# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a505d577-7a4a-475f-b8c7-2b4328ecd26f/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 Rb2LiGaF6 / R-3m (166) / materials id 14638](https://mdr.nims.go.jp/datasets/1003961f-bb19-4116-a298-7d54aac4dadf)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""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,   1 ]primitive_cell:  lattice:  - [     2.927105786666670,     1.689965309999998,     9.496069399999989 ] # a  - [    -2.927105783333330,     1.689965309999998,     9.496069399999989 ] # b  - [    -0.000000003333330,    -3.379930620000002,     9.496069399999989 ] # c  points:  - symbol: Li # 1    coordinates: [  0.595879460000000,  0.595879450000003,  0.595879460000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.404120540000000,  0.404120530000002,  0.404120540000000 ]    mass: 6.941000  - symbol: F  # 3    coordinates: [  0.274543020000000,  0.805462710000003,  0.805462700000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.725456980000000,  0.194537300000002,  0.194537300000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.805462700000000,  0.274543030000003,  0.805462700000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.805462700000000,  0.805462710000003,  0.274543020000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.194537300000000,  0.725456980000002,  0.194537300000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.194537300000000,  0.194537300000002,  0.725456980000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.392456110000000,  0.392456120000003,  0.837827540000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.392456110000000,  0.837827550000003,  0.392456110000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.837827540000000,  0.392456120000003,  0.392456110000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.162172460000000,  0.607543870000002,  0.607543880000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.607543880000000,  0.607543870000002,  0.162172460000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.607543880000000,  0.162172450000002,  0.607543880000000 ]    mass: 18.998403  - symbol: Ga # 15    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 69.723000  - symbol: Rb # 17    coordinates: [  0.283551820000000,  0.283551830000003,  0.283551820000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.716448180000000,  0.716448180000002,  0.716448180000000 ]    mass: 85.467800  - symbol: Rb # 19    coordinates: [  0.127484780000000,  0.127484790000002,  0.127484780000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.872515220000000,  0.872515220000003,  0.872515220000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.170817195115482,     0.098621353583862,     0.035102242758813 ] # a*  - [    -0.170817195115482,     0.098621353920787,     0.035102242758813 ] # b*  - [     0.000000000000000,    -0.197242707504649,     0.035102242758813 ] # c*unit_cell:  lattice:  - [     5.854211570000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.927105780000000,     5.069895930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.488208199999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.929212790000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.737453870000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.262546130000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.070787210000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.595879460000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.404120540000000 ]    mass: 6.941000    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.312720210000000,  0.156360110000000,  0.961822810000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.020613120000000,  0.510306560000000,  0.704843860000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.843639890000000,  0.156360110000000,  0.961822810000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.843639890000000,  0.687279790000000,  0.961822810000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.489693440000000,  0.510306560000000,  0.704843860000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.489693440000000,  0.979386880000000,  0.704843860000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.518209520000000,  0.036419050000000,  0.874246590000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.518209520000000,  0.481790480000000,  0.874246590000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.963580950000000,  0.481790480000000,  0.874246590000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.369752390000000,  0.184876190000000,  0.792420070000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.815123810000000,  0.630247610000000,  0.792420070000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.815123810000000,  0.184876190000000,  0.792420070000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.979386880000000,  0.489693440000000,  0.295156140000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.687279790000000,  0.843639890000000,  0.038177190000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.510306560000000,  0.489693440000000,  0.295156140000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.510306560000000,  0.020613120000000,  0.295156140000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.156360110000000,  0.843639890000000,  0.038177190000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.156360110000000,  0.312720210000000,  0.038177190000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.184876190000000,  0.369752390000000,  0.207579930000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 26    coordinates: [  0.184876190000000,  0.815123810000000,  0.207579930000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 27    coordinates: [  0.630247610000000,  0.815123810000000,  0.207579930000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 28    coordinates: [  0.036419050000000,  0.518209520000000,  0.125753410000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 29    coordinates: [  0.481790480000000,  0.963580950000000,  0.125753410000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.481790480000000,  0.518209520000000,  0.125753410000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.646053550000000,  0.823026770000000,  0.628489470000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.353946450000000,  0.176973230000000,  0.371510530000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.176973230000000,  0.823026770000000,  0.628489470000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.176973230000000,  0.353946450000000,  0.628489470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.823026770000000,  0.176973230000000,  0.371510530000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.823026770000000,  0.646053550000000,  0.371510530000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 37    coordinates: [  0.851542860000000,  0.703085720000000,  