# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77adcaf0-a2ca-4142-bfdd-8017e1cf1f59/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 Ba4GeP4 / P-43n (218) / materials id 14215](https://mdr.nims.go.jp/datasets/74463a7c-8b39-45d6-ad5b-a1b4e4eb31bf)

## 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: "P-43n"  number: 218  Hall_symbol: "P -4n 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.033238570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.033238570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.033238570000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.650709720000000,  0.895672920000000,  0.612184580000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.650709720000000,  0.104327080000000,  0.387815420000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.895672920000000,  0.612184580000000,  0.650709720000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.104327080000000,  0.612184580000000,  0.349290280000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.612184580000000,  0.650709720000000,  0.895672920000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.387815420000000,  0.349290280000000,  0.895672920000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.849290280000000,  0.887815420000000,  0.395672920000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.849290280000000,  0.112184580000000,  0.604327080000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.150709720000000,  0.887815420000000,  0.604327080000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.112184580000000,  0.604327080000000,  0.849290280000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.604327080000000,  0.150709720000000,  0.887815420000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.604327080000000,  0.849290280000000,  0.112184580000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.887815420000000,  0.395672920000000,  0.849290280000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.395672920000000,  0.849290280000000,  0.887815420000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.887815420000000,  0.604327080000000,  0.150709720000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.112184580000000,  0.395672920000000,  0.150709720000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.395672920000000,  0.150709720000000,  0.112184580000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.387815420000000,  0.650709720000000,  0.104327080000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.612184580000000,  0.349290280000000,  0.104327080000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.895672920000000,  0.387815420000000,  0.349290280000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.104327080000000,  0.387815420000000,  0.650709720000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.349290280000000,  0.104327080000000,  0.612184580000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.349290280000000,  0.895672920000000,  0.387815420000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.150709720000000,  0.112184580000000,  0.395672920000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.895074910000000,  0.895074910000000,  0.895074910000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.604925090000000,  0.395074910000000,  0.604925090000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.395074910000000,  0.604925090000000,  0.604925090000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.604925090000000,  0.604925090000000,  0.395074910000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.895074910000000,  0.104925090000000,  0.104925090000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.104925090000000,  0.104925090000000,  0.895074910000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.104925090000000,  0.895074910000000,  0.104925090000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.395074910000000,  0.395074910000000,  0.395074910000000 ]    mass: 30.973762  - symbol: Ge # 33    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 38    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ba # 41    coordinates: [  0.904954470000000,  0.867375270000000,  0.645021690000000 ]    mass: 137.327000  - symbol: Ba # 42    coordinates: [  0.904954470000000,  0.132624730000000,  0.354978310000000 ]    mass: 137.327000  - symbol: Ba # 43    coordinates: [  0.867375270000000,  0.645021690000000,  0.904954470000000 ]    mass: 137.327000  - symbol: Ba # 44    coordinates: [  0.132624730000000,  0.645021690000000,  0.095045530000000 ]    mass: 137.327000  - symbol: Ba # 45    coordinates: [  0.645021690000000,  0.904954470000000,  0.867375270000000 ]    mass: 137.327000  - symbol: Ba # 46    coordinates: [  0.354978310000000,  0.095045530000000,  0.867375270000000 ]    mass: 137.327000  - symbol: Ba # 47    coordinates: [  0.595045530000000,  0.854978310000000,  0.367375270000000 ]    mass: 137.327000  - symbol: Ba # 48    coordinates: [  0.595045530000000,  0.145021690000000,  0.632624730000000 ]    mass: 137.327000  - symbol: Ba # 49    coordinates: [  0.404954470000000,  0.854978310000000,  0.632624730000000 ]    mass: 137.327000  - symbol: Ba # 50    coordinates: [  0.145021690000000,  0.632624730000000,  0.595045530000000 ]    mass: 137.327000  - symbol: Ba # 51    coordinates: [  0.632624730000000,  0.404954470000000,  0.854978310000000 ]    mass: 137.327000  - symbol: Ba # 52    coordinates: [  0.632624730000000,  0.595045530000000,  0.145021690000000 ]    mass: 137.327000  - symbol: Ba # 53    coordinates: [  0.854978310000000,  