# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20620944-63c4-4de0-85b9-9d358ca51053/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 AgP(XeF5)2 / I4/mcm (140) / materials id 554766](https://mdr.nims.go.jp/datasets/32a18f49-9dc4-4579-bb23-dbe8264d0ea2)

## 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:  - [    -4.241155875000000,     4.241155875000000,     6.165896470000000 ] # a  - [     4.241155875000000,    -4.241155875000000,     6.165896470000000 ] # b  - [     4.241155875000000,     4.241155875000000,    -6.165896470000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Xe # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 131.293000  - symbol: Xe # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    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: [  0.419099060000000,  0.325337940000000,  0.744437000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.919099060000000,  0.174662060000000,  0.093761120000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.254799360000000,  0.527768960000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.245200640000000,  0.745200640000000,  0.272969600000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.527768960000000,  0.027768960000000,  0.272969600000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.027768960000000,  0.754799360000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.472231040000000,  0.972231040000000,  0.727030400000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.080900940000000,  0.825337940000000,  0.906238880000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.754799360000000,  0.254799360000000,  0.727030400000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.972231040000000,  0.245200640000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.174662060000000,  0.080900940000000,  0.255563000000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.325337940000000,  0.580900940000000,  0.906238880000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.132091750000000,  0.132091750000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.632091750000000,  0.632091750000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.867908250000000,  0.867908250000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.825337940000000,  0.919099060000000,  0.744437000000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.674662060000000,  0.419099060000000,  0.093761120000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.367908250000000,  0.367908250000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.745200640000000,  0.472231040000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.580900940000000,  0.674662060000000,  0.255563000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.117892389418486,     0.081091209110100 ] # a*  - [     0.117892389418486,     0.000000000000000,     0.081091209110100 ] # b*  - [     0.117892389418486,     0.117892389418486,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.482311749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.482311749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.331792940000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: Xe # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 9  - symbol: Xe # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 10  - symbol: Xe # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    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: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 9  - symbol: Xe # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 10  - symbol: Xe # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    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: [  0.825337940000000,  0.919099060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.674662060000000,  0.419099060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.886484800000000,  0.613515200000000,  0.641284160000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.386484800000000,  0.886484800000000,  0.358715840000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.386484800000000,  0.886484800000000,  0.641284160000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.113515200000000,  0.386484800000000,  0.641284160000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.613515200000000,  0.113515200000000,  0.358715840000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.325337940000000,  0.580900940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.613515200000000,  0.113515200000000,  0.641284160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.886484800000000,  0.613515200000000,  0.358715840000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.580900940000000,  0.674662060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.080900940000000,  0.825337940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.632091750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.632091750000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.367908250000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.419099060000000,  0.325337940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.919099060000000,  0.174662060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.367908250000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.113515200000000,  0.386484800000000,  0.358715840000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.174662060000000,  0.080900940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.325337940000000,  0.419099060000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 38    coordinates: [  0.174662060000000,  0.919099060000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 39    coordinates: [  0.386484800000000,  0.113515200000000,  0.141284160000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 40    coordinates: [  0.886484800000000,  0.386484800000000,  0.858715840000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 41    coordinates: [  0.886484800000000,  0.386484800000000,  0.141284160000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 42    coordinates: [  0.613515200000000,  0.886484800000000,  0.141284160000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 43    coordinates: [  0.113515200000000,  0.613515200000000,  0.858715840000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 44    coordinates: [  0.825337940000000,  0.080900940000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 45    coordinates: [  0.113515200000000,  0.613515200000000,  0.141284160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 46    coordinates: [  0.386484800000000,  0.113515200000000,  0.858715840000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 47    coordinates: [  0.080900940000000,  0.174662060000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 48    coordinates: [  0.580900940000000,  0.325337940000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.132091750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.132091750000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.867908250000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 52    coordinates: [  0.919099060000000,  0.825337940000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 53    coordinates: [  0.419099060000000,  0.674662060000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.867908250000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 55    coordinates: [  0.613515200000000,  0.886484800000000,  0.858715840000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 56    coordinates: [  0.674662060000000,  0.580900940000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 36supercell:  lattice:  - [     8.482311749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.482311749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.331792940000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: Xe # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 9  - symbol: Xe # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 131.293000    reduced_to: 10  - symbol: Xe # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    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: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 9  - symbol: Xe # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 131.293000    reduced_to: 10  - symbol: Xe # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    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: [  0.825337940000000,  0.919099060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.674662060000000,  0.419099060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.886484800000000,  0.613515200000000,  0.641284160000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.386484800000000,  0.886484800000000,  0.358715840000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.386484800000000,  0.886484800000000,  0.641284160000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.113515200000000,  0.386484800000000,  0.641284160000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.613515200000000,  0.113515200000000,  0.358715840000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.325337940000000,  0.580900940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.613515200000000,  0.113515200000000,  0.641284160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.886484800000000,  0.613515200000000,  0.358715840000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.580900940000000,  0.674662060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.080900940000000,  0.825337940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.632091750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.632091750000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.367908250000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.419099060000000,  0.325337940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.919099060000000,  0.174662060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.367908250000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.113515200000000,  0.386484800000000,  0.358715840000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.174662060000000,  0.080900940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.325337940000000,  0.419099060000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 38    coordinates: [  0.174662060000000,  0.919099060000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 39    coordinates: [  0.386484800000000,  0.113515200000000,  0.141284160000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 40    coordinates: [  0.886484800000000,  0.386484800000000,  0.858715840000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 41    coordinates: [  0.886484800000000,  0.386484800000000,  0.141284160000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 42    coordinates: [  0.613515200000000,  0.886484800000000,  0.141284160000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 43    coordinates: [  0.113515200000000,  0.613515200000000,  0.858715840000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 44    coordinates: [  0.825337940000000,  0.080900940000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 45    coordinates: [  0.113515200000000,  0.613515200000000,  0.141284160000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 46    coordinates: [  0.386484800000000,  0.113515200000000,  0.858715840000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 47    coordinates: [  0.080900940000000,  0.174662060000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 48    coordinates: [  0.580900940000000,  0.325337940000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.132091750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.132091750000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.867908250000000 ]    mass: 18.998403    reduced_to: 31  - 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