# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4585c6cf-d78d-4757-8e3f-a9f4fe203de7/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 RbHO / P2_1/m (11) / materials id 643043](https://mdr.nims.go.jp/datasets/6c6c8d25-27ba-4ffa-8169-cfbf54bf5e54)

## 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: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.175738680000000,     0.000000000000000,     0.035456350000000 ] # a  - [     0.000000000000000,     4.148517960000000,     0.000000000000000 ] # b  - [    -1.526517230000000,     0.000000000000000,     5.779429540000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.175131430000000,  0.250000000000000,  0.288393830000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.824868570000000,  0.750000000000000,  0.711606170000000 ]    mass: 85.467800  - symbol: H  # 3    coordinates: [  0.477533300000000,  0.250000000000000,  0.922936410000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.522466700000000,  0.750000000000000,  0.077063590000000 ]    mass: 1.007940  - symbol: O  # 5    coordinates: [  0.323999530000000,  0.250000000000000,  0.770242580000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.676000470000000,  0.750000000000000,  0.229757420000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.238942702762131,     0.000000000000000,     0.063111791609308 ] # a*  - [     0.000000000000000,     0.241049938711125,     0.000000000000000 ] # b*  - [    -0.001465894867382,     0.000000000000000,     0.172640271729582 ] # c*unit_cell:  lattice:  - [     4.175738680000000,     0.000000000000000,     0.035456350000000 ] # a  - [     0.000000000000000,     4.148517960000000,     0.000000000000000 ] # b  - [    -1.526517230000000,     0.000000000000000,     5.779429540000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.175131430000000,  0.250000000000000,  0.288393830000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.824868570000000,  0.750000000000000,  0.711606170000000 ]    mass: 85.467800    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.477533300000000,  0.250000000000000,  0.922936410000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.522466700000000,  0.750000000000000,  0.077063590000000 ]    mass: 1.007940    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.323999530000000,  0.250000000000000,  0.770242580000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.676000470000000,  0.750000000000000,  0.229757420000000 ]    mass: 15.999400    reduced_to: 6supercell:  lattice:  - [    12.527216040000001,     0.000000000000000,     0.106369050000000 ] # a  - [     0.000000000000000,    12.445553880000002,     0.000000000000000 ] # b  - [    -3.053034460000000,     0.000000000000000,    11.558859080000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.058377143333333,  0.083333333333333,  0.144196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.391710476666667,  0.083333333333333,  0.144196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.725043810000000,  0.083333333333333,  0.144196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.058377143333333,  0.416666666666667,  0.144196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.391710476666667,  0.416666666666667,  0.144196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.725043810000000,  0.416666666666667,  0.144196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.058377143333333,  0.750000000000000,  0.144196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.391710476666667,  0.750000000000000,  0.144196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.725043810000000,  0.750000000000000,  0.144196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.058377143333333,  0.083333333333333,  0.644196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.391710476666667,  0.083333333333333,  0.644196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.725043810000000,  0.083333333333333,  0.644196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.058377143333333,  0.416666666666667,  0.644196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.391710476666667,  0.416666666666667,  0.644196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 15    coordinates: [  0.725043810000000,  0.416666666666667,  0.644196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 16    coordinates: [  0.058377143333333,  0.750000000000000,  0.644196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 17    coordinates: [  0.391710476666667,  0.750000000000000,  0.644196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.725043810000000,  0.750000000000000,  0.644196915000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.274956190000000,  0.250000000000000,  0.355803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.608289523333333,  0.250000000000000,  0.355803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 21    coordinates: [  0.941622856666667,  0.250000000000000,  0.355803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 22    coordinates: [  0.274956190000000,  0.583333333333333,  0.355803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 23    coordinates: [  0.608289523333333,  0.583333333333333,  0.355803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 24    coordinates: [  0.941622856666667,  0.583333333333333,  0.355803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 25    coordinates: [  0.274956190000000,  0.916666666666667,  0.355803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 26    coordinates: [  0.608289523333333,  0.916666666666667,  0.355803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 