# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/649a0f7b-a18f-4723-9b3c-c9ef2b627af2/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 RbAsF6 / R-3 (148) / materials id 9819](https://mdr.nims.go.jp/datasets/cc1f66da-b750-43d9-a89f-818d0c7b0051)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.780354053333337,     2.182588506666664,     2.510709403333331 ] # a  - [    -3.780354116666663,     2.182588396666664,     2.510709403333331 ] # b  - [     0.000000063333337,    -4.365176903333335,     2.510709403333331 ] # c  points:  - symbol: F  # 1    coordinates: [  0.922634070000000,  0.206643570000001,  0.279171720000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.206643600000000,  0.279171690000001,  0.922634070000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.720828280000000,  0.077365960000002,  0.793356400000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.793356400000000,  0.720828310000002,  0.077365930000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.077365930000000,  0.793356430000002,  0.720828280000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.279171720000000,  0.922634040000001,  0.206643600000000 ]    mass: 18.998403  - symbol: As # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.132262741679155,     0.076361931965560,     0.132764601467133 ] # a*  - [    -0.132262743901120,     0.076361928127621,     0.132764601467133 ] # b*  - [     0.000000002221964,    -0.152723860093181,     0.132764601467133 ] # c*unit_cell:  lattice:  - [     7.560708170000000,     0.000000110000000,     0.000000000000000 ] # a  - [    -3.780354180000000,     6.547765300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.532128210000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.453150950000000,  0.190311400000000,  0.469483120000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.737160480000000,  0.546849050000000,  0.469483120000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.190311400000000,  0.737160480000000,  0.530516880000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.262839520000000,  0.453150950000000,  0.530516880000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.546849050000000,  0.809688600000000,  0.530516880000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.809688600000000,  0.262839520000000,  0.469483120000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.119817610000000,  0.523644730000000,  0.802816460000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.403827150000000,  0.880182390000000,  0.802816460000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.856978070000000,  0.070493820000000,  0.863850210000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.929506180000000,  0.786484280000000,  0.863850210000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.213515720000000,  0.143021930000000,  0.863850210000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.476355270000000,  0.596172850000000,  0.802816460000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.786484280000000,  0.856978070000000,  0.136149790000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.070493820000000,  0.213515720000000,  0.136149790000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.523644730000000,  0.403827150000000,  0.197183540000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.596172850000000,  0.119817610000000,  0.197183540000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.880182390000000,  0.476355270000000,  0.197183540000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.143021930000000,  0.929506180000000,  0.136149790000000 ]    mass: 18.998403    reduced_to: 6  - symbol: As # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 74.921600    reduced_to: 19  - symbol: Rb # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 22supercell:  lattice:  - [     7.560708170000000,     0.000000110000000,     0.000000000000000 ] # a  - [    -3.780354180000000,     6.547765300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.064256420000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.453150950000000,  0.190311400000000,  0.234741560000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.453150950000000,  0.190311400000000,  0.734741560000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.737160480000000,  0.546849050000000,  0.234741560000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.737160480000000,  0.546849050000000,  0.734741560000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.190311400000000,  0.737160480000000,  0.265258440000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.190311400000000,  0.737160480000000,  0.765258440000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.262839520000000,  0.453150950000000,  