# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30241438-e5a8-4813-9ceb-2cfaea9bbbfd/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 Na3AlP3NO9 / P2_13 (198) / materials id 6860](https://mdr.nims.go.jp/datasets/692c8108-5aa7-4898-89ba-be6278272530)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.310744930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.310744930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.310744930000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.942234340000000,  0.557765660000000,  0.442234340000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.557765660000000,  0.442234340000000,  0.942234340000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.442234340000000,  0.942234340000000,  0.557765660000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.057765660000000,  0.057765660000000,  0.057765660000000 ]    mass: 14.006700  - symbol: O  # 5    coordinates: [  0.349926110000000,  0.751910610000000,  0.379137140000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.587681070000000,  0.699091480000000,  0.059664410000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.912318930000000,  0.300908520000000,  0.559664410000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.699091480000000,  0.059664410000000,  0.587681070000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.559664410000000,  0.912318930000000,  0.300908520000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.059664410000000,  0.587681070000000,  0.699091480000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.800908520000000,  0.940335590000000,  0.087681070000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.940335590000000,  0.087681070000000,  0.800908520000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.251910610000000,  0.120862860000000,  0.650073890000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.650073890000000,  0.251910610000000,  0.120862860000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.120862860000000,  0.650073890000000,  0.251910610000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.379137140000000,  0.349926110000000,  0.751910610000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.150073890000000,  0.248089390000000,  0.879137140000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.300908520000000,  0.559664410000000,  0.912318930000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.849926110000000,  0.748089390000000,  0.620862860000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.087681070000000,  0.800908520000000,  0.940335590000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.620862860000000,  0.849926110000000,  0.748089390000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.751910610000000,  0.379137140000000,  0.349926110000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.748089390000000,  0.620862860000000,  0.849926110000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.248089390000000,  0.879137140000000,  0.150073890000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.218001530000000,  0.014822100000000,  0.405262860000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.405262860000000,  0.218001530000000,  0.014822100000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.014822100000000,  0.405262860000000,  0.218001530000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.485177900000000,  0.594737140000000,  0.718001530000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.905262860000000,  0.281998470000000,  0.985177900000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.985177900000000,  0.905262860000000,  0.281998470000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.094737140000000,  0.781998470000000,  0.514822100000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.594737140000000,  0.718001530000000,  0.485177900000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.514822100000000,  0.094737140000000,  0.781998470000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.718001530000000,  0.485177900000000,  0.594737140000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.781998470000000,  0.514822100000000,  0.094737140000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.281998470000000,  0.985177900000000,  0.905262860000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.412318930000000,  0.199091480000000,  0.440335590000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.440335590000000,  0.412318930000000,  0.199091480000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.199091480000000,  0.440335590000000,  0.412318930000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.879137140000000,  0.150073890000000,  0.248089390000000 ]    mass: 15.999400  - symbol: Na # 41    coordinates: [  0.950486220000000,  0.049513780000000,  0.549513780000000 ]    mass: 22.989769  - symbol: Na # 42    coordinates: [  0.760430400000000,  0.739569600000000,  0.260430400000000 ]    mass: 22.989769  - symbol: Na # 43    coordinates: [  0.739569600000000,  0.260430400000000,  0.760430400000000 ]    mass: 22.989769  - symbol: Na # 44    coordinates: [  0.260430400000000,  0.760430400000000,  0.739569600000000 ]    mass: 22.989769  - symbol: Na # 45    coordinates: [  0.239569600000000,  0.239569600000000,  0.239569600000000 ]    mass: 22.989769  - symbol: Na # 46    coordinates: [  0.141610060000000,  0.358389940000000,  0.641610060000000 ]    mass: 22.989769  - symbol: Na # 47    coordinates: [  0.358389940000000,  0.641610060000000,  0.141610060000000 ]    mass: 22.989769  - symbol: Na # 48    coordinates: [  0.641610060000000,  0.141610060000000,  0.358389940000000 ]    mass: 22.989769  - symbol: Na # 49    coordinates: [  0.450486220000000,  0.450486220000000,  0.450486220000000 ]    mass: 22.989769  - symbol: Na # 50    coordinates: [  0.858389940000000,  0.858389940000000,  0.858389940000000 ]    mass: 22.989769  - symbol: Na # 51    coordinates: [  0.049513780000000,  0.549513780000000,  0.950486220000000 ]    mass: 22.989769  - symbol: Na # 52    coordinates: [  0.549513780000000,  0.950486220000000,  0.049513780000000 ]    mass: 22.989769  - symbol: Al # 53    coordinates: [  0.331788150000000,  0.168211850000000,  0.831788150000000 ]    mass: 26.981539  - symbol: Al # 54    coordinates: [  0.168211850000000,  0.831788150000000,  0.331788150000000 ]    mass: 26.981539  - symbol: Al # 55    coordinates: [  0.831788150000000,  0.331788150000000,  0.168211850000000 ]    mass: 26.981539  - symbol: Al # 56    coordinates: [  0.668211850000000,  0.668211850000000,  0.668211850000000 ]    mass: 26.981539  - symbol: P  # 57    coordinates: [  