -1.170396110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.309770630000000 ]- # 6 (Cl)  - [ -1.170396110000000,  0.573339190000000,  0.000000000000000 ]  - [  0.573339190000000, -1.170396110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.309770630000000 ]dielectric_constant:  - [  2.907709810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.907709810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.016003860000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0585921700000000, -0.0034298300000000,  0.0000000000000000 ]  - [   0.0035430900000000,  0.0002256200000000,  0.0000000000000000 ]  - [  -0.0022741300000000,  0.0002276300000000,  0.0000000000000000 ]  - [   0.0018226600000000,  0.0005914200000000,  0.0000000000000000 ]  - [  -0.0046650500000000,  0.0025938100000000, -0.0000105500000000 ]  - [   0.0014221300000000, -0.0001168200000000,  0.0000028500000000 ]  - [  -0.0012685100000000, -0.0001159600000000,  0.0000007000000000 ]  - [   0.0009413500000000,  0.0001729000000000,  0.0000008300000000 ]  - [  -0.0005607700000000,  0.0001574700000000,  0.0000000000000000 ]  - [   0.0003903600000000, -0.0000064100000000,  0.0000000000000000 ]  - [  -0.0003828700000000, -0.0000067700000000,  0.0000000000000000 ]  - [   0.0003678100000000,  0.0000006700000000,  0.0000000000000000 ]  - [  -0.0046650500000000,  0.0025938100000000,  0.0000105500000000 ]  - [   0.0014221300000000, -0.0001168200000000, -0.0000028500000000 ]  - [  -0.0012685100000000, -0.0001159600000000, -0.0000007000000000 ]  - [   0.0009413500000000,  0.0001729000000000, -0.0000008300000000 ]  - [   0.0022178200000000,  0.0025725000000000,  0.0040908000000000 ]  - [   0.0022220300000000, -0.0025675200000000, -0.0009675600000000 ]  - [   0.0022106600000000, -0.0025670900000000,  0.0009780900000000 ]  - [   0.0022151500000000,  0.0025631100000000, -0.0040871900000000 ]  - [   0.0000941900000000,  0.0000819600000000,  0.0004966500000000 ]  - [   0.0000954200000000, -0.0000817700000000, -0.0005255800000000 ]  - [   0.0000939400000000, -0.0000814900000000,  0.0005245000000000 ]  - 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