0.540913260000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.851542860000000,  0.148457140000000,  0.540913260000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 39    coordinates: [  0.296914280000000,  0.148457140000000,  0.540913260000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 40    coordinates: [  0.703085720000000,  0.851542860000000,  0.459086740000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 41    coordinates: [  0.148457140000000,  0.296914280000000,  0.459086740000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.148457140000000,  0.851542860000000,  0.459086740000000 ]    mass: 18.998403    reduced_to: 18  - symbol: Ga # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Rb # 49    coordinates: [  0.333333330000000,  0.666666670000000,  0.950218490000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.716448180000000 ]    mass: 85.467800    reduced_to: 50  - symbol: Rb # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.794151450000000 ]    mass: 85.467800    reduced_to: 51  - symbol: Rb # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.872515220000000 ]    mass: 85.467800    reduced_to: 52  - symbol: Rb # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.283551820000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.049781510000000 ]    mass: 85.467800    reduced_to: 50  - symbol: Rb # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.127484780000000 ]    mass: 85.467800    reduced_to: 51  - symbol: Rb # 56    coordinates: [  0.666666670000000,  0.333333330000000,  0.205848550000000 ]    mass: 85.467800    reduced_to: 52  - symbol: Rb # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.616885160000000 ]    mass: 85.467800    reduced_to: 49  - symbol: Rb # 58    coordinates: [  0.333333330000000,  0.666666670000000,  0.383114840000000 ]    mass: 85.467800    reduced_to: 50  - symbol: Rb # 59    coordinates: [  0.666666670000000,  0.333333330000000,  0.460818110000000 ]    mass: 85.467800    reduced_to: 51  - symbol: Rb # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.539181890000000 ]    mass: 85.467800    reduced_to: 52supercell:  lattice:  - [     5.854211570000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.927105780000000,     5.069895930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.488208199999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.929212790000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.737453870000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.262546130000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.070787210000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.595879460000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.404120540000000 ]    mass: 6.941000    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.312720210000000,  0.156360110000000,  0.961822810000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.020613120000000,  0.510306560000000,  0.704843860000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.843639890000000,  0.156360110000000,  0.961822810000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.843639890000000,  0.687279790000000,  0.961822810000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.489693440000000,  0.510306560000000,  0.704843860000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.489693440000000,  0.979386880000000,  0.704843860000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.518209520000000,  0.036419050000000,  0.874246590000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.518209520000000,  0.481790480000000,  0.874246590000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.963580950000000,  0.481790480000000,  0.874246590000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.369752390000000,  0.184876190000000,  0.792420070000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.815123810000000,  0.630247610000000,  0.792420070000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.815123810000000,  0.184876190000000,  0.792420070000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.979386880000000,  0.489693440000000,  0.295156140000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.687279790000000,  0.843639890000000,  0.038177190000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.510306560000000,  0.489693440000000,  0.295156140000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.510306560000000,  0.020613120000000,  0.295156140000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.156360110000000,  0.843639890000000,  0.038177190000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.156360110000000,  0.312720210000000,  0.038177190000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.184876190000000,  0.369752390000000,  0.207579930000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 26    coordinates: [  0.184876190000000,  0.815123810000000,  0.207579930000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 27    coordinates: [  0.630247610000000,  0.815123810000000,  0.207579930000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 28    coordinates: [  0.036419050000000,  0.518209520000000,  0.125753410000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 29    coordinates: [  0.481790480000000,  0.963580950000000,  0.125753410000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.481790480000000,  0.518209520000000,  0.125753410000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.646053550000000,  0.823026770000000,  0.628489470000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.353946450000000,  0.176973230000000,  0.371510530000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.176973230000000,  0.823026770000000,  0.628489470000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.176973230000000,  0.353946450000000,  0.628489470000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.823026770000000,  0.176973230000000,  0.371510530000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.823026770000000,  0.646053550000000,  0.371510530000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 37    coordinates: [  0.851542860000000,  0.703085720000000,  0.540913260000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.851542860000000,  0.148457140000000,  0.540913260000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 39    coordinates: [  0.296914280000000,  0.148457140000000,  0.540913260000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 40    coordinates: [  0.703085720000000,  0.851542860000000,  0.459086740000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 41    coordinates: [  0.148457140000000,  0.296914280000000,  0.459086740000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.148457140000000,  0.851542860000000,  0.459086740000000 ]    mass: 18.998403    reduced_to: 18  - symbol: Ga # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 44  - 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