# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab6e96a1-7b3d-4e04-bd69-e1ff466fdddf/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 PdF4 / Fdd2 (43) / materials id 13868](https://mdr.nims.go.jp/datasets/2be4cd18-af52-48d1-b184-897f10242adf)

## 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: "Fdd2"  number: 43  Hall_symbol: "F 2 -2d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.677549960000000,     2.930431225000000 ] # a  - [     4.590988975000000,     0.000000000000000,     2.930431225000000 ] # b  - [     4.590988975000000,     4.677549960000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.067066160000000,  0.477646280000000,  0.244881560000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.477646280000000,  0.067066160000000,  0.210406000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.480109570000000,  0.513537950000000,  0.706364110000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.513537950000000,  0.480109570000000,  0.299988370000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.950011630000000,  0.543635890000000,  0.736462050000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.543635890000000,  0.950011630000000,  0.769890430000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.005118440000000,  0.039594000000000,  0.182933840000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.039594000000000,  0.005118440000000,  0.772353720000000 ]    mass: 18.998403  - symbol: Pd # 9    coordinates: [  0.238640010000000,  0.238640010000000,  0.761359990000000 ]    mass: 106.420000  - symbol: Pd # 10    coordinates: [  0.488640010000000,  0.488640010000000,  0.011359990000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [    -0.108908996018663,     0.106893566990357,     0.170623352540888 ] # a*  - [     0.108908996018663,    -0.106893566990357,     0.170623352540888 ] # b*  - [     0.108908996018663,     0.106893566990357,    -0.170623352540888 ] # c*unit_cell:  lattice:  - [     9.181977950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.355099920000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.860862450000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.361263920000000,  0.155973860000000,  0.272356220000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.138736080000000,  0.844026140000000,  0.772356220000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.109951030000000,  0.093236840000000,  0.496823760000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.390048970000000,  0.906763160000000,  0.996823760000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.140048970000000,  0.843236840000000,  0.246823760000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.359951030000000,  0.156763160000000,  0.746823760000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.111263920000000,  0.094026140000000,  0.022356220000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.388736080000000,  0.905973860000000,  0.522356220000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.361263920000000,  0.655973860000000,  0.772356220000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 10    coordinates: [  0.138736080000000,  0.344026140000000,  0.272356220000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 11    coordinates: [  0.109951030000000,  0.593236840000000,  0.996823760000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 12    coordinates: [  0.390048970000000,  0.406763160000000,  0.496823760000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 13    coordinates: [  0.140048970000000,  0.343236840000000,  0.746823760000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 14    coordinates: [  0.359951030000000,  0.656763160000000,  0.246823760000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 15    coordinates: [  0.111263920000000,  0.594026140000000,  0.522356220000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 16    coordinates: [  0.388736080000000,  0.405973860000000,  0.022356220000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.861263920000000,  0.155973860000000,  0.772356220000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.638736080000000,  0.844026140000000,  0.272356220000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 19    coordinates: [  0.609951030000000,  0.093236840000000,  0.996823760000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 20    coordinates: [  0.890048970000000,  0.906763160000000,  0.496823760000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 21    coordinates: [  0.640048970000000,  0.843236840000000,  0.746823760000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 22    coordinates: [  0.859951030000000,  0.156763160000000,  0.246823760000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 23    coordinates: [  0.611263920000000,  0.094026140000000,  0.522356220000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 24    coordinates: [  0.888736080000000,  0.905973860000000,  0.022356220000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 25    coordinates: [  0.861263920000000,  0.655973860000000,  0.272356220000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.638736080000000,  0.344026140000000,  0.772356220000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 27    coordinates: [  0.609951030000000,  0.593236840000000,  0.496823760000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.890048970000000,  0.406763160000000,  0.996823760000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 29    coordinates: [  0.640048970000000,  0.343236840000000,  0.246823760000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.859951030000000,  0.656763160000000,  0.746823760000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 31    coordinates: [  0.611263920000000,  0.594026140000000,  0.022356220000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.888736080000000,  0.405973860000000,  0.522356220000000 ]    mass: 18.998403    reduced_to: 8  - symbol: Pd # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.738640010000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.988640010000000 ]    mass: 106.420000    reduced_to: 34  - symbol: Pd # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.238640010000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.488640010000000 ]    mass: 106.420000    reduced_to: 34  - symbol: Pd # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.238640010000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.488640010000000 ]    mass: 106.420000    reduced_to: 34  - symbol: Pd # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.738640010000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.988640010000000 ]    mass: 106.420000    reduced_to: 34supercell:  lattice:  - [     9.181977950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.355099920000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.721724900000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.361263920000000,  0.155973860000000,  0.136178110000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.361263920000000,  0.155973860000000,  0.636178110000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.138736080000000,  0.844026140000000,  0.386178110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.138736080000000,  0.844026140000000,  0.886178110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.109951030000000,  0.093236840000000,  0.248411880000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.109951030000000,  0.093236840000000,  0.748411880000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.390048970000000,  0.906763160000000,  0.498411880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.390048970000000,  0.906763160000000,  0.998411880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.140048970000000,  0.843236840000000,  0.123411880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.140048970000000,  0.843236840000000,  0.623411880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.359951030000000,  0.156763160000000,  0.373411880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.359951030000000,  0.156763160000000,  0.873411880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.111263920000000,  0.094026140000000,  0.011178110000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.111263920000000,  0.094026140000000,  