# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11d123fe-62f6-4d9d-af3c-bcb6c71f30c4/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 KRb2ScF6 / I4/m (87) / materials id 9348](https://mdr.nims.go.jp/datasets/083ee298-ce1c-479b-9636-91190bf3f91f)

## 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: "I4/m"  number: 87  Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.162526740000000,     3.162526730000000,     4.599866470000000 ] # a  - [     3.162526740000000,    -3.162526730000000,     4.599866470000000 ] # b  - [     3.162526730000000,     3.162526740000000,    -4.599866470000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.157202980000000,  0.277692170000000,  0.434895150000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.722307830000000,  0.157202980000000,  0.879510810000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.277692170000000,  0.842797020000000,  0.120489190000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.842797020000000,  0.722307830000000,  0.565104850000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.779920150000000,  0.779920150000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.220079850000000,  0.220079850000000,  0.000000000000000 ]    mass: 18.998403  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Sc # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Rb # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [    -0.000000000249961,     0.158101430247672,     0.108698807511254 ] # a*  - [     0.158101430247672,     0.000000000249961,     0.108698807511254 ] # b*  - [     0.158101429997711,     0.158101430497633,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.325053470000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     6.325053470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.199732940000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.777692170000000,  0.657202980000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.657202980000000,  0.222307830000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.342797020000000,  0.777692170000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.222307830000000,  0.342797020000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.279920150000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.220079850000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.277692170000000,  0.157202980000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.157202980000000,  0.722307830000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.842797020000000,  0.277692170000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.722307830000000,  0.842797020000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.779920150000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.720079850000000 ]    mass: 18.998403    reduced_to: 6  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: Sc # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 15  - symbol: Sc # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 15  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 18supercell:  lattice:  - [    12.650106940000001,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,    12.650106940000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.199732940000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.388846085000000,  0.328601490000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.888846085000000,  0.328601490000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.388846085000000,  0.828601490000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.888846085000000,  0.828601490000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.328601490000000,  0.111153915000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.828601490000000,  0.111153915000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.328601490000000,  0.611153915000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.828601490000000,  0.611153915000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 9    coordinates: [  0.171398510000000,  0.388846085000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.671398510000000,  0.388846085000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.171398510000000,  0.888846085000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.671398510000000,  0.888846085000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.111153915000000,  0.171398510000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.611153915000000,  0.171398510000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.111153915000000,  0.671398510000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.611153915000000,  0.671398510000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.279920150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.279920150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.279920150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.279920150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.220079850000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.220079850000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.220079850000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.220079850000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.138846085000000,  0.078601490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.638846085000000,  0.078601490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.138846085000000,  0.578601490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.638846085000000,  0.578601490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 29    coordinates: [  0.078601490000000,  0.361153915000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.578601490000000,  0.361153915000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 31    coordinates: [  0.078601490000000,  0.861153915000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 32    coordinates: [  0.578601490000000,  0.861153915000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 33    coordinates: [  0.421398510000000,  0.138846085000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.921398510000000,  0.138846085000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.421398510000000,  0.638846085000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 36    coordinates: [  0.921398510000000,  0.638846085000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 37    coordinates: [  0.361153915000000,  0.421398510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.861153915000000,  0.421398510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.361153915000000,  0.921398510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.861153915000000,  0.921398510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.779920150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.779920150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.779920150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.779920150000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.720079850000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.720079850000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.720079850000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.720079850000000 ]    mass: 18.998403    reduced_to: 21  - symbol: K  # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: Sc # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Rb # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 73    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 74    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 69born_effective_charge:- # 1 (F)  - [ -1.519016580000000, -0.376095800000000,  0.000000000000000 ]  - [ -0.371774930000000, -1.072955020000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.928323860000000 ]- # 2 (F)  - [ -1.072955020000000,  0.371774930000000, -0.000000000000000 ]  - [  0.376095800000000, -1.519016580000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -0.928323860000000 ]- # 3 (F)  - [ -1.072955020000000,  0.371774930000000, -0.000000000000000 ]  - [  0.376095800000000, -1.519016580000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -0.928323860000000 ]- # 4 (F)  - [ -1.519016580000000, -0.376095800000000,  0.000000000000000 ]  - [ -0.371774930000000, -1.072955020000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.928323860000000 ]- # 5 (F)  - [ -0.887361340000000, -0.003124200000000, -0.000000000000000 ]  - [  0.003124200000000, -0.887361340000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.736797290000000 ]- # 6 (F)  - [ -0.887361340000000, -0.003124200000000, -0.000000000000000 ]  - [  0.003124200000000, -0.887361340000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.736797290000000 ]- # 7 (K)  - [  1.252619100000000,  0.039886150000000, -0.000000000000000 ]  - [ -0.039886150000000,  1.252619100000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.255779930000000 ]- # 8 (Sc)  - [  3.353502320000000,  0.004139090000000, -0.000000000000000 ]  - [ -0.004139090000000,  3.353502320000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.304521680000000 ]- # 9 (Rb)  - [  1.176272230000000, -0.014567550000000,  0.000000000000000 ]  - [  0.014567550000000,  1.176272230000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.313294210000000 ]- # 10 (Rb)  - [  1.176272230000000, -0.014567550000000,  0.000000000000000 ]  - [  0.014567550000000,  1.176272230000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.313294210000000 ]dielectric_constant:  - [  2.140341060000000, -0.000000240000000,  0.000000000000000 ]  - [  0.000000240000000,  2.140341060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.166484360000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000158101,  0.0000000000000000 ]  forces:  - [  -0.0843185700000000, -0.0404694300000000,  0.0000000000000000 ]  - [   0.0028711500000000,  0.0005223600000000,  0.0000000000000000 ]  - [  -0.0004370400000000,  0.0003361800000000,  0.0000000000000000 ]  - [   0.0011957900000000,  0.0006920700000000,  0.0000000000000000 ]  - [  -0.0053920900000000,  0.0059661900000000,  0.0000000000000000 ]  - [   0.0018253900000000, -0.0012095000000000,  0.0000000000000000 ]  - 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