0.265258440000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.262839520000000,  0.453150950000000,  0.765258440000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.546849050000000,  0.809688600000000,  0.265258440000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.546849050000000,  0.809688600000000,  0.765258440000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.809688600000000,  0.262839520000000,  0.234741560000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.809688600000000,  0.262839520000000,  0.734741560000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.119817610000000,  0.523644730000000,  0.401408230000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.119817610000000,  0.523644730000000,  0.901408230000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.403827150000000,  0.880182390000000,  0.401408230000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.403827150000000,  0.880182390000000,  0.901408230000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 17    coordinates: [  0.856978070000000,  0.070493820000000,  0.431925105000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.856978070000000,  0.070493820000000,  0.931925105000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 19    coordinates: [  0.929506180000000,  0.786484280000000,  0.431925105000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.929506180000000,  0.786484280000000,  0.931925105000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 21    coordinates: [  0.213515720000000,  0.143021930000000,  0.431925105000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.213515720000000,  0.143021930000000,  0.931925105000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 23    coordinates: [  0.476355270000000,  0.596172850000000,  0.401408230000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.476355270000000,  0.596172850000000,  0.901408230000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 25    coordinates: [  0.786484280000000,  0.856978070000000,  0.068074895000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.786484280000000,  0.856978070000000,  0.568074895000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.070493820000000,  0.213515720000000,  0.068074895000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.070493820000000,  0.213515720000000,  0.568074895000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 29    coordinates: [  0.523644730000000,  0.403827150000000,  0.098591770000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.523644730000000,  0.403827150000000,  0.598591770000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 31    coordinates: [  0.596172850000000,  0.119817610000000,  0.098591770000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.596172850000000,  0.119817610000000,  0.598591770000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 33    coordinates: [  0.880182390000000,  0.476355270000000,  0.098591770000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.880182390000000,  0.476355270000000,  0.598591770000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.143021930000000,  0.929506180000000,  0.068074895000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.143021930000000,  0.929506180000000,  0.568074895000000 ]    mass: 18.998403    reduced_to: 11  - symbol: As # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.166666665000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666665000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333335000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.833333335000000 ]    mass: 74.921600    reduced_to: 37  - symbol: Rb # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.416666665000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.916666665000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.083333335000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.583333335000000 ]    mass: 85.467800    reduced_to: 43born_effective_charge:- # 1 (F)  - [ -0.880167400000000, -0.242633730000000,  0.216548480000000 ]  - [ -0.232334320000000, -0.770619830000000,  0.184880410000000 ]  - [  0.219343850000000,  0.180182560000000, -0.868056300000000 ]- # 2 (F)  - [ -0.592339523863583,  0.066156818662375,  0.051836891954072 ]  - [  0.076456227773470, -1.058447706136417, -0.279976689574421 ]  - [  0.046370749052530, -0.280048626523926, -0.868056300000000 ]- # 3 (F)  - [ -1.003673921137037,  0.161027797321364, -0.268385371954072 ]  - [  0.171327206199475, -0.647113308862964,  0.095096279574421 ]  - [ -0.265714599052530,  0.099866066523926, -0.868056299999999 ]- # 4 (F)  - [ -0.592339523863583,  0.066156818662375,  0.051836891954072 ]  - [  0.076456227773470, -1.058447706136417, -0.279976689574421 ]  - [  0.046370749052530, -0.280048626523926, -0.868056300000000 ]- # 5 (F)  - [ -0.880167400000000, -0.242633730000000,  0.216548480000000 ]  - [ -0.232334320000000, -0.770619830000000,  0.184880410000000 ]  - [  0.219343850000000,  0.180182560000000, -0.868056300000000 ]- # 6 (F)  - [ -1.003673921137037,  0.161027797321364, -0.268385371954072 ]  - [  0.171327206199475, -0.647113308862964,  0.095096279574421 ]  - [ -0.265714599052530,  0.099866066523926, -0.868056299999999 ]- # 7 (As)  - [  3.681774780000000,  0.053098580000000,  0.000000000000000 ]  - [ -0.053098580000000,  3.681774780000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.898786010000000 ]- # 8 (Rb)  - [  1.270586900000000, -0.022200350000000, -0.000000000000000 ]  - [  0.022200350000000,  1.270586900000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.309551800000000 ]dielectric_constant:  - [  2.003579450000000, -0.000000100000000,  0.000000000000000 ]  - [  0.000000100000000,  2.003579450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.042351600000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000001454890,  0.0000000000000000 ]  forces:  - [  -0.1122347300000000, -0.0602423900000000,  0.0613736200000000 ]  - [   0.0006675300000000,  0.0001539400000000, -0.0007372300000000 ]  - [  -0.0019522400000000,  0.0083659100000000, -0.0013390000000000 ]  - [  -0.0001998400000000, -0.0006671800000000, -0.0007423300000000 ]  - [   0.0003888000000000,  0.0004762800000000,  0.0004769500000000 ]  - [   0.0003449900000000, -0.0004711200000000,  0.0002735700000000 ]  - [   0.0021752200000000, -0.0014909700000000, -0.0002638000000000 ]  - [   0.0002239000000000,  0.0005371300000000,  0.0003097300000000 ]  - [  -0.0011640600000000, -0.0011311900000000,  0.0012205100000000 ]  - [  -0.0005677500000000, -0.0000989200000000,  0.0002938400000000 ]  - [   0.0275209600000000,  0.0084696100000000, -0.0027163700000000 ]  - [  -0.0004810600000000,  0.0005041900000000, -0.0007363600000000 ]  - [   0.0012342100000000,  0.0005132600000000, -0.0008417900000000 ]  - [   0.0007169500000000,  0.0001567800000000, -0.0006086100000000 ]  - [  -0.0005345000000000, -0.0002873200000000, -0.0004063900000000 ]  - [  -0.0002064300000000, -0.0008146300000000, -0.0006999400000000 ]  - [   0.0008729700000000, -0.0005573000000000,  0.0004965400000000 ]  - [   0.0007724800000000, -0.0005246700000000,  0.0004146300000000 ]  - [   0.0003550400000000,  0.0008465500000000,  0.0002979500000000 ]  - [   0.0003762000000000,  0.0007469800000000,  0.0005698400000000 ]  - [   0.0001378800000000,  0.0003809600000000, -0.0005788200000000 ]  - [  -0.0005783100000000, -0.0001987400000000,  0.0005966700000000 ]  - [  -0.0004114500000000,  0.0001799800000000, -0.0004957600000000 ]  - [  -0.0004497900000000,  0.0004686500000000, -0.0005588700000000 ]  - [   0.0012330700000000,  0.0002373600000000, -0.0005250100000000 ]  - [   0.0007191100000000,  0.0001539500000000, -0.0006143500000000 ]  - [   0.0004372400000000, -0.0006559500000000, -0.0001275300000000 ]  - [  -0.0000202400000000, -0.0007013100000000, -0.0008113800000000 ]  - [  -0.0037682900000000, -0.0041482900000000,  0.0061805900000000 ]  - [   0.0003109100000000, -0.0004600500000000,  0.0002319600000000 ]  - [   0.0037013500000000, -0.0002448800000000, -0.0123290300000000 ]  - [   0.0002102000000000,  0.0005088100000000,  0.0002324100000000 ]  - [   0.0007509800000000,  0.0030254600000000, -0.0029157000000000 ]  - [  -0.0005532300000000, -0.0000631000000000,  0.0002305300000000 ]  - [   0.0002726700000000,  0.0007610800000000,  0.0006530600000000 ]  - [  -0.0004978200000000,  0.0006486500000000, -0.0008412200000000 ]  - [  -0.0020041300000000, -0.0001523200000000, -0.0009995400000000 ]  - [  -0.0012569200000000, -0.0006890100000000,  0.0014409700000000 ]  - [   0.0824660400000000,  0.0442449400000000, -0.0488849800000000 ]  - [   0.0000413900000000,  0.0000156300000000,  0.0007272000000000 ]  - [   0.0003728200000000,  0.0009571000000000,  0.0007102900000000 ]  - [  -0.0000816700000000,  0.0001860900000000,  0.0011560000000000 ]  - [  -0.0012267200000000,  0.0000674200000000, -0.0005048600000000 ]  - [  -0.0000223300000000, -0.0000051600000000,  0.0003012800000000 ]  - [   0.0017718000000000,  0.0007428200000000,  0.0004851700000000 ]  - [   0.0002474600000000, -0.0002725900000000,  0.0007599300000000 ]  - [  -0.0001172900000000,  0.0005244300000000, -0.0004876200000000 ]  - [   0.0000066300000000,  0.0000030900000000,  0.0003332400000000 ]- atom:    1  displacement:    [  -0.0100000000000000, -0.0000000001454890,  0.0000000000000000 ]  forces:  - [   0.1112040200000000,  0.0581839200000000, -0.0599441900000000 ]  - 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