# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e12091b6-78a7-47c1-bf5d-d743922c2b66/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 Na5Al3F14 / P4/mnc (128) / materials id 4752](https://mdr.nims.go.jp/datasets/50ec29a2-efdf-409f-b954-7a311fbe886f)

## 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: "P4/mnc"  number: 128  Hall_symbol: "-P 4 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.007318150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.007318150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.429171589999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.038935420000000,  0.680433420000000,  0.620625130000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.961064580000000,  0.319566580000000,  0.620625130000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.180433420000000,  0.538935420000000,  0.879374870000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.680433420000000,  0.961064580000000,  0.620625130000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.319566580000000,  0.038935420000000,  0.620625130000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.461064580000000,  0.180433420000000,  0.879374870000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.538935420000000,  0.819566580000000,  0.879374870000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.819566580000000,  0.461064580000000,  0.879374870000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.961064580000000,  0.319566580000000,  0.379374870000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.038935420000000,  0.680433420000000,  0.379374870000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.819566580000000,  0.461064580000000,  0.120625130000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.319566580000000,  0.038935420000000,  0.379374870000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.680433420000000,  0.961064580000000,  0.379374870000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.538935420000000,  0.819566580000000,  0.120625130000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.461064580000000,  0.180433420000000,  0.120625130000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.180433420000000,  0.538935420000000,  0.120625130000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.172505400000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.327494600000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.827494600000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.672505400000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.070497220000000,  0.247909060000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.752090940000000,  0.070497220000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.247909060000000,  0.929502780000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.570497220000000,  0.252090940000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.429502780000000,  0.747909060000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.929502780000000,  0.752090940000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.747909060000000,  0.570497220000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.252090940000000,  0.429502780000000,  0.500000000000000 ]    mass: 18.998403  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.278362710000000,  0.778362710000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.221637290000000,  0.278362710000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 33    coordinates: [  0.778362710000000,  0.721637290000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 34    coordinates: [  0.721637290000000,  0.221637290000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 35    coordinates: [  0.278362710000000,  0.778362710000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 36    coordinates: [  0.221637290000000,  0.278362710000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 37    coordinates: [  0.778362710000000,  0.721637290000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 38    coordinates: [  0.721637290000000,  0.221637290000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Al # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  reciprocal_lattice: # without 2pi  - [     0.142707948832036,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.142707948832036,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095884892809593 ] # c*unit_cell:  lattice:  - [     7.007318150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.007318150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.429171589999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.038935420000000,  0.680433420000000,  0.620625130000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.961064580000000,  0.319566580000000,  0.620625130000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.180433420000000,  0.538935420000000,  0.879374870000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.680433420000000,  0.961064580000000,  0.620625130000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.319566580000000,  0.038935420000000,  0.620625130000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.461064580000000,  0.180433420000000,  0.879374870000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.538935420000000,  0.819566580000000,  0.879374870000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.819566580000000,  0.461064580000000,  0.879374870000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.961064580000000,  0.319566580000000,  0.379374870000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.038935420000000,  0.680433420000000,  0.379374870000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.819566580000000,  0.461064580000000,  0.120625130000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.319566580000000,  0.038935420000000,  0.379374870000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.680433420000000,  0.961064580000000,  0.379374870000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.538935420000000,  0.819566580000000,  0.120625130000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.461064580000000,  0.180433420000000,  0.120625130000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.180433420000000,  0.538935420000000,  0.120625130000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.172505400000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.327494600000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.827494600000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.672505400000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.070497220000000,  0.247909060000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.752090940000000,  0.070497220000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.247909060000000,  0.929502780000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.570497220000000,  0.252090940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.429502780000000,  0.747909060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.929502780000000,  0.752090940000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.747909060000000,  0.570497220000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.252090940000000,  0.429502780000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.278362710000000,  0.778362710000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.221637290000000,  0.278362710000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.778362710000000,  0.721637290000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.721637290000000,  0.221637290000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.278362710000000,  0.778362710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.221637290000000,  0.278362710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.778362710000000,  0.721637290000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.721637290000000,  0.221637290000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Al # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 39  - symbol: Al # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 44supercell:  lattice:  - [     7.007318150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.007318150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.429171589999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.038935420000000,  0.680433420000000,  0.620625130000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.961064580000000,  0.319566580000000,  0.620625130000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.180433420000000,  0.538935420000000,  0.879374870000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.680433420000000,  0.961064580000000,  0.620625130000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.319566580000000,  0.038935420000000,  0.620625130000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.461064580000000,  0.180433420000000,  0.879374870000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.538935420000000,  0.819566580000000,  0.879374870000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.819566580000000,  0.461064580000000,  0.879374870000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.961064580000000,  0.319566580000000,  0.379374870000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.038935420000000,  0.680433420000000,  0.379374870000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.819566580000000,  0.461064580000000,  0.120625130000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.319566580000000,  0.038935420000000,  0.379374870000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.680433420000000,  0.961064580000000,  0.379374870000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.538935420000000,  0.819566580000000,  0.120625130000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.461064580000000,  0.180433420000000,  0.120625130000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.180433420000000,  0.538935420000000,  0.120625130000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.172505400000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.327494600000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.827494600000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.672505400000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.070497220000000,  0.247909060000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.752090940000000,  0.070497220000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.247909060000000,  0.929502780000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.570497220000000,  0.252090940000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.429502780000000,  0.747909060000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.929502780000000,  0.752090940000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.747909060000000,  0.570497220000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.252090940000000,  0.429502780000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.278362710000000,  0.778362710000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.221637290000000,  0.278362710000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.778362710000000,  0.721637290000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.721637290000000,  0.221637290000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.278362710000000,  0.778362710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.221637290000000,  0.278362710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.778362710000000,  0.721637290000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.721637290000000,  0.221637290000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Al # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 39  - symbol: Al # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0543461900000000, -0.0153578400000000, -0.0143745100000000 ]  - [  -0.0032667200000000,  0.0056457000000000, -0.0001054500000000 ]  - [  -0.0009035000000000, -0.0008445300000000,  0.0024218600000000 ]  - [   0.0032176800000000, -0.0018482200000000,  0.0004762600000000 ]  - [   0.0019362000000000,  0.0018724400000000, -0.0005610200000000 ]  - [   0.0003562200000000, -0.0000930000000000,  0.0003210500000000 ]  - [   0.0010036000000000, -0.0000086500000000,  0.0001624100000000 ]  - [  -0.0003260400000000,  0.0005079500000000, -0.0010158200000000 ]  - [  -0.0011760500000000,  0.0004926200000000,  0.0007129500000000 ]  - 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