0.367375270000000,  0.595045530000000 ]    mass: 137.327000  - symbol: Ba # 54    coordinates: [  0.367375270000000,  0.595045530000000,  0.854978310000000 ]    mass: 137.327000  - symbol: Ba # 55    coordinates: [  0.854978310000000,  0.632624730000000,  0.404954470000000 ]    mass: 137.327000  - symbol: Ba # 56    coordinates: [  0.145021690000000,  0.367375270000000,  0.404954470000000 ]    mass: 137.327000  - symbol: Ba # 57    coordinates: [  0.367375270000000,  0.404954470000000,  0.145021690000000 ]    mass: 137.327000  - symbol: Ba # 58    coordinates: [  0.354978310000000,  0.904954470000000,  0.132624730000000 ]    mass: 137.327000  - symbol: Ba # 59    coordinates: [  0.645021690000000,  0.095045530000000,  0.132624730000000 ]    mass: 137.327000  - symbol: Ba # 60    coordinates: [  0.867375270000000,  0.354978310000000,  0.095045530000000 ]    mass: 137.327000  - symbol: Ba # 61    coordinates: [  0.132624730000000,  0.354978310000000,  0.904954470000000 ]    mass: 137.327000  - symbol: Ba # 62    coordinates: [  0.095045530000000,  0.132624730000000,  0.645021690000000 ]    mass: 137.327000  - symbol: Ba # 63    coordinates: [  0.095045530000000,  0.867375270000000,  0.354978310000000 ]    mass: 137.327000  - symbol: Ba # 64    coordinates: [  0.404954470000000,  0.145021690000000,  0.367375270000000 ]    mass: 137.327000  - symbol: Ba # 65    coordinates: [  0.145014700000000,  0.145014700000000,  0.145014700000000 ]    mass: 137.327000  - symbol: Ba # 66    coordinates: [  0.354985300000000,  0.645014700000000,  0.354985300000000 ]    mass: 137.327000  - symbol: Ba # 67    coordinates: [  0.645014700000000,  0.354985300000000,  0.354985300000000 ]    mass: 137.327000  - symbol: Ba # 68    coordinates: [  0.354985300000000,  0.354985300000000,  0.645014700000000 ]    mass: 137.327000  - symbol: Ba # 69    coordinates: [  0.145014700000000,  0.854985300000000,  0.854985300000000 ]    mass: 137.327000  - symbol: Ba # 70    coordinates: [  0.854985300000000,  0.854985300000000,  0.145014700000000 ]    mass: 137.327000  - symbol: Ba # 71    coordinates: [  0.854985300000000,  0.145014700000000,  0.854985300000000 ]    mass: 137.327000  - symbol: Ba # 72    coordinates: [  0.645014700000000,  0.645014700000000,  0.645014700000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.076726900580321,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.076726900580321,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.076726900580321 ] # c*unit_cell:  lattice:  - [    13.033238570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.033238570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.033238570000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.650709720000000,  0.895672920000000,  0.612184580000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.650709720000000,  0.104327080000000,  0.387815420000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.895672920000000,  0.612184580000000,  0.650709720000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.104327080000000,  0.612184580000000,  0.349290280000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.612184580000000,  0.650709720000000,  0.895672920000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.387815420000000,  0.349290280000000,  0.895672920000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.849290280000000,  0.887815420000000,  0.395672920000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.849290280000000,  0.112184580000000,  0.604327080000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.150709720000000,  0.887815420000000,  0.604327080000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.112184580000000,  0.604327080000000,  0.849290280000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.604327080000000,  0.150709720000000,  0.887815420000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.604327080000000,  0.849290280000000,  0.112184580000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.887815420000000,  0.395672920000000,  0.849290280000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.395672920000000,  0.849290280000000,  0.887815420000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.887815420000000,  0.604327080000000,  0.150709720000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.112184580000000,  0.395672920000000,  0.150709720000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.395672920000000,  0.150709720000000,  0.112184580000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.387815420000000,  0.650709720000000,  0.104327080000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.612184580000000,  0.349290280000000,  0.104327080000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.895672920000000,  0.387815420000000,  0.349290280000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.104327080000000,  0.387815420000000,  0.650709720000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.349290280000000,  0.104327080000000,  0.612184580000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.349290280000000,  0.895672920000000,  0.387815420000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.150709720000000,  0.112184580000000,  0.395672920000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.895074910000000,  0.895074910000000,  0.895074910000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.604925090000000,  0.395074910000000,  0.604925090000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.395074910000000,  0.604925090000000,  0.604925090000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.604925090000000,  