0.511178110000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.388736080000000,  0.905973860000000,  0.261178110000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.388736080000000,  0.905973860000000,  0.761178110000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.361263920000000,  0.655973860000000,  0.386178110000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 18    coordinates: [  0.361263920000000,  0.655973860000000,  0.886178110000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 19    coordinates: [  0.138736080000000,  0.344026140000000,  0.136178110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 20    coordinates: [  0.138736080000000,  0.344026140000000,  0.636178110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 21    coordinates: [  0.109951030000000,  0.593236840000000,  0.498411880000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 22    coordinates: [  0.109951030000000,  0.593236840000000,  0.998411880000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 23    coordinates: [  0.390048970000000,  0.406763160000000,  0.248411880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 24    coordinates: [  0.390048970000000,  0.406763160000000,  0.748411880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 25    coordinates: [  0.140048970000000,  0.343236840000000,  0.373411880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.140048970000000,  0.343236840000000,  0.873411880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 27    coordinates: [  0.359951030000000,  0.656763160000000,  0.123411880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 28    coordinates: [  0.359951030000000,  0.656763160000000,  0.623411880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 29    coordinates: [  0.111263920000000,  0.594026140000000,  0.261178110000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 30    coordinates: [  0.111263920000000,  0.594026140000000,  0.761178110000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 31    coordinates: [  0.388736080000000,  0.405973860000000,  0.011178110000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 32    coordinates: [  0.388736080000000,  0.405973860000000,  0.511178110000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 33    coordinates: [  0.861263920000000,  0.155973860000000,  0.386178110000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 34    coordinates: [  0.861263920000000,  0.155973860000000,  0.886178110000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 35    coordinates: [  0.638736080000000,  0.844026140000000,  0.136178110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 36    coordinates: [  0.638736080000000,  0.844026140000000,  0.636178110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 37    coordinates: [  0.609951030000000,  0.093236840000000,  0.498411880000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 38    coordinates: [  0.609951030000000,  0.093236840000000,  0.998411880000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 39    coordinates: [  0.890048970000000,  0.906763160000000,  0.248411880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 40    coordinates: [  0.890048970000000,  0.906763160000000,  0.748411880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 41    coordinates: [  0.640048970000000,  0.843236840000000,  0.373411880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 42    coordinates: [  0.640048970000000,  0.843236840000000,  0.873411880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 43    coordinates: [  0.859951030000000,  0.156763160000000,  0.123411880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 44    coordinates: [  0.859951030000000,  0.156763160000000,  0.623411880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 45    coordinates: [  0.611263920000000,  0.094026140000000,  0.261178110000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 46    coordinates: [  0.611263920000000,  0.094026140000000,  0.761178110000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 47    coordinates: [  0.888736080000000,  0.905973860000000,  0.011178110000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 48    coordinates: [  0.888736080000000,  0.905973860000000,  0.511178110000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 49    coordinates: [  0.861263920000000,  0.655973860000000,  0.136178110000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.861263920000000,  0.655973860000000,  0.636178110000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 51    coordinates: [  0.638736080000000,  0.344026140000000,  0.386178110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 52    coordinates: [  0.638736080000000,  0.344026140000000,  0.886178110000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 53    coordinates: [  0.609951030000000,  0.593236840000000,  0.248411880000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 54    coordinates: [  0.609951030000000,  0.593236840000000,  0.748411880000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 55    coordinates: [  0.890048970000000,  0.406763160000000,  0.498411880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 56    coordinates: [  0.890048970000000,  0.406763160000000,  0.998411880000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 57    coordinates: [  0.640048970000000,  0.343236840000000,  0.123411880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.640048970000000,  0.343236840000000,  0.623411880000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 59    coordinates: [  0.859951030000000,  0.656763160000000,  0.373411880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 60    coordinates: [  0.859951030000000,  0.656763160000000,  0.873411880000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 61    coordinates: [  0.611263920000000,  0.594026140000000,  0.011178110000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.611263920000000,  0.594026140000000,  0.511178110000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 63    coordinates: [  0.888736080000000,  0.405973860000000,  0.261178110000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 64    coordinates: [  0.888736080000000,  0.405973860000000,  0.761178110000000 ]    mass: 18.998403    reduced_to: 15  - symbol: Pd # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.369320005000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.869320005000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.494320005000000 ]    mass: 106.420000    reduced_to: 67  - symbol: Pd # 68    coordinates: [  0.250000000000000,  0.750000000000000,  0.994320005000000 ]    mass: 106.420000    reduced_to: 67  - symbol: Pd # 69    coordinates: [  0.500000000000000,  0.500000000000000,  0.119320005000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.619320005000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 71    coordinates: [  0.250000000000000,  0.250000000000000,  0.244320005000000 ]    mass: 106.420000    reduced_to: 67  - symbol: Pd # 72    coordinates: [  0.250000000000000,  0.250000000000000,  0.744320005000000 ]    mass: 106.420000    reduced_to: 67  - symbol: Pd # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.119320005000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.619320005000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 75    coordinates: [  0.750000000000000,  0.750000000000000,  0.244320005000000 ]    mass: 106.420000    reduced_to: 67  - symbol: Pd # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.744320005000000 ]    mass: 106.420000    reduced_to: 67  - symbol: Pd # 77    coordinates: [  0.000000000000000,  0.500000000000000,  0.369320005000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.869320005000000 ]    mass: 106.420000    reduced_to: 65  - symbol: Pd # 79    coordinates: [  0.750000000000000,  0.250000000000000,  0.494320005000000 ]    mass: 106.420000    reduced_to: 67  - symbol: Pd # 80    coordinates: [  0.750000000000000,  0.250000000000000,  0.994320005000000 ]    mass: 106.420000    reduced_to: 67displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0926376200000000,  0.0587329100000000,  0.0810234000000000 ]  - [  -0.0000172300000000,  0.0004368300000000, -0.0000597600000000 ]  - [  -0.0000462400000000, -0.0004640900000000, -0.0000271300000000 ]  - 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