# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f6866b9-b057-435e-bb42-efce1227c30a/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 YbF2 / P4_2/mnm (136) / materials id 865934](https://mdr.nims.go.jp/datasets/9f6f9208-3972-4ef2-bd90-db0c1045c2a3)

## 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,   3 ]primitive_cell:  lattice:  - [     5.023406480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.023406480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.439450120000000 ] # 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: F  # 3    coordinates: [  0.307297560000000,  0.307297560000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.692702440000000,  0.692702440000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.807297560000000,  0.192702440000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.192702440000000,  0.807297560000000,  0.500000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.199068103284367,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.199068103284367,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.290744149532833 ] # c*unit_cell:  lattice:  - [     5.023406480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.023406480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.439450120000000 ] # 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: F  # 3    coordinates: [  0.307297560000000,  0.307297560000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.692702440000000,  0.692702440000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.807297560000000,  0.192702440000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.192702440000000,  0.807297560000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6supercell:  lattice:  - [    10.046812960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.046812960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.318350360000000 ] # 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,  0.333333333333333 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 173.054000    reduced_to: 13  - symbol: F  # 25    coordinates: [  0.153648780000000,  0.153648780000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.653648780000000,  0.153648780000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.153648780000000,  0.653648780000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.653648780000000,  0.653648780000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.153648780000000,  0.153648780000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.653648780000000,  0.153648780000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.153648780000000,  0.653648780000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.653648780000000,  0.653648780000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.153648780000000,  0.153648780000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 34    coordinates: [  0.653648780000000,  0.153648780000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 35    coordinates: [  0.153648780000000,  0.653648780000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 36    coordinates: [  0.653648780000000,  0.653648780000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 37    coordinates: [  0.346351220000000,  0.346351220000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.846351220000000,  0.346351220000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.346351220000000,  0.846351220000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.846351220000000,  0.846351220000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.346351220000000,  0.346351220000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.846351220000000,  0.346351220000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.346351220000000,  0.846351220000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.846351220000000,  0.846351220000000,  0.333333333333333 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 45    coordinates: [  0.346351220000000,  0.346351220000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 46    coordinates: [  0.846351220000000,  0.346351220000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 47    coordinates: [  0.346351220000000,  0.846351220000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 48    coordinates: [  0.846351220000000,  0.846351220000000,  0.666666666666667 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.403648780000000,  0.096351220000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.903648780000000,  0.096351220000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.403648780000000,  0.596351220000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.903648780000000,  0.596351220000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.403648780000000,  0.096351220000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.903648780000000,  0.096351220000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.403648780000000,  0.596351220000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.903648780000000,  0.596351220000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.403648780000000,  0.096351220000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 58    coordinates: [  0.903648780000000,  0.096351220000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 59    coordinates: [  0.403648780000000,  0.596351220000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 60    coordinates: [  0.903648780000000,  0.596351220000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 61    coordinates: [  0.096351220000000,  0.403648780000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.596351220000000,  0.403648780000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 63    coordinates: [  0.096351220000000,  0.903648780000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.596351220000000,  0.903648780000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.096351220000000,  0.403648780000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 66    coordinates: [  0.596351220000000,  0.403648780000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 67    coordinates: [  0.096351220000000,  0.903648780000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 68    coordinates: [  0.596351220000000,  0.903648780000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 69    coordinates: [  0.096351220000000,  0.403648780000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 70    coordinates: [  0.596351220000000,  0.403648780000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 71    coordinates: [  0.096351220000000,  0.903648780000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 72    coordinates: [  0.596351220000000,  0.903648780000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 61born_effective_charge:- # 1 (Yb)  - [  2.315443170000000,  0.140568400000000,  0.000000000000000 ]  - [  0.140568400000000,  2.315443180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.642620690000000 ]- # 2 (Yb)  - [  2.315443180000000, -0.140568400000000,  0.000000000000000 ]  - [ -0.140568400000000,  2.315443170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.642620690000000 ]- # 3 (F)  - [ -1.157721590000000, -0.429877480000000,  0.000000000000000 ]  - [ -0.429877470000000, -1.157721590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.321310340000000 ]- # 4 (F)  - [ -1.157721590000000, -0.429877480000000,  0.000000000000000 ]  - [ -0.429877470000000, -1.157721590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.321310340000000 ]- # 5 (F)  - [ -1.157721590000000,  0.429877470000000,  0.000000000000000 ]  - [  0.429877480000000, -1.157721590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.321310340000000 ]- # 6 (F)  - [ -1.157721590000000,  0.429877470000000,  0.000000000000000 ]  - [  0.429877480000000, -1.157721590000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.321310340000000 ]dielectric_constant:  - [  2.173822850000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.173822850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.291705340000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1055207900000000, -0.0168927000000000,  0.0000000000000000 ]  - [   0.0107256100000000,  0.0006856600000000,  0.0000000000000000 ]  - [  -0.0049986600000000,  0.0006863700000000,  0.0000000000000000 ]  - [   0.0038462700000000,  0.0005707700000000,  0.0000000000000000 ]  - [  -0.0088636600000000,  0.0021145400000000, -0.0000428200000000 ]  - [   0.0036162200000000, -0.0001915700000000,  0.0000083500000000 ]  - [  -0.0025259100000000, -0.0001899500000000, -0.0000029900000000 ]  - [   0.0023092800000000,  0.0003973700000000, -0.0000009800000000 ]  - 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