# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b6a5c8c-eb0b-409d-96f9-5b9d1a204a3a/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 Cs3YF6 / I4/mmm (139) / materials id 7618](https://mdr.nims.go.jp/datasets/7a7a0987-121e-4caf-8c68-42c284bd0c46)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.542702350000000,     3.542702350000000,     4.990256965000000 ] # a  - [     3.542702350000000,    -3.542702350000000,     4.990256965000000 ] # b  - [     3.542702350000000,     3.542702350000000,    -4.990256965000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.697251020000000,  0.697251020000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.302748980000000,  0.000000000000000,  0.302748980000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.697251020000000,  0.000000000000000,  0.697251020000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.000000000000000,  0.302748980000000,  0.302748980000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.779113010000000,  0.779113010000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.220886990000000,  0.220886990000000,  0.000000000000000 ]    mass: 18.998403  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Cs # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 132.905452  - symbol: Cs # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.141135198671150,     0.100195241148268 ] # a*  - [     0.141135198671150,     0.000000000000000,     0.100195241148268 ] # b*  - [     0.141135198671150,     0.141135198671150,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.085404700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.085404700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.980513930000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.697251020000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.802748980000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.697251020000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.802748980000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.279113010000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.720886990000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.197251020000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.302748980000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.500000000000000,  0.197251020000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.302748980000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.779113010000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.220886990000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Y  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Cs # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 15  - symbol: Cs # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 16  - symbol: Cs # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 15  - symbol: Cs # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 16  - symbol: Cs # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 17supercell:  lattice:  - [    14.170809400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.170809400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.980513930000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.348625510000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.848625510000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.348625510000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.848625510000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.250000000000000,  0.401374490000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.750000000000000,  0.401374490000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.250000000000000,  0.901374490000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.750000000000000,  0.901374490000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.348625510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.348625510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.848625510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.848625510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.401374490000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.901374490000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.401374490000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.901374490000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.279113010000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.279113010000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.279113010000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.279113010000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.720886990000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.720886990000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.720886990000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.720886990000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.098625510000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.598625510000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.098625510000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.598625510000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 29    coordinates: [  0.000000000000000,  0.151374490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.151374490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.651374490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.651374490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 33    coordinates: [  0.250000000000000,  0.098625510000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.750000000000000,  0.098625510000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.250000000000000,  0.598625510000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 36    coordinates: [  0.750000000000000,  0.598625510000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 37    coordinates: [  0.151374490000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.651374490000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.151374490000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.651374490000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.779113010000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.779113010000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.779113010000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.779113010000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.220886990000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.220886990000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.220886990000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.220886990000000 ]    mass: 18.998403    reduced_to: 21  - symbol: Y  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Cs # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 61  - symbol: Cs # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65  - symbol: Cs # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 65born_effective_charge:- # 1 (F)  - [ -1.739685120000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.782535440000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.168321760000000 ]- # 2 (F)  - [ -0.782535440000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.739685120000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.168321760000000 ]- # 3 (F)  - [ -0.782535440000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.739685120000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.168321760000000 ]- # 4 (F)  - [ -1.739685120000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.782535440000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.168321760000000 ]- # 5 (F)  - [ -0.899129590000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.899129590000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.913011510000000 ]- # 6 (F)  - [ -0.899129590000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.899129590000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.913011510000000 ]- # 7 (Y)  - [  3.515354600000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.515354600000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.325563150000000 ]- # 8 (Cs)  - [  1.087779040000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.087779040000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.740087080000000 ]- # 9 (Cs)  - [  1.151787610000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.151787610000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.693572750000000 ]- # 10 (Cs)  - [  1.087779040000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.087779040000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.740087080000000 ]dielectric_constant:  - [  2.126821290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.126821290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.253448180000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1112348100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0045964100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002834300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017389500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001992000000000, -0.0016164600000000,  0.0000000000000000 ]  - [   0.0001978700000000, -0.0009367400000000,  0.0000000000000000 ]  - [  -0.0006237500000000,  0.0009938400000000,  0.0000000000000000 ]  - [   0.0003914600000000, -0.0016193400000000,  0.0000000000000000 ]  - [   0.0003470700000000,  0.0009141300000000,  0.0000000000000000 ]  - [  -0.0003513600000000,  0.0019052000000000,  0.0000000000000000 ]  - [   0.0010505300000000,  0.0019000700000000,  0.0000000000000000 ]  - [   0.0008384200000000, -0.0074701200000000,  0.0000000000000000 ]  - [  -0.0025427300000000, -0.0001247700000000,  0.0000000000000000 ]  - [  -0.0002559600000000,  0.0000109700000000,  0.0000000000000000 ]  - [  -0.0025427300000000,  0.0001247700000000,  0.0000000000000000 ]  - [  -0.0002559600000000, -0.0000109700000000,  0.0000000000000000 ]  - [  -0.0003758600000000, -0.0007230900000000,  0.0009548300000000 ]  - [   0.0004019000000000,  0.0002595800000000,  0.0015236000000000 ]  - [  -0.0003758600000000,  0.0007230900000000,  0.0009548300000000 ]  - [   0.0004019000000000, -0.0002595800000000,  0.0015236000000000 ]  - [  -0.0003758600000000, -0.0007230900000000, -0.0009548300000000 ]  - 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