# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b8e8f11f-ba3a-431a-82bb-962098456d44/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 Rb2HgO2 / I4/mmm (139) / materials id 5072](https://mdr.nims.go.jp/datasets/8abbac8c-e466-4721-89df-8dc0d978186d)

## 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:  - [    -2.072762310000000,     2.072762310000000,     7.142198155000000 ] # a  - [     2.072762310000000,    -2.072762310000000,     7.142198155000000 ] # b  - [     2.072762310000000,     2.072762310000000,    -7.142198155000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.138553430000000,  0.138553430000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.861446570000000,  0.861446570000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Rb # 3    coordinates: [  0.333515090000000,  0.333515090000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.666484910000000,  0.666484910000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Hg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.241223992537765,     0.070006458676867 ] # a*  - [     0.241223992537765,     0.000000000000000,     0.070006458676867 ] # b*  - [     0.241223992537765,     0.241223992537765,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     4.145524620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.145524620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.284396310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.361446570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.861446570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.333515090000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.166484910000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.833515090000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.666484910000000 ]    mass: 85.467800    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:  - [    12.436573859999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.436573859999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.284396310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.138553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.361446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.361446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.361446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.361446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.361446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.361446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.361446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.361446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.361446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.638553430000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.861446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.861446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.861446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.861446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.861446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.861446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.861446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.861446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.861446570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Rb # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.333515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.333515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.333515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.333515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.333515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.333515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.333515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.333515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.333515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 46    coordinates: [  0.166666666666667,  0.166666666666667,  0.166484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.166484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.166484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.166484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.166484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.166484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.166484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.166484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.166484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.833515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.833515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.833515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.833515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.833515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.833515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.833515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.833515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.833515090000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.666484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.666484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.666484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.666484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.666484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.666484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.666484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.666484910000000 ]    mass: 85.467800    reduced_to: 46  - symbol: Rb # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.666484910000000 ]    mass: 85.467800    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)  - [ -1.210772830000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.210772830000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.507367810000000 ]- # 2 (O)  - [ -1.210772830000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.210772830000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.507367810000000 ]- # 3 (Rb)  - [  1.236883910000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.236883910000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.305885850000000 ]- # 4 (Rb)  - [  1.236883910000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.236883910000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.305885850000000 ]- # 5 (Hg)  - [ -0.052222150000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.052222150000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.402963920000000 ]dielectric_constant:  - [  2.879247620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.879247620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.738136130000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0235845700000000,  0.0000000000000000, -0.0004075100000000 ]  - [   0.0027487100000000,  0.0000000000000000, -0.0007367200000000 ]  - [   0.0027292500000000,  0.0000000000000000,  0.0009154100000000 ]  - [  -0.0014586400000000, -0.0000008800000000,  0.0000893000000000 ]  - [   0.0010710000000000,  0.0008857600000000, -0.0004359200000000 ]  - [   0.0010682000000000, -0.0008812700000000,  0.0006149500000000 ]  - [  -0.0014586400000000,  0.0000008800000000,  0.0000893000000000 ]  - [   0.0010710000000000, -0.0008857600000000, -0.0004359200000000 ]  - [   0.0010682000000000,  0.0008812700000000,  0.0006149500000000 ]  - [  -0.0001870000000000,  0.0001710500000000,  0.0013555100000000 ]  - [   0.0004217500000000,  0.0000001800000000, -0.0000921300000000 ]  - [  -0.0001835600000000, -0.0001730900000000, -0.0015337300000000 ]  - [  -0.0001284700000000,  0.0000000000000000,  0.0000235900000000 ]  - [   0.0002620000000000,  0.0000000000000000, -0.0000885400000000 ]  - [  -0.0001276200000000,  0.0000000000000000, -0.0002036400000000 ]  - [  -0.0001870000000000, -0.0001710500000000,  0.0013555100000000 ]  - [   0.0004217500000000, -0.0000001800000000, -0.0000921300000000 ]  - [  -0.0001835600000000,  0.0001730900000000, -0.0015337300000000 ]  - [  -0.0000774800000000, -0.0000016200000000,  0.0005462700000000 ]  - [   0.0001441800000000,  0.0000000000000000,  0.0000957600000000 ]  - [  -0.0000749700000000, -0.0000002400000000, -0.0003562300000000 ]  - [  -0.0000537300000000,  0.0000000000000000,  0.0001562700000000 ]  - [   0.0001079200000000,  0.0000000000000000,  0.0000918300000000 ]  - [  -0.0000530800000000,  0.0000000000000000,  0.0000271100000000 ]  - [  -0.0000774800000000,  0.0000016200000000,  0.0005462700000000 ]  - [   0.0001441800000000,  0.0000000000000000,  0.0000957600000000 ]  - [  -0.0000749700000000,  0.0000002400000000, -0.0003562300000000 ]  - [  -0.0073137900000000,  0.0000000000000000, -0.0001080000000000 ]  - [  -0.0000529200000000,  0.0000000000000000, -0.0011246500000000 ]  - [  -0.0000462700000000,  0.0000000000000000,  0.0009298000000000 ]  - 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