# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/838a4c67-aa98-46c4-8dfb-b05c26101a74/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 InHg6As4Cl7 / Pa-3 (205) / materials id 571341](https://mdr.nims.go.jp/datasets/acbd2f94-0514-4049-b92d-fceddd381012)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.125403700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.125403700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.125403700000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: Hg # 5    coordinates: [  0.700003230000000,  0.950071090000000,  0.318643010000000 ]    mass: 200.590000  - symbol: Hg # 6    coordinates: [  0.200003230000000,  0.549928910000000,  0.681356990000000 ]    mass: 200.590000  - symbol: Hg # 7    coordinates: [  0.818643010000000,  0.700003230000000,  0.549928910000000 ]    mass: 200.590000  - symbol: Hg # 8    coordinates: [  0.549928910000000,  0.818643010000000,  0.700003230000000 ]    mass: 200.590000  - symbol: Hg # 9    coordinates: [  0.700003230000000,  0.549928910000000,  0.818643010000000 ]    mass: 200.590000  - symbol: Hg # 10    coordinates: [  0.450071090000000,  0.318643010000000,  0.799996770000000 ]    mass: 200.590000  - symbol: Hg # 11    coordinates: [  0.549928910000000,  0.681356990000000,  0.200003230000000 ]    mass: 200.590000  - symbol: Hg # 12    coordinates: [  0.681356990000000,  0.200003230000000,  0.549928910000000 ]    mass: 200.590000  - symbol: Hg # 13    coordinates: [  0.049928910000000,  0.818643010000000,  0.799996770000000 ]    mass: 200.590000  - symbol: Hg # 14    coordinates: [  0.299996770000000,  0.450071090000000,  0.181356990000000 ]    mass: 200.590000  - symbol: Hg # 15    coordinates: [  0.799996770000000,  0.450071090000000,  0.318643010000000 ]    mass: 200.590000  - symbol: Hg # 16    coordinates: [  0.299996770000000,  0.049928910000000,  0.681356990000000 ]    mass: 200.590000  - symbol: Hg # 17    coordinates: [  0.950071090000000,  0.318643010000000,  0.700003230000000 ]    mass: 200.590000  - symbol: Hg # 18    coordinates: [  0.181356990000000,  0.200003230000000,  0.950071090000000 ]    mass: 200.590000  - symbol: Hg # 19    coordinates: [  0.818643010000000,  0.799996770000000,  0.049928910000000 ]    mass: 200.590000  - symbol: Hg # 20    coordinates: [  0.049928910000000,  0.681356990000000,  0.299996770000000 ]    mass: 200.590000  - symbol: Hg # 21    coordinates: [  0.318643010000000,  0.700003230000000,  0.950071090000000 ]    mass: 200.590000  - symbol: Hg # 22    coordinates: [  0.181356990000000,  0.299996770000000,  0.450071090000000 ]    mass: 200.590000  - symbol: Hg # 23    coordinates: [  0.799996770000000,  0.049928910000000,  0.818643010000000 ]    mass: 200.590000  - symbol: Hg # 24    coordinates: [  0.450071090000000,  0.181356990000000,  0.299996770000000 ]    mass: 200.590000  - symbol: Hg # 25    coordinates: [  0.200003230000000,  0.950071090000000,  0.181356990000000 ]    mass: 200.590000  - symbol: Hg # 26    coordinates: [  0.681356990000000,  0.299996770000000,  0.049928910000000 ]    mass: 200.590000  - symbol: Hg # 27    coordinates: [  0.318643010000000,  0.799996770000000,  0.450071090000000 ]    mass: 200.590000  - symbol: Hg # 28    coordinates: [  0.950071090000000,  0.181356990000000,  0.200003230000000 ]    mass: 200.590000  - symbol: As # 29    coordinates: [  0.736436140000000,  0.736436140000000,  0.736436140000000 ]    mass: 74.921600  - symbol: As # 30    coordinates: [  0.647371170000000,  0.147371170000000,  0.352628830000000 ]    mass: 74.921600  - symbol: As # 31    coordinates: [  0.263563860000000,  0.263563860000000,  0.263563860000000 ]    mass: 74.921600  - symbol: As # 32    coordinates: [  0.763563860000000,  0.236436140000000,  0.736436140000000 ]    mass: 74.921600  - symbol: As # 33    coordinates: [  0.852628830000000,  0.852628830000000,  0.852628830000000 ]    mass: 74.921600  - symbol: As # 34    coordinates: [  0.352628830000000,  0.647371170000000,  0.147371170000000 ]    mass: 74.921600  - symbol: As # 35    coordinates: [  0.236436140000000,  0.763563860000000,  0.263563860000000 ]    mass: 74.921600  - symbol: As # 36    coordinates: [  0.147371170000000,  