# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60089f2f-9517-4d57-a5b8-c019122bb0a2/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 Cs2HgO2 / I4/mmm (139) / materials id 7232](https://mdr.nims.go.jp/datasets/5b100325-3384-4463-95eb-92497cd4c97b)

## 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:  - [    -2.184606975000000,     2.184606975000000,     7.268572740000000 ] # a  - [     2.184606975000000,    -2.184606975000000,     7.268572740000000 ] # b  - [     2.184606975000000,     2.184606975000000,    -7.268572740000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.136127390000000,  0.136127390000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.863872610000000,  0.863872610000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Cs # 3    coordinates: [  0.334550740000000,  0.334550740000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 4    coordinates: [  0.665449260000000,  0.665449260000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Hg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.228874120481099,     0.068789295764824 ] # a*  - [     0.228874120481099,     0.000000000000000,     0.068789295764824 ] # b*  - [     0.228874120481099,     0.228874120481099,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.369213950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.369213950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.537145480000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.363872610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.863872610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.334550740000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.165449260000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.834550740000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.665449260000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Hg # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 9  - symbol: Hg # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 9supercell:  lattice:  - [    13.107641850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.107641850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.537145480000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.136127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.363872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.363872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.363872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.363872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.363872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.363872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.363872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.363872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.363872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.636127390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.863872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.863872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.863872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.863872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.863872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.863872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.863872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.863872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.863872610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Cs # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.334550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.334550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.334550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.334550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.334550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.334550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.334550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.334550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.334550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.165449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.165449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.165449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.165449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.165449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.165449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.165449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.165449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.165449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.834550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.834550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.834550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.834550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.834550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.834550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.834550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.834550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.834550740000000 ]    mass: 132.905452    reduced_to: 37  - symbol: Cs # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.665449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.665449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.665449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.665449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.665449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.665449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.665449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.665449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Cs # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.665449260000000 ]    mass: 132.905452    reduced_to: 46  - symbol: Hg # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 82    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 83    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 84    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 85    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 86    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 87    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 88    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 89    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 90    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 200.590000    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -1.333663050000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.333663050000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.751710690000000 ]- # 2 (O)  - [ -1.333663050000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.333663050000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.751710690000000 ]- # 3 (Cs)  - [  1.356786430000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.356786430000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.380595320000000 ]- # 4 (Cs)  - [  1.356786430000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.356786430000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.380595320000000 ]- # 5 (Hg)  - [ -0.046246750000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.046246750000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.742230730000000 ]dielectric_constant:  - [  3.058269730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.058269730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.189431760000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0186286500000000,  0.0000000000000000, -0.0005482800000000 ]  - [   0.0021305600000000,  0.0000000000000000, -0.0006779800000000 ]  - [   0.0021563500000000,  0.0000000000000000,  0.0005621700000000 ]  - [  -0.0015628300000000, -0.0000192300000000, -0.0000598400000000 ]  - [   0.0011988900000000,  0.0009375700000000, -0.0006565300000000 ]  - [   0.0012482300000000, -0.0009869800000000,  0.0005081600000000 ]  - [  -0.0015628300000000,  0.0000192300000000, -0.0000598400000000 ]  - [   0.0011988900000000, -0.0009375700000000, -0.0006565300000000 ]  - [   0.0012482300000000,  0.0009869800000000,  0.0005081600000000 ]  - [  -0.0001978200000000,  0.0000706700000000,  0.0014832400000000 ]  - [   0.0004503000000000,  0.0000196400000000,  0.0000574700000000 ]  - [  -0.0002474600000000, -0.0000210000000000, -0.0013316800000000 ]  - [  -0.0001411400000000,  0.0000000000000000,  0.0001835300000000 ]  - [   0.0003312300000000,  0.0000000000000000,  0.0000725300000000 ]  - [  -0.0001795900000000,  0.0000000000000000, -0.0000683700000000 ]  - [  -0.0001978200000000, -0.0000706700000000,  0.0014832400000000 ]  - [   0.0004503000000000, -0.0000196400000000,  0.0000574700000000 ]  - [  -0.0002474600000000,  0.0000210000000000, -0.0013316800000000 ]  - [  -0.0000463000000000,  0.0000373400000000,  0.0003915900000000 ]  - [   0.0001444600000000,  0.0000193700000000, -0.0000561800000000 ]  - [  -0.0000963200000000,  0.0000133700000000, -0.0005281000000000 ]  - [  -0.0000377300000000,  0.0000000000000000,  0.0000153100000000 ]  - [   0.0001136600000000,  0.0000000000000000, -0.0000714200000000 ]  - [  -0.0000758600000000,  0.0000000000000000, -0.0001260800000000 ]  - [  -0.0000463000000000, -0.0000373400000000,  0.0003915900000000 ]  - [   0.0001444600000000, -0.0000193700000000, -0.0000561800000000 ]  - [  -0.0000963200000000, -0.0000133700000000, -0.0005281000000000 ]  - [  -0.0076287800000000,  0.0000000000000000,  0.0000608600000000 ]  - [  -0.0000279400000000,  0.0000000000000000, -0.0008722600000000 ]  - [   0.0000169300000000,  0.0000000000000000,  0.0009745000000000 ]  - 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