0.604925090000000,  0.395074910000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.895074910000000,  0.104925090000000,  0.104925090000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.104925090000000,  0.104925090000000,  0.895074910000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.104925090000000,  0.895074910000000,  0.104925090000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.395074910000000,  0.395074910000000,  0.395074910000000 ]    mass: 30.973762    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.904954470000000,  0.867375270000000,  0.645021690000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.904954470000000,  0.132624730000000,  0.354978310000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 43    coordinates: [  0.867375270000000,  0.645021690000000,  0.904954470000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 44    coordinates: [  0.132624730000000,  0.645021690000000,  0.095045530000000 ]    mass: 137.327000    reduced_to: 44  - symbol: Ba # 45    coordinates: [  0.645021690000000,  0.904954470000000,  0.867375270000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 46    coordinates: [  0.354978310000000,  0.095045530000000,  0.867375270000000 ]    mass: 137.327000    reduced_to: 46  - symbol: Ba # 47    coordinates: [  0.595045530000000,  0.854978310000000,  0.367375270000000 ]    mass: 137.327000    reduced_to: 47  - symbol: Ba # 48    coordinates: [  0.595045530000000,  0.145021690000000,  0.632624730000000 ]    mass: 137.327000    reduced_to: 48  - symbol: Ba # 49    coordinates: [  0.404954470000000,  0.854978310000000,  0.632624730000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 50    coordinates: [  0.145021690000000,  0.632624730000000,  0.595045530000000 ]    mass: 137.327000    reduced_to: 50  - symbol: Ba # 51    coordinates: [  0.632624730000000,  0.404954470000000,  0.854978310000000 ]    mass: 137.327000    reduced_to: 51  - symbol: Ba # 52    coordinates: [  0.632624730000000,  0.595045530000000,  0.145021690000000 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 53    coordinates: [  0.854978310000000,  0.367375270000000,  0.595045530000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 54    coordinates: [  0.367375270000000,  0.595045530000000,  0.854978310000000 ]    mass: 137.327000    reduced_to: 54  - symbol: Ba # 55    coordinates: [  0.854978310000000,  0.632624730000000,  0.404954470000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.145021690000000,  0.367375270000000,  0.404954470000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 57    coordinates: [  0.367375270000000,  0.404954470000000,  0.145021690000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 58    coordinates: [  0.354978310000000,  0.904954470000000,  0.132624730000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 59    coordinates: [  0.645021690000000,  0.095045530000000,  0.132624730000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 60    coordinates: [  0.867375270000000,  0.354978310000000,  0.095045530000000 ]    mass: 137.327000    reduced_to: 60  - symbol: Ba # 61    coordinates: [  0.132624730000000,  0.354978310000000,  0.904954470000000 ]    mass: 137.327000    reduced_to: 61  - symbol: Ba # 62    coordinates: [  0.095045530000000,  0.132624730000000,  0.645021690000000 ]    mass: 137.327000    reduced_to: 62  - symbol: Ba # 63    coordinates: [  0.095045530000000,  0.867375270000000,  0.354978310000000 ]    mass: 137.327000    reduced_to: 63  - symbol: Ba # 64    coordinates: [  0.404954470000000,  0.145021690000000,  0.367375270000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 65    coordinates: [  0.145014700000000,  0.145014700000000,  0.145014700000000 ]    mass: 137.327000    reduced_to: 65  - symbol: Ba # 66    coordinates: [  0.354985300000000,  0.645014700000000,  0.354985300000000 ]    mass: 137.327000    reduced_to: 66  - symbol: Ba # 67    coordinates: [  0.645014700000000,  0.354985300000000,  0.354985300000000 ]    mass: 137.327000    reduced_to: 67  - symbol: Ba # 68    coordinates: [  0.354985300000000,  0.354985300000000,  0.645014700000000 ]    mass: 137.327000    reduced_to: 68  - symbol: Ba # 69    coordinates: [  0.145014700000000,  0.854985300000000,  0.854985300000000 ]    mass: 137.327000    reduced_to: 69  - symbol: Ba # 70    coordinates: [  0.854985300000000,  0.854985300000000,  0.145014700000000 ]    mass: 137.327000    reduced_to: 70  - symbol: Ba # 71    coordinates: [  0.854985300000000,  0.145014700000000,  0.854985300000000 ]    mass: 137.327000    reduced_to: 71  - symbol: Ba # 72    coordinates: [  0.645014700000000,  0.645014700000000,  0.645014700000000 ]    mass: 137.327000    reduced_to: 72supercell:  lattice:  - [    13.033238570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.033238570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.033238570000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.650709720000000,  0.895672920000000,  0.612184580000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.650709720000000,  0.104327080000000,  0.387815420000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.895672920000000,  0.612184580000000,  0.650709720000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.104327080000000,  0.612184580000000,  0.349290280000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.612184580000000,  0.650709720000000,  0.895672920000000 ]    mass: 30.973762    reduced_to: 5  - 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