0.352628830000000,  0.647371170000000 ]    mass: 74.921600  - symbol: As # 37    coordinates: [  0.236436140000000,  0.736436140000000,  0.763563860000000 ]    mass: 74.921600  - symbol: As # 38    coordinates: [  0.263563860000000,  0.236436140000000,  0.763563860000000 ]    mass: 74.921600  - symbol: As # 39    coordinates: [  0.763563860000000,  0.263563860000000,  0.236436140000000 ]    mass: 74.921600  - symbol: As # 40    coordinates: [  0.852628830000000,  0.647371170000000,  0.352628830000000 ]    mass: 74.921600  - symbol: As # 41    coordinates: [  0.147371170000000,  0.147371170000000,  0.147371170000000 ]    mass: 74.921600  - symbol: As # 42    coordinates: [  0.647371170000000,  0.352628830000000,  0.852628830000000 ]    mass: 74.921600  - symbol: As # 43    coordinates: [  0.736436140000000,  0.763563860000000,  0.236436140000000 ]    mass: 74.921600  - symbol: As # 44    coordinates: [  0.352628830000000,  0.852628830000000,  0.647371170000000 ]    mass: 74.921600  - symbol: Cl # 45    coordinates: [  0.301417880000000,  0.541324780000000,  0.450787670000000 ]    mass: 35.453000  - symbol: Cl # 46    coordinates: [  0.041324780000000,  0.450787670000000,  0.198582120000000 ]    mass: 35.453000  - symbol: Cl # 47    coordinates: [  0.698582120000000,  0.041324780000000,  0.049212330000000 ]    mass: 35.453000  - symbol: Cl # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 49    coordinates: [  0.458675220000000,  0.950787670000000,  0.198582120000000 ]    mass: 35.453000  - symbol: Cl # 50    coordinates: [  0.198582120000000,  0.458675220000000,  0.950787670000000 ]    mass: 35.453000  - symbol: Cl # 51    coordinates: [  0.450787670000000,  0.198582120000000,  0.041324780000000 ]    mass: 35.453000  - symbol: Cl # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 53    coordinates: [  0.958675220000000,  0.950787670000000,  0.301417880000000 ]    mass: 35.453000  - symbol: Cl # 54    coordinates: [  0.450787670000000,  0.301417880000000,  0.541324780000000 ]    mass: 35.453000  - symbol: Cl # 55    coordinates: [  0.801417880000000,  0.541324780000000,  0.049212330000000 ]    mass: 35.453000  - symbol: Cl # 56    coordinates: [  0.049212330000000,  0.698582120000000,  0.041324780000000 ]    mass: 35.453000  - symbol: Cl # 57    coordinates: [  0.549212330000000,  0.698582120000000,  0.458675220000000 ]    mass: 35.453000  - symbol: Cl # 58    coordinates: [  0.950787670000000,  0.301417880000000,  0.958675220000000 ]    mass: 35.453000  - symbol: Cl # 59    coordinates: [  0.698582120000000,  0.458675220000000,  0.549212330000000 ]    mass: 35.453000  - symbol: Cl # 60    coordinates: [  0.801417880000000,  0.958675220000000,  0.549212330000000 ]    mass: 35.453000  - symbol: Cl # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 62    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 63    coordinates: [  0.541324780000000,  0.049212330000000,  0.801417880000000 ]    mass: 35.453000  - symbol: Cl # 64    coordinates: [  0.301417880000000,  0.958675220000000,  0.950787670000000 ]    mass: 35.453000  - symbol: Cl # 65    coordinates: [  0.041324780000000,  0.049212330000000,  0.698582120000000 ]    mass: 35.453000  - symbol: Cl # 66    coordinates: [  0.950787670000000,  0.198582120000000,  0.458675220000000 ]    mass: 35.453000  - symbol: Cl # 67    coordinates: [  0.198582120000000,  0.041324780000000,  0.450787670000000 ]    mass: 35.453000  - symbol: Cl # 68    coordinates: [  0.541324780000000,  0.450787670000000,  0.301417880000000 ]    mass: 35.453000  - symbol: Cl # 69    coordinates: [  0.049212330000000,  0.801417880000000,  0.541324780000000 ]    mass: 35.453000  - symbol: Cl # 70    coordinates: [  0.549212330000000,  0.801417880000000,  0.958675220000000 ]    mass: 35.453000  - symbol: Cl # 71    coordinates: [  0.958675220000000,  0.549212330000000,  0.801417880000000 ]    mass: 35.453000  - symbol: Cl # 72    coordinates: [  0.458675220000000,  0.549212330000000,  0.698582120000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.082471480928920,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.082471480928920,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.082471480928920 ] # c*unit_cell:  lattice:  - [    12.125403700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.125403700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.125403700000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: Hg # 5    coordinates: [  0.700003230000000,  0.950071090000000,  0.318643010000000 ]    mass: 200.590000    reduced_to: 5  - symbol: Hg # 6    coordinates: [  0.200003230000000,  0.549928910000000,  0.681356990000000 ]    mass: 200.590000    reduced_to: 6  - symbol: Hg # 7    coordinates: [  0.818643010000000,  0.700003230000000,  0.549928910000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 8    coordinates: [  0.549928910000000,  0.818643010000000,  0.700003230000000 ]    mass: 200.590000    reduced_to: 8  - symbol: Hg # 9    coordinates: [  0.700003230000000,  0.549928910000000,  0.818643010000000 ]    mass: 200.590000    reduced_to: 9  - symbol: Hg # 10    coordinates: [  0.450071090000000,  0.318643010000000,  0.799996770000000 ]    mass: 200.590000    reduced_to: 10  - symbol: Hg # 11    coordinates: [  0.549928910000000,  0.681356990000000,  0.200003230000000 ]    mass: 200.590000    reduced_to: 11  - symbol: Hg # 12    coordinates: [  0.681356990000000,  0.200003230000000,  0.549928910000000 ]    mass: 200.590000    reduced_to: 12  - symbol: Hg # 13    coordinates: [  0.049928910000000,  0.818643010000000,  0.799996770000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 14    coordinates: [  0.299996770000000,  0.450071090000000,  0.181356990000000 ]    mass: 200.590000    reduced_to: 14  - symbol: Hg # 15    coordinates: [  0.799996770000000,  0.450071090000000,  0.318643010000000 ]    mass: 200.590000    reduced_to: 15  - symbol: Hg # 16    coordinates: [  0.299996770000000,  0.049928910000000,  0.681356990000000 ]    mass: 200.590000    reduced_to: 16  - symbol: Hg # 17    coordinates: [  0.950071090000000,  0.318643010000000,  0.700003230000000 ]    mass: 200.590000    reduced_to: 17  - symbol: Hg # 18    coordinates: [  0.181356990000000,  0.200003230000000,  0.950071090000000 ]    mass: 200.590000    reduced_to: 18  - symbol: Hg # 19    coordinates: [  0.818643010000000,  0.799996770000000,  0.049928910000000 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 20    coordinates: [  0.049928910000000,  0.681356990000000,  0.299996770000000 ]    mass: 200.590000    reduced_to: 20  - symbol: Hg # 21    coordinates: [  0.318643010000000,  0.700003230000000,  0.950071090000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 22    coordinates: [  0.181356990000000,  0.299996770000000,  0.450071090000000 ]    mass: 200.590000    reduced_to: 22  - symbol: Hg # 23    coordinates: [  0.799996770000000,  0.049928910000000,  0.818643010000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Hg # 24    coordinates: [  0.450071090000000,  0.181356990000000,  0.299996770000000 ]    mass: 200.590000    reduced_to: 24  - symbol: Hg # 25    coordinates: [  0.200003230000000,  0.950071090000000,  0.181356990000000 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 26    coordinates: [  0.681356990000000,  0.299996770000000,  0.049928910000000 ]    mass: 200.590000    reduced_to: 26  - symbol: Hg # 27    coordinates: [  0.318643010000000,  0.799996770000000,  0.450071090000000 ]    mass: 200.590000    reduced_to: 27  - symbol: Hg # 28    coordinates: [  0.950071090000000,  0.181356990000000,  0.200003230000000 ]    mass: 200.590000    reduced_to: 28  - symbol: As # 29    coordinates: [  0.736436140000000,  0.736436140000000,  0.736436140000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.647371170000000,  0.147371170000000,  0.352628830000000 ]    mass: 74.921600    reduced_to: 30  - symbol: As # 31    coordinates: [  0.263563860000000,  0.263563860000000,  0.263563860000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.763563860000000,  0.236436140000000,  0.736436140000000 ]    mass: 74.921600    reduced_to: 32  - symbol: As # 33    coordinates: [  0.852628830000000,  0.852628830000000,  0.852628830000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.352628830000000,  0.647371170000000,  0.147371170000000 ]    mass: 74.921600    reduced_to: 34  - symbol: As # 35    coordinates: [  