# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09d62d1a-ec87-4c0a-bd97-e844a33d8f8c/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 K2LiAlF6 / R-3m (166) / materials id 15549](https://mdr.nims.go.jp/datasets/0d5635a9-147d-4d07-be77-3bfb2aec27cb)

## 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:  - [     2.811301843333336,     1.623105879999998,     9.187725646666658 ] # a  - [    -2.811301846666664,     1.623105879999998,     9.187725646666658 ] # b  - [     0.000000003333336,    -3.246211760000002,     9.187725646666658 ] # c  points:  - symbol: Li # 1    coordinates: [  0.596734650000000,  0.596734640000003,  0.596734650000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.403265360000000,  0.403265350000002,  0.403265360000000 ]    mass: 6.941000  - symbol: F  # 3    coordinates: [  0.191900420000000,  0.729716890000002,  0.191900420000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.729716880000000,  0.191900430000002,  0.191900420000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.191900420000000,  0.191900430000002,  0.729716880000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.808099570000000,  0.808099570000003,  0.270283110000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.162573050000000,  0.609503260000002,  0.609503270000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.609503270000000,  0.162573040000002,  0.609503270000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.609503270000000,  0.609503260000002,  0.162573050000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.390496730000000,  0.390496730000003,  0.837426940000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.837426940000000,  0.390496730000003,  0.390496730000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.390496730000000,  0.837426940000003,  0.390496730000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.270283110000000,  0.808099570000003,  0.808099570000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.808099570000000,  0.270283110000003,  0.808099570000000 ]    mass: 18.998403  - symbol: Al # 15    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 26.981539  - symbol: K  # 17    coordinates: [  0.718528630000000,  0.718528630000002,  0.718528630000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.281471370000000,  0.281471380000003,  0.281471370000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.872314980000000,  0.872314980000003,  0.872314980000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.127685010000000,  0.127685020000002,  0.127685010000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.177853545285174,     0.102683792238550,     0.036280288087865 ] # a*  - [    -0.177853545285174,     0.102683791873297,     0.036280288087865 ] # b*  - [    -0.000000000000000,    -0.205367584111847,     0.036280288087865 ] # c*unit_cell:  lattice:  - [     5.622603690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.811301850000000,     4.869317640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    27.563176940000002 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.930067980000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.736598690000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.263401310000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.069932020000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.596734640000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.403265360000000 ]    mass: 6.941000    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.487394510000000,  0.512605490000000,  0.704505910000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.025210970000000,  0.512605490000000,  0.704505910000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.487394510000000,  0.974789030000000,  0.704505910000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.845938820000000,  0.691877640000000,  0.962160750000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.368713190000000,  0.184356590000000,  0.793859860000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.815643410000000,  0.184356590000000,  0.793859860000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.815643410000000,  0.631286810000000,  0.793859860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.517689930000000,  0.035379860000000,  0.872806800000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.964620140000000,  0.482310070000000,  0.872806800000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.517689930000000,  0.482310070000000,  0.872806800000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.308122360000000,  0.154061180000000,  0.962160750000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.845938820000000,  0.154061180000000,  0.962160750000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.154061180000000,  0.845938820000000,  0.037839250000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.691877640000000,  0.845938820000000,  0.037839250000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.154061180000000,  0.308122360000000,  0.037839250000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.512605490000000,  0.025210970000000,  0.295494090000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.035379860000000,  0.517689930000000,  0.127193200000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.482310070000000,  0.517689930000000,  0.127193200000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.482310070000000,  0.964620140000000,  0.127193200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 26    coordinates: [  0.184356590000000,  0.368713190000000,  0.206140140000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 27    coordinates: [  0.631286810000000,  0.815643410000000,  0.206140140000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 28    coordinates: [  0.184356590000000,  0.815643410000000,  0.206140140000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 29    coordinates: [  0.974789030000000,  0.487394510000000,  0.295494090000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.512605490000000,  0.487394510000000,  0.295494090000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.820727840000000,  0.179272160000000,  0.371172580000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.358544300000000,  0.179272160000000,  0.371172580000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.820727840000000,  0.641455700000000,  0.371172580000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.179272160000000,  0.358544300000000,  0.628827420000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.702046530000000,  0.851023260000000,  0.460526530000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.148976740000000,  0.851023260000000,  0.460526530000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 37    coordinates: [  0.148976740000000,  0.297953470000000,  0.460526530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.851023260000000,  0.702046530000000,  