27    coordinates: [  0.941622856666667,  0.916666666666667,  0.355803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 28    coordinates: [  0.274956190000000,  0.250000000000000,  0.855803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 29    coordinates: [  0.608289523333333,  0.250000000000000,  0.855803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 30    coordinates: [  0.941622856666667,  0.250000000000000,  0.855803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 31    coordinates: [  0.274956190000000,  0.583333333333333,  0.855803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 32    coordinates: [  0.608289523333333,  0.583333333333333,  0.855803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 33    coordinates: [  0.941622856666667,  0.583333333333333,  0.855803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 34    coordinates: [  0.274956190000000,  0.916666666666667,  0.855803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 35    coordinates: [  0.608289523333333,  0.916666666666667,  0.855803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 36    coordinates: [  0.941622856666667,  0.916666666666667,  0.855803085000000 ]    mass: 85.467800    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.159177766666667,  0.083333333333333,  0.461468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.492511100000000,  0.083333333333333,  0.461468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.825844433333333,  0.083333333333333,  0.461468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.159177766666667,  0.416666666666667,  0.461468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.492511100000000,  0.416666666666667,  0.461468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.825844433333333,  0.416666666666667,  0.461468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.159177766666667,  0.750000000000000,  0.461468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.492511100000000,  0.750000000000000,  0.461468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.825844433333333,  0.750000000000000,  0.461468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.159177766666667,  0.083333333333333,  0.961468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.492511100000000,  0.083333333333333,  0.961468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 48    coordinates: [  0.825844433333333,  0.083333333333333,  0.961468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 49    coordinates: [  0.159177766666667,  0.416666666666667,  0.961468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 50    coordinates: [  0.492511100000000,  0.416666666666667,  0.961468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 51    coordinates: [  0.825844433333333,  0.416666666666667,  0.961468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 52    coordinates: [  0.159177766666667,  0.750000000000000,  0.961468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 53    coordinates: [  0.492511100000000,  0.750000000000000,  0.961468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 54    coordinates: [  0.825844433333333,  0.750000000000000,  0.961468205000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 55    coordinates: [  0.174155566666667,  0.250000000000000,  0.038531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.507488900000000,  0.250000000000000,  0.038531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 57    coordinates: [  0.840822233333333,  0.250000000000000,  0.038531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 58    coordinates: [  0.174155566666667,  0.583333333333333,  0.038531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 59    coordinates: [  0.507488900000000,  0.583333333333333,  0.038531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 60    coordinates: [  0.840822233333333,  0.583333333333333,  0.038531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 61    coordinates: [  0.174155566666667,  0.916666666666667,  0.038531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 62    coordinates: [  0.507488900000000,  0.916666666666667,  0.038531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 63    coordinates: [  0.840822233333333,  0.916666666666667,  0.038531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 64    coordinates: [  0.174155566666667,  0.250000000000000,  0.538531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 65    coordinates: [  0.507488900000000,  0.250000000000000,  0.538531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 66    coordinates: [  0.840822233333333,  0.250000000000000,  0.538531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 67    coordinates: [  0.174155566666667,  0.583333333333333,  0.538531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 68    coordinates: [  0.507488900000000,  0.583333333333333,  0.538531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 69    coordinates: [  0.840822233333333,  0.583333333333333,  0.538531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 70    coordinates: [  0.174155566666667,  0.916666666666667,  0.538531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 71    coordinates: [  0.507488900000000,  0.916666666666667,  0.538531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 72    coordinates: [  0.840822233333333,  0.916666666666667,  0.538531795000000 ]    mass: 1.007940    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.107999843333333,  0.083333333333333,  0.385121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.441333176666667,  0.083333333333333,  