# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/855ef72e-44ea-462d-ad6b-38f55a418e0d/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 LaF3 / P6_3/mmc (194) / materials id 8354](https://mdr.nims.go.jp/datasets/4f5c658d-a45c-44e2-83be-2c8d055c48f0)

## 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:  - [     4.123667460000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.061833720000000,     3.571200780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.281803450000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.079975970000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.579975970000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.420024030000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.920024030000000 ]    mass: 18.998403  - symbol: La # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.242502580457834,     0.140008929314519,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.280017859987139,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.137328617404525 ] # c*unit_cell:  lattice:  - [     4.123667460000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.061833720000000,     3.571200780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.281803450000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.079975970000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.579975970000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.420024030000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.920024030000000 ]    mass: 18.998403    reduced_to: 6  - symbol: La # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 8supercell:  lattice:  - [    12.371002380000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.185501160000000,    10.713602340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.563606900000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.039987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.039987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.039987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.039987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.039987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.039987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.039987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.039987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.039987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.539987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.539987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.539987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.539987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.539987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.539987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.539987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.539987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.539987985000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.289987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.289987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.289987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.289987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.289987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.289987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.289987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.289987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.289987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.789987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.789987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.789987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.789987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.789987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.789987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.789987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.789987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.789987985000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.375000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.375000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.375000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.375000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.375000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.375000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.875000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.875000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.875000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.875000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.875000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.875000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.125000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.125000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.125000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.125000000000000 ]    mass: 18.998403    reduced_to: 55  - 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symbol: F  # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.710012015000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.710012015000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.710012015000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.710012015000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.710012015000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.460012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.460012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.460012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.460012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.460012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.460012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.460012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.460012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.460012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 100    coordinates: [  0.111111110000000,  0.222222223333333,  0.960012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 101    coordinates: [  0.444444443333333,  0.222222223333333,  0.960012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.960012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.960012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.960012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.960012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.960012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.960012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.960012015000000 ]    mass: 18.998403    reduced_to: 91  - symbol: La # 109    coordinates: [  0.111111110000000,  0.222222223333333,  0.125000000000000 ]    mass: 138.905470    reduced_to: 109  - 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symbol: La # 134    coordinates: [  0.555555556666667,  0.777777776666667,  0.375000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 135    coordinates: [  0.888888890000000,  0.777777776666667,  0.375000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 136    coordinates: [  0.222222223333333,  0.111111110000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 137    coordinates: [  0.555555556666667,  0.111111110000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 138    coordinates: [  0.888888890000000,  0.111111110000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 139    coordinates: [  0.222222223333333,  0.444444443333333,  0.875000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 140    coordinates: [  0.555555556666667,  0.444444443333333,  0.875000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 141    coordinates: [  0.888888890000000,  0.444444443333333,  0.875000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 142    coordinates: [  0.222222223333333,  0.777777776666667,  0.875000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 143    coordinates: [  0.555555556666667,  0.777777776666667,  0.875000000000000 ]    mass: 138.905470    reduced_to: 127  - symbol: La # 144    coordinates: [  0.888888890000000,  0.777777776666667,  0.875000000000000 ]    mass: 138.905470    reduced_to: 127born_effective_charge:- # 1 (F)  - [ -1.182663070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.182663070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.802687060000000 ]- # 2 (F)  - [ -1.182663070000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.182663070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.802687060000000 ]- # 3 (F)  - [ -1.836968090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.836968090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.640929200000000 ]- # 4 (F)  - [ -1.836968090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.836968090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.640929200000000 ]- # 5 (F)  - [ -1.182663070000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.182663070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.802687060000000 ]- # 6 (F)  - [ -1.182663070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.182663070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.802687060000000 ]- # 7 (La)  - [  4.202294220000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.202294220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.246303310000000 ]- # 8 (La)  - [  4.202294220000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.202294220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.246303310000000 ]dielectric_constant:  - 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