# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71e8d658-5353-45c5-8375-ecf59dda7263/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 AgAs(XeF5)2 / I4/mcm (140) / materials id 557631](https://mdr.nims.go.jp/datasets/13e5e173-6290-4af1-bcfb-f53a917d6084)

## 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: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.259293725000000,     4.259293725000000,     6.245519910000000 ] # a  - [     4.259293725000000,    -4.259293725000000,     6.245519910000000 ] # b  - [     4.259293725000000,     4.259293725000000,    -6.245519910000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: As # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: Xe # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 131.293000  - symbol: Xe # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 131.293000  - symbol: Xe # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 131.293000  - symbol: Xe # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 131.293000  - symbol: F  # 9    coordinates: [  0.581411660000000,  0.310231820000000,  0.891643480000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.140285310000000,  0.140285310000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.640285310000000,  0.640285310000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.418588340000000,  0.689768180000000,  0.108356520000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.972830230000000,  0.472830230000000,  0.729472020000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.756641790000000,  0.027169770000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.918588340000000,  0.810231820000000,  0.728820160000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.689768180000000,  0.581411660000000,  0.271179840000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.027169770000000,  0.527169770000000,  0.270527980000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.859714690000000,  0.859714690000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.743358210000000,  0.243358210000000,  0.270527980000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.810231820000000,  0.081411660000000,  0.891643480000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.081411660000000,  0.189768180000000,  0.271179840000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.472830230000000,  0.743358210000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.310231820000000,  0.418588340000000,  0.728820160000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.256641790000000,  0.756641790000000,  0.729472020000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.359714690000000,  0.359714690000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.527169770000000,  0.256641790000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.243358210000000,  0.972830230000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.189768180000000,  0.918588340000000,  0.108356520000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.117390354430182,     0.080057386287317 ] # a*  - [     0.117390354430182,     0.000000000000000,     0.080057386287317 ] # b*  - [     0.117390354430182,     0.117390354430182,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.518587450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.518587450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.491039819999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: As # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: Xe # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 9  - symbol: Xe # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 10  - symbol: Xe # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 11  - symbol: Xe # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 12  - symbol: Xe # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 9  - symbol: Xe # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 10  - symbol: Xe # 15    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 11  - symbol: Xe # 16    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 12  - symbol: F  # 17    coordinates: [  0.810231820000000,  0.081411660000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.640285310000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.640285310000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.189768180000000,  0.918588340000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.114736010000000,  0.614736010000000,  0.358094220000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.385263990000000,  0.114736010000000,  0.641905780000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.310231820000000,  0.418588340000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.081411660000000,  0.189768180000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.885263990000000,  0.385263990000000,  0.641905780000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.359714690000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.885263990000000,  0.385263990000000,  0.358094220000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.581411660000000,  0.310231820000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.689768180000000,  0.581411660000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.385263990000000,  0.114736010000000,  0.358094220000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.918588340000000,  0.810231820000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.114736010000000,  0.614736010000000,  0.641905780000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.359714690000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.614736010000000,  0.885263990000000,  0.641905780000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.614736010000000,  0.885263990000000,  0.358094220000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.418588340000000,  0.689768180000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.310231820000000,  0.581411660000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.140285310000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.140285310000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 40    coordinates: [  0.689768180000000,  0.418588340000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 41    coordinates: [  0.614736010000000,  0.114736010000000,  0.858094220000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 42    coordinates: [  0.885263990000000,  0.614736010000000,  0.141905780000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 43    coordinates: [  0.810231820000000,  0.918588340000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 44    coordinates: [  0.581411660000000,  0.689768180000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 45    coordinates: [  0.385263990000000,  0.885263990000000,  0.141905780000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.859714690000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 47    coordinates: [  0.385263990000000,  0.885263990000000,  0.858094220000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 48    coordinates: [  0.081411660000000,  0.810231820000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 49    coordinates: [  0.189768180000000,  0.081411660000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 50    coordinates: [  0.885263990000000,  0.614736010000000,  0.858094220000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 51    coordinates: [  0.418588340000000,  0.310231820000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 52    coordinates: [  0.614736010000000,  0.114736010000000,  0.141905780000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.859714690000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 54    coordinates: [  0.114736010000000,  0.385263990000000,  0.141905780000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 55    coordinates: [  0.114736010000000,  0.385263990000000,  0.858094220000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 56    coordinates: [  0.918588340000000,  0.189768180000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 36supercell:  lattice:  - [     8.518587450000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.518587450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.491039819999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: As # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: Xe # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 9  - symbol: Xe # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 10  - symbol: Xe # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 11  - symbol: Xe # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 12  - symbol: Xe # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 9  - symbol: Xe # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 10  - symbol: Xe # 15    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 11  - symbol: Xe # 16    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 12  - symbol: F  # 17    coordinates: [  0.810231820000000,  0.081411660000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.640285310000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.640285310000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.189768180000000,  0.918588340000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.114736010000000,  0.614736010000000,  0.358094220000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.385263990000000,  0.114736010000000,  0.641905780000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.310231820000000,  0.418588340000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.081411660000000,  0.189768180000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.885263990000000,  0.385263990000000,  0.641905780000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.359714690000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.885263990000000,  0.385263990000000,  0.358094220000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.581411660000000,  0.310231820000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.689768180000000,  0.581411660000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.385263990000000,  0.114736010000000,  0.358094220000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.918588340000000,  0.810231820000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.114736010000000,  0.614736010000000,  0.641905780000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.359714690000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.614736010000000,  0.885263990000000,  0.641905780000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.614736010000000,  0.885263990000000,  0.358094220000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.418588340000000,  0.689768180000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.310231820000000,  0.581411660000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.140285310000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.140285310000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 40    coordinates: [  0.689768180000000,  0.418588340000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 41    coordinates: [  0.614736010000000,  0.114736010000000,  0.858094220000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 42    coordinates: [  0.885263990000000,  0.614736010000000,  0.141905780000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 43    coordinates: [  0.810231820000000,  0.918588340000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 44    coordinates: [  0.581411660000000,  0.689768180000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 45    coordinates: [  0.385263990000000,  0.885263990000000,  0.141905780000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.859714690000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 47    coordinates: [  0.385263990000000,  0.885263990000000,  0.858094220000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 48    coordinates: [  0.081411660000000,  0.810231820000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 49    coordinates: [  0.189768180000000,  0.081411660000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 50    coordinates: [  0.885263990000000,  0.614736010000000,  0.858094220000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 51    coordinates: [  0.418588340000000,  0.310231820000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 31  - 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