# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44f76597-9b9b-4705-84a9-c967f623b682/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 Dy2SeO2 / I4/mmm (139) / materials id 769253](https://mdr.nims.go.jp/datasets/c5261154-8cd0-40b9-bdfe-a420729b6585)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.890158635000000,     1.890158635000000,     5.967694270000000 ] # a  - [     1.890158635000000,    -1.890158635000000,     5.967694270000000 ] # b  - [     1.890158635000000,     1.890158635000000,    -5.967694270000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.344436750000000,  0.344436750000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Dy # 2    coordinates: [  0.655563250000000,  0.655563250000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: O  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.264528061688325,     0.083784452986061 ] # a*  - [     0.264528061688325,     0.000000000000000,     0.083784452986061 ] # b*  - [     0.264528061688325,     0.264528061688325,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.780317270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.780317270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.935388540000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.155563250000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.655563250000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    11.340951810000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.340951810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.935388540000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.344436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.155563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.155563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.155563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.155563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.155563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.155563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.155563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.155563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.155563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.844436750000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.655563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.655563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.655563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.655563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.655563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.655563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.655563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.655563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.655563250000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Se # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64born_effective_charge:- # 1 (Dy)  - [  4.472675150000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.472675150000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.571806640000000 ]- # 2 (Dy)  - [  4.472675150000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.472675150000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.571806640000000 ]- # 3 (Se)  - [ -3.188127470000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.188127470000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.842962080000000 ]- # 4 (O)  - [ -2.878611420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.878611420000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.650325600000000 ]- # 5 (O)  - [ -2.878611420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.878611420000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.650325600000000 ]dielectric_constant:  - [  7.638217470000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.638217470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.379489960000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1384431300000000,  0.0000000000000000, -0.0016054700000000 ]  - [   0.0265788100000000,  0.0000000000000000,  0.0012385000000000 ]  - [   0.0262643900000000,  0.0000000000000000, -0.0074130000000000 ]  - [  -0.0058464900000000, -0.0000438100000000, -0.0031209500000000 ]  - [   0.0028408400000000,  0.0027220500000000, -0.0036143400000000 ]  - [   0.0028514800000000, -0.0027074600000000, -0.0025875200000000 ]  - [  -0.0058464900000000,  0.0000438100000000, -0.0031209500000000 ]  - [   0.0028408400000000, -0.0027220500000000, -0.0036143400000000 ]  - [   0.0028514800000000,  0.0027074600000000, -0.0025875200000000 ]  - [  -0.0001299500000000,  0.0183453400000000, -0.0092435800000000 ]  - [   0.0052143200000000,  0.0000066100000000,  0.0031010600000000 ]  - [  -0.0000738200000000, -0.0181748300000000,  0.0153474900000000 ]  - [  -0.0008081200000000,  0.0000000000000000,  0.0022321700000000 ]  - [   0.0016736400000000,  0.0000000000000000,  0.0031091500000000 ]  - [  -0.0008007500000000,  0.0000000000000000,  0.0039923400000000 ]  - [  -0.0001299500000000, -0.0183453400000000, -0.0092435800000000 ]  - [   0.0052143200000000, -0.0000066100000000,  0.0031010600000000 ]  - [  -0.0000738200000000,  0.0181748300000000,  0.0153474900000000 ]  - [  -0.0011147800000000,  0.0000253800000000, -0.0021537100000000 ]  - [   0.0021796600000000,  0.0000030000000000, -0.0031119200000000 ]  - [  -0.0011185200000000, -0.0000214000000000, -0.0040661300000000 ]  - [  -0.0008761000000000,  0.0000000000000000, -0.0026440700000000 ]  - [   0.0017353900000000,  0.0000000000000000, -0.0031125800000000 ]  - [  -0.0008802100000000,  0.0000000000000000, -0.0035785400000000 ]  - [  -0.0011147800000000, -0.0000253800000000, -0.0021537100000000 ]  - [   0.0021796600000000, -0.0000030000000000, -0.0031119200000000 ]  - [  -0.0011185200000000,  0.0000214000000000, -0.0040661300000000 ]  - [  -0.0074429300000000,  0.0000000000000000,  0.0030728000000000 ]  - [   0.0033748700000000,  0.0000000000000000,  0.0051010200000000 ]  - [   0.0033780600000000,  0.0000000000000000,  0.0011083100000000 ]  - 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