# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f11e6a5d-19ab-4807-852b-b066b5bbeb2e/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 LaSeF / P6_3/mmc (194) / materials id 7738](https://mdr.nims.go.jp/datasets/5fa4803a-1ece-426b-aaa8-8c80aa8186bb)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.175274740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.087637370000000,     3.615893990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.130291280000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 18.998403  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: La # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.239505197207693,     0.138278390180349,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.276556780360699,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.122996823306926 ] # c*unit_cell:  lattice:  - [     4.175274740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.087637370000000,     3.615893990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.130291280000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 4  - symbol: La # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 6supercell:  lattice:  - [    12.525824220000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.262912110000000,    10.847681970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.260582560000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.125000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.625000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: Se # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 55  - symbol: La # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.125000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.125000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.125000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.125000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.125000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.125000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.625000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.625000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.625000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.625000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.625000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.625000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 73  - symbol: La # 91    coordinates: [  0.222222223333333,  0.111111110000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 92    coordinates: [  0.555555556666667,  0.111111110000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 93    coordinates: [  0.888888890000000,  0.111111110000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 94    coordinates: [  0.222222223333333,  0.444444443333333,  0.375000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 95    coordinates: [  0.555555556666667,  0.444444443333333,  0.375000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 96    coordinates: [  0.888888890000000,  0.444444443333333,  0.375000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 97    coordinates: [  0.222222223333333,  0.777777776666667,  0.375000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 98    coordinates: [  0.555555556666667,  0.777777776666667,  0.375000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 99    coordinates: [  0.888888890000000,  0.777777776666667,  0.375000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.875000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.875000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.875000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.875000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.875000000000000 ]    mass: 138.905470    reduced_to: 91  - symbol: La # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.875000000000000 ]    mass: 138.905470    reduced_to: 91born_effective_charge:- # 1 (F)  - [ -2.267525730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.267525730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.108152830000000 ]- # 2 (F)  - [ -2.267525730000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.267525730000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.108152830000000 ]- # 3 (Se)  - [ -2.161034690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.161034690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.915963790000000 ]- # 4 (Se)  - [ -2.161034690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.161034690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.915963790000000 ]- # 5 (La)  - [  4.428560430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.428560430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.024116620000000 ]- # 6 (La)  - [  4.428560430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.428560430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.024116620000000 ]dielectric_constant:  - [  6.332009750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.332009740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.314819650000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0644527700000000, -0.0005635400000000,  0.0000000000000000 ]  - 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