# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa2e1801-0a2e-4a0c-a46c-a7a47080b3c2/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 K2SrBe2F8 / R-3m (166) / materials id 12626](https://mdr.nims.go.jp/datasets/06f0ef3f-5691-4026-8fb7-a467fca201a4)

## 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:  - [     2.698317070000003,     1.557874086666665,     6.856532969999993 ] # a  - [    -2.698317069999997,     1.557874086666665,     6.856532969999993 ] # b  - [     0.000000000000003,    -3.115748173333335,     6.856532969999993 ] # c  points:  - symbol: Be # 1    coordinates: [  0.401353150000000,  0.401353160000000,  0.401353150000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.598646840000000,  0.598646850000001,  0.598646840000000 ]    mass: 9.012182  - symbol: F  # 3    coordinates: [  0.741719970000000,  0.267989760000000,  0.267989770000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.267989770000000,  0.267989760000000,  0.741719970000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.267989770000000,  0.741719960000000,  0.267989770000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.673684210000000,  0.673684200000000,  0.673684210000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.326315790000000,  0.326315790000001,  0.326315790000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.732010240000000,  0.732010250000001,  0.258280030000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.732010240000000,  0.258280040000001,  0.732010240000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.258280030000000,  0.732010250000001,  0.732010240000000 ]    mass: 18.998403  - symbol: K  # 11    coordinates: [  0.798352780000000,  0.798352770000000,  0.798352780000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.201647220000000,  0.201647220000001,  0.201647220000000 ]    mass: 39.098300  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.185300684474416,     0.106983400066226,     0.048615435059059 ] # a*  - [    -0.185300684474416,     0.106983400066226,     0.048615435059059 ] # b*  - [     0.000000000000000,    -0.213966800132452,     0.048615435059059 ] # c*unit_cell:  lattice:  - [     5.396634140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.698317070000000,     4.673622260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.569598910000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.068019820000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.265313510000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.401353150000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.598646850000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.734686490000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.931980180000000 ]    mass: 9.012182    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.649153470000000,  0.824576730000000,  0.092566500000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.175423270000000,  0.350846530000000,  0.092566500000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.175423270000000,  0.824576730000000,  0.092566500000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.007017540000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.326315790000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.491243400000000,  0.982486810000000,  0.240766840000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.491243400000000,  0.508756600000000,  0.240766840000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.017513190000000,  0.508756600000000,  0.240766840000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.315820140000000,  0.157910070000000,  0.425899830000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 16    coordinates: [  0.842089930000000,  0.684179860000000,  0.425899830000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.842089930000000,  0.157910070000000,  0.425899830000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.340350880000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.659649120000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 20    coordinates: [  0.157910070000000,  0.315820140000000,  0.574100170000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 21    coordinates: [  0.157910070000000,  0.842089930000000,  0.574100170000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 22    coordinates: [  0.684179860000000,  0.842089930000000,  0.574100170000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 23    coordinates: [  0.982486810000000,  0.491243400000000,  0.759233160000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 24    coordinates: [  0.508756600000000,  0.017513190000000,  0.759233160000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 25    coordinates: [  0.508756600000000,  0.491243400000000,  0.759233160000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.673684210000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.992982460000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 28    coordinates: [  0.824576730000000,  0.649153470000000,  0.907433500000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 29    coordinates: [  0.824576730000000,  0.175423270000000,  0.907433500000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 30    coordinates: [  0.350846530000000,  0.175423270000000,  0.907433500000000 ]    mass: 18.998403    reduced_to: 14  - symbol: K  # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.131686110000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.201647220000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.465019450000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.534980550000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.798352780000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.868313890000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Sr # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 37supercell:  lattice:  - [     5.396634140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.698317070000000,     4.673622260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.569598910000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.068019820000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.265313510000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.401353150000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.598646850000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.734686490000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.931980180000000 ]    mass: 9.012182    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.649153470000000,  0.824576730000000,  0.092566500000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.175423270000000,  0.350846530000000,  0.092566500000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.175423270000000,  0.824576730000000,  0.092566500000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.007017540000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.326315790000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.491243400000000,  0.982486810000000,  0.240766840000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.491243400000000,  0.508756600000000,  0.240766840000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.017513190000000,  0.508756600000000,  0.240766840000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.315820140000000,  0.157910070000000,  0.425899830000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 16    coordinates: [  0.842089930000000,  0.684179860000000,  0.425899830000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.842089930000000,  0.157910070000000,  0.425899830000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.340350880000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.659649120000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 20    coordinates: [  0.157910070000000,  0.315820140000000,  0.574100170000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 21    coordinates: [  0.157910070000000,  0.842089930000000,  0.574100170000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 22    coordinates: [  0.684179860000000,  0.842089930000000,  0.574100170000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 23    coordinates: [  0.982486810000000,  0.491243400000000,  0.759233160000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 24    coordinates: [  0.508756600000000,  0.017513190000000,  0.759233160000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 25    coordinates: [  0.508756600000000,  0.491243400000000,  0.759233160000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.673684210000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.992982460000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 28    coordinates: [  0.824576730000000,  0.649153470000000,  0.907433500000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 29    coordinates: [  0.824576730000000,  0.175423270000000,  0.907433500000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 30    coordinates: [  0.350846530000000,  0.175423270000000,  0.907433500000000 ]    mass: 18.998403    reduced_to: 14  - symbol: K  # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.131686110000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.201647220000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.465019450000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.534980550000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.798352780000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.868313890000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Sr # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 37displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1794552500000000, -0.0028411400000000, -0.0019857800000000 ]  - 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