# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71f7ac8d-5529-463c-9ea2-d0b09f93b263/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 GaSe / R3m (160) / materials id 11342](https://mdr.nims.go.jp/datasets/9d22137e-7e75-4658-b81d-6133e6d65fe8)

## 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: "R3m"  number: 160  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:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.874692190000002,     1.082354039999999,     8.045745989999991 ] # a  - [    -1.874692189999998,     1.082354039999999,     8.045745989999991 ] # b  - [     0.000000000000002,    -2.164708080000001,     8.045745989999991 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.949512450000000,  0.949512450000003,  0.949512450000000 ]    mass: 69.723000  - symbol: Ga # 2    coordinates: [  0.050134990000000,  0.050135000000002,  0.050134990000000 ]    mass: 69.723000  - symbol: Se # 3    coordinates: [  0.234341400000000,  0.234341410000003,  0.234341400000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.432011160000000,  0.432011150000002,  0.432011160000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.266710451276804,     0.153985350917771,     0.041429760987686 ] # a*  - [    -0.266710451276804,     0.153985350917771,     0.041429760987686 ] # b*  - [     0.000000000000000,    -0.307970701835541,     0.041429760987686 ] # c*unit_cell:  lattice:  - [     3.749384380000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.874692190000000,     3.247062120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.137237970000001 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.716801660000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.050135000000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.383468330000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Se # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.901008070000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.765344490000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.234341400000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.098677820000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.567674740000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.432011150000000 ]    mass: 78.960000    reduced_to: 8supercell:  lattice:  - [    11.248153139999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.624076570000000,     9.741186360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.137237970000001 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.949512450000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.716801660000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.716801660000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.716801660000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.716801660000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.716801660000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.716801660000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.716801660000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.716801660000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.716801660000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.282845780000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.050135000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.050135000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.050135000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.050135000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.050135000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.050135000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.050135000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.050135000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.050135000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.616179110000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.383468330000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.383468330000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.383468330000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.383468330000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.383468330000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.383468330000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.383468330000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.383468330000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.383468330000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Se # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.901008070000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.901008070000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.901008070000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.901008070000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.901008070000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.901008070000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.901008070000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.901008070000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.901008070000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.765344490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.765344490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.765344490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.765344490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.765344490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.765344490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.765344490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.765344490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.765344490000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.234341400000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.234341400000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.234341400000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.234341400000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.234341400000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.234341400000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.234341400000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.234341400000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.234341400000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.098677820000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.098677820000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.098677820000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.098677820000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.098677820000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.098677820000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.098677820000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.098677820000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.098677820000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 91    coordinates: [  0.222222223333333,  0.111111110000000,  0.567674740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 92    coordinates: [  0.555555556666667,  0.111111110000000,  0.567674740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 93    coordinates: [  0.888888890000000,  0.111111110000000,  0.567674740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 94    coordinates: [  0.222222223333333,  0.444444443333333,  0.567674740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 95    coordinates: [  0.555555556666667,  0.444444443333333,  0.567674740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 96    coordinates: [  0.888888890000000,  0.444444443333333,  0.567674740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 97    coordinates: [  0.222222223333333,  0.777777776666667,  0.567674740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 98    coordinates: [  0.555555556666667,  0.777777776666667,  0.567674740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 99    coordinates: [  0.888888890000000,  0.777777776666667,  0.567674740000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.432011150000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.432011150000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.432011150000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.432011150000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.432011150000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.432011150000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.432011150000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.432011150000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.432011150000000 ]    mass: 78.960000    reduced_to: 64born_effective_charge:- # 1 (Ga)  - [  2.332432820000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  2.332432820000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  0.886106390000000 ]- # 2 (Ga)  - [  2.310783270000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  2.310783270000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  0.868164610000000 ]- # 3 (Se)  - [ -2.314796390000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.314796390000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.851700530000000 ]- # 4 (Se)  - [ -2.328419700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.328419700000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.902570470000000 ]dielectric_constant:  - [  9.139819010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.139819010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.182679610000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0743559000000000,  0.0007897600000000,  0.0011905800000000 ]  - [   0.0082335600000000,  0.0025112700000000,  0.0013102500000000 ]  - [   0.0076849900000000, -0.0022678100000000, -0.0007129300000000 ]  - [  -0.0013657200000000, -0.0027245400000000,  0.0022101200000000 ]  - [  -0.0009049000000000,  0.0030083400000000, -0.0016048300000000 ]  - [   0.0016531700000000, -0.0000063500000000,  0.0002628800000000 ]  - [  -0.0011256800000000, -0.0079330700000000,  0.0032208600000000 ]  - [   0.0016568300000000, -0.0000045800000000,  0.0002804100000000 ]  - [  -0.0011456100000000,  0.0073537200000000, -0.0026173800000000 ]  - [  -0.0004284500000000,  0.0001833800000000,  0.0000283900000000 ]  - 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