0.236436140000000,  0.763563860000000,  0.263563860000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 36    coordinates: [  0.147371170000000,  0.352628830000000,  0.647371170000000 ]    mass: 74.921600    reduced_to: 36  - symbol: As # 37    coordinates: [  0.236436140000000,  0.736436140000000,  0.763563860000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.263563860000000,  0.236436140000000,  0.763563860000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.763563860000000,  0.263563860000000,  0.236436140000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.852628830000000,  0.647371170000000,  0.352628830000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 41    coordinates: [  0.147371170000000,  0.147371170000000,  0.147371170000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 42    coordinates: [  0.647371170000000,  0.352628830000000,  0.852628830000000 ]    mass: 74.921600    reduced_to: 42  - symbol: As # 43    coordinates: [  0.736436140000000,  0.763563860000000,  0.236436140000000 ]    mass: 74.921600    reduced_to: 43  - symbol: As # 44    coordinates: [  0.352628830000000,  0.852628830000000,  0.647371170000000 ]    mass: 74.921600    reduced_to: 44  - symbol: Cl # 45    coordinates: [  0.301417880000000,  0.541324780000000,  0.450787670000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.041324780000000,  0.450787670000000,  0.198582120000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.698582120000000,  0.041324780000000,  0.049212330000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.458675220000000,  0.950787670000000,  0.198582120000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.198582120000000,  0.458675220000000,  0.950787670000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 51    coordinates: [  0.450787670000000,  0.198582120000000,  0.041324780000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 53    coordinates: [  0.958675220000000,  0.950787670000000,  0.301417880000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.450787670000000,  0.301417880000000,  0.541324780000000 ]    mass: 35.453000    reduced_to: 54  - symbol: Cl # 55    coordinates: [  0.801417880000000,  0.541324780000000,  0.049212330000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.049212330000000,  0.698582120000000,  0.041324780000000 ]    mass: 35.453000    reduced_to: 56  - symbol: Cl # 57    coordinates: [  0.549212330000000,  0.698582120000000,  0.458675220000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.950787670000000,  0.301417880000000,  0.958675220000000 ]    mass: 35.453000    reduced_to: 58  - symbol: Cl # 59    coordinates: [  0.698582120000000,  0.458675220000000,  0.549212330000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 60    coordinates: [  0.801417880000000,  0.958675220000000,  0.549212330000000 ]    mass: 35.453000    reduced_to: 60  - symbol: Cl # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 62  - symbol: Cl # 63    coordinates: [  0.541324780000000,  0.049212330000000,  0.801417880000000 ]    mass: 35.453000    reduced_to: 63  - symbol: Cl # 64    coordinates: [  0.301417880000000,  0.958675220000000,  0.950787670000000 ]    mass: 35.453000    reduced_to: 64  - symbol: Cl # 65    coordinates: [  0.041324780000000,  0.049212330000000,  0.698582120000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 66    coordinates: [  0.950787670000000,  0.198582120000000,  0.458675220000000 ]    mass: 35.453000    reduced_to: 66  - symbol: Cl # 67    coordinates: [  0.198582120000000,  0.041324780000000,  0.450787670000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 68    coordinates: [  0.541324780000000,  0.450787670000000,  0.301417880000000 ]    mass: 35.453000    reduced_to: 68  - symbol: Cl # 69    coordinates: [  0.049212330000000,  0.801417880000000,  0.541324780000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 70    coordinates: [  0.549212330000000,  0.801417880000000,  0.958675220000000 ]    mass: 35.453000    reduced_to: 70  - symbol: Cl # 71    coordinates: [  0.958675220000000,  0.549212330000000,  0.801417880000000 ]    mass: 35.453000    reduced_to: 71  - 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