0.539473470000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 39    coordinates: [  0.297953470000000,  0.148976740000000,  0.539473470000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 40    coordinates: [  0.851023260000000,  0.148976740000000,  0.539473470000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 41    coordinates: [  0.641455700000000,  0.820727840000000,  0.628827420000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.179272160000000,  0.820727840000000,  0.628827420000000 ]    mass: 18.998403    reduced_to: 18  - symbol: Al # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 44  - symbol: Al # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 44  - symbol: Al # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 44  - symbol: K  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.718528630000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.333333330000000,  0.666666670000000,  0.948138040000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.872314980000000 ]    mass: 39.098300    reduced_to: 51  - symbol: K  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.794351680000000 ]    mass: 39.098300    reduced_to: 52  - symbol: K  # 53    coordinates: [  0.666666670000000,  0.333333330000000,  0.051861960000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.281471370000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 55    coordinates: [  0.666666670000000,  0.333333330000000,  0.205648320000000 ]    mass: 39.098300    reduced_to: 51  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.127685020000000 ]    mass: 39.098300    reduced_to: 52  - symbol: K  # 57    coordinates: [  0.333333330000000,  0.666666670000000,  0.385195300000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.614804700000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 59    coordinates: [  0.333333330000000,  0.666666670000000,  0.538981650000000 ]    mass: 39.098300    reduced_to: 51  - symbol: K  # 60    coordinates: [  0.666666670000000,  0.333333330000000,  0.461018350000000 ]    mass: 39.098300    reduced_to: 52supercell:  lattice:  - [     5.622603690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.811301850000000,     4.869317640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    27.563176940000002 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.930067980000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.736598690000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.263401310000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.069932020000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.596734640000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.403265360000000 ]    mass: 6.941000    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.487394510000000,  0.512605490000000,  0.704505910000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.025210970000000,  0.512605490000000,  0.704505910000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.487394510000000,  0.974789030000000,  0.704505910000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.845938820000000,  0.691877640000000,  0.962160750000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.368713190000000,  0.184356590000000,  0.793859860000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.815643410000000,  0.184356590000000,  0.793859860000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.815643410000000,  0.631286810000000,  0.793859860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.517689930000000,  0.035379860000000,  0.872806800000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.964620140000000,  0.482310070000000,  0.872806800000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.517689930000000,  0.482310070000000,  0.872806800000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.308122360000000,  0.154061180000000,  0.962160750000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.845938820000000,  0.154061180000000,  0.962160750000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.154061180000000,  0.845938820000000,  0.037839250000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.691877640000000,  0.845938820000000,  0.037839250000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.154061180000000,  0.308122360000000,  0.037839250000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.512605490000000,  0.025210970000000,  0.295494090000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.035379860000000,  0.517689930000000,  0.127193200000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.482310070000000,  0.517689930000000,  0.127193200000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.482310070000000,  0.964620140000000,  0.127193200000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 26    coordinates: [  0.184356590000000,  0.368713190000000,  0.206140140000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 27    coordinates: [  0.631286810000000,  0.815643410000000,  0.206140140000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 28    coordinates: [  0.184356590000000,  0.815643410000000,  0.206140140000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 29    coordinates: [  0.974789030000000,  0.487394510000000,  0.295494090000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.512605490000000,  0.487394510000000,  0.295494090000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.820727840000000,  0.179272160000000,  0.371172580000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.358544300000000,  0.179272160000000,  0.371172580000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.820727840000000,  0.641455700000000,  0.371172580000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.179272160000000,  0.358544300000000,  0.628827420000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.702046530000000,  0.851023260000000,  0.460526530000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.148976740000000,  0.851023260000000,  0.460526530000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 37    coordinates: [  0.148976740000000,  0.297953470000000,  0.460526530000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.851023260000000,  0.702046530000000,  0.539473470000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 39    coordinates: [  0.297953470000000,  0.148976740000000,  0.539473470000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 40    coordinates: [  0.851023260000000,  0.148976740000000,  0.539473470000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 41    coordinates: [  0.641455700000000,  0.820727840000000,  0.628827420000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.179272160000000,  0.820727840000000,  0.628827420000000 ]    mass: 18.998403    reduced_to: 18  - symbol: Al # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 44  - symbol: Al # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 44  - 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