0.385121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.774666510000000,  0.083333333333333,  0.385121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.107999843333333,  0.416666666666667,  0.385121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.441333176666667,  0.416666666666667,  0.385121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.774666510000000,  0.416666666666667,  0.385121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.107999843333333,  0.750000000000000,  0.385121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.441333176666667,  0.750000000000000,  0.385121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.774666510000000,  0.750000000000000,  0.385121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.107999843333333,  0.083333333333333,  0.885121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.441333176666667,  0.083333333333333,  0.885121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.774666510000000,  0.083333333333333,  0.885121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.107999843333333,  0.416666666666667,  0.885121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 86    coordinates: [  0.441333176666667,  0.416666666666667,  0.885121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 87    coordinates: [  0.774666510000000,  0.416666666666667,  0.885121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 88    coordinates: [  0.107999843333333,  0.750000000000000,  0.885121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 89    coordinates: [  0.441333176666667,  0.750000000000000,  0.885121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 90    coordinates: [  0.774666510000000,  0.750000000000000,  0.885121290000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 91    coordinates: [  0.225333490000000,  0.250000000000000,  0.114878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.558666823333333,  0.250000000000000,  0.114878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.892000156666667,  0.250000000000000,  0.114878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.225333490000000,  0.583333333333333,  0.114878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.558666823333333,  0.583333333333333,  0.114878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.892000156666667,  0.583333333333333,  0.114878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.225333490000000,  0.916666666666667,  0.114878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 98    coordinates: [  0.558666823333333,  0.916666666666667,  0.114878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 99    coordinates: [  0.892000156666667,  0.916666666666667,  0.114878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 100    coordinates: [  0.225333490000000,  0.250000000000000,  0.614878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 101    coordinates: [  0.558666823333333,  0.250000000000000,  0.614878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 102    coordinates: [  0.892000156666667,  0.250000000000000,  0.614878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 103    coordinates: [  0.225333490000000,  0.583333333333333,  0.614878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 104    coordinates: [  0.558666823333333,  0.583333333333333,  0.614878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 105    coordinates: [  0.892000156666667,  0.583333333333333,  0.614878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 106    coordinates: [  0.225333490000000,  0.916666666666667,  0.614878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 107    coordinates: [  0.558666823333333,  0.916666666666667,  0.614878710000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 108    coordinates: [  0.892000156666667,  0.916666666666667,  0.614878710000000 ]    mass: 15.999400    reduced_to: 91born_effective_charge:- # 1 (Rb)  - [  1.202891970000000,  0.000000000000000,  0.012532700000000 ]  - [  0.000000000000000,  1.155381120000000,  0.000000000000000 ]  - [  0.013628810000000,  0.000000000000000,  1.195551870000000 ]- # 2 (Rb)  - [  1.202891970000000,  0.000000000000000,  0.012532700000000 ]  - [  0.000000000000000,  1.155381120000000,  0.000000000000000 ]  - [  0.013628810000000,  0.000000000000000,  1.195551870000000 ]- # 3 (H)  - [  0.211332300000000,  0.000000000000000, -0.131397820000000 ]  - [  0.000000000000000,  0.432627010000000,  0.000000000000000 ]  - [ -0.114111020000000,  0.000000000000000,  0.071874480000000 ]- # 4 (H)  - [  0.211332300000000,  0.000000000000000, -0.131397820000000 ]  - [  0.000000000000000,  0.432627010000000,  0.000000000000000 ]  - [ -0.114111020000000,  0.000000000000000,  0.071874480000000 ]- # 5 (O)  - [ -1.414224270000000,  0.000000000000000,  0.118865120000000 ]  - [  0.000000000000000, -1.588008130000000,  0.000000000000000 ]  - [  0.100482210000000,  0.000000000000000, -1.267426360000000 ]- # 6 (O)  - [ -1.414224270000000,  0.000000000000000,  0.118865120000000 ]  - [  0.000000000000000, -1.588008130000000,  0.000000000000000 ]  - [  0.100482210000000,  0.000000000000000, -1.267426360000000 ]dielectric_constant:  - [  2.560423090000000,  0.000000000000000, -0.070838170000000 ]  - [  0.000000000000000,  2.650224060000000,  0.000000000000000 ]  - [ -0.070838920000000,  0.000000000000000,  2.500721620000000 ]displacements:- atom:    1  displacement:    [   0.0099996395309782,  0.0000000000000000,  0.0000849073053308 ]  forces:  - [  -0.0244472400000000,  0.0000000000000000,  0.0006298800000000 ]  - 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