0.171479550000000,  0.920939200000000,  0.010113300000000 ]    mass: 30.973762  - symbol: P  # 58    coordinates: [  0.010113300000000,  0.171479550000000,  0.920939200000000 ]    mass: 30.973762  - symbol: P  # 59    coordinates: [  0.920939200000000,  0.010113300000000,  0.171479550000000 ]    mass: 30.973762  - symbol: P  # 60    coordinates: [  0.989886700000000,  0.671479550000000,  0.579060800000000 ]    mass: 30.973762  - symbol: P  # 61    coordinates: [  0.489886700000000,  0.828520450000000,  0.420939200000000 ]    mass: 30.973762  - symbol: P  # 62    coordinates: [  0.579060800000000,  0.989886700000000,  0.671479550000000 ]    mass: 30.973762  - symbol: P  # 63    coordinates: [  0.828520450000000,  0.420939200000000,  0.489886700000000 ]    mass: 30.973762  - symbol: P  # 64    coordinates: [  0.671479550000000,  0.579060800000000,  0.989886700000000 ]    mass: 30.973762  - symbol: P  # 65    coordinates: [  0.420939200000000,  0.489886700000000,  0.828520450000000 ]    mass: 30.973762  - symbol: P  # 66    coordinates: [  0.079060800000000,  0.510113300000000,  0.328520450000000 ]    mass: 30.973762  - symbol: P  # 67    coordinates: [  0.510113300000000,  0.328520450000000,  0.079060800000000 ]    mass: 30.973762  - symbol: P  # 68    coordinates: [  0.328520450000000,  0.079060800000000,  0.510113300000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.107402791883807,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.107402791883807,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.107402791883807 ] # c*unit_cell:  lattice:  - [     9.310744930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.310744930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.310744930000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.942234340000000,  0.557765660000000,  0.442234340000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.557765660000000,  0.442234340000000,  0.942234340000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.442234340000000,  0.942234340000000,  0.557765660000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.057765660000000,  0.057765660000000,  0.057765660000000 ]    mass: 14.006700    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.349926110000000,  0.751910610000000,  0.379137140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.587681070000000,  0.699091480000000,  0.059664410000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.912318930000000,  0.300908520000000,  0.559664410000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.699091480000000,  0.059664410000000,  0.587681070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.559664410000000,  0.912318930000000,  0.300908520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.059664410000000,  0.587681070000000,  0.699091480000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.800908520000000,  0.940335590000000,  0.087681070000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.940335590000000,  0.087681070000000,  0.800908520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.251910610000000,  0.120862860000000,  0.650073890000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.650073890000000,  0.251910610000000,  0.120862860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.120862860000000,  0.650073890000000,  0.251910610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.379137140000000,  0.349926110000000,  0.751910610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.150073890000000,  0.248089390000000,  0.879137140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.300908520000000,  0.559664410000000,  0.912318930000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.849926110000000,  0.748089390000000,  0.620862860000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.087681070000000,  0.800908520000000,  0.940335590000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.620862860000000,  0.849926110000000,  0.748089390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.751910610000000,  0.379137140000000,  0.349926110000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.748089390000000,  0.620862860000000,  0.849926110000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.248089390000000,  0.879137140000000,  0.150073890000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.218001530000000,  0.014822100000000,  0.405262860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.405262860000000,  0.218001530000000,  0.014822100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.014822100000000,  0.405262860000000,  0.218001530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.485177900000000,  0.594737140000000,  0.718001530000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.905262860000000,  0.281998470000000,  0.985177900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.985177900000000,  0.905262860000000,  0.281998470000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.094737140000000,  0.781998470000000,  0.514822100000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.594737140000000,  0.718001530000000,  0.485177900000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.514822100000000,  0.094737140000000,  0.781998470000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.718001530000000,  0.485177900000000,  0.594737140000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.781998470000000,  0.514822100000000,  0.094737140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.281998470000000,  0.985177900000000,  0.905262860000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.412318930000000,  0.199091480000000,  0.440335590000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.440335590000000,  0.412318930000000,  0.199091480000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.199091480000000,  0.440335590000000,  0.412318930000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.879137140000000,  0.150073890000000,  0.248089390000000 ]    mass: 15.999400    reduced_to: 40  - symbol: Na # 41    coordinates: [  0.950486220000000,  0.049513780000000,  0.549513780000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.760430400000000,  0.739569600000000,  0.260430400000000 ]    mass: 22.989769    reduced_to: 42  - symbol: Na # 43    coordinates: [  0.739569600000000,  0.260430400000000,  0.760430400000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.260430400000000,  0.760430400000000,  0.739569600000000 ]    mass: 22.989769    reduced_to: 44  - symbol: Na # 45    coordinates: [  0.239569600000000,  0.239569600000000,  0.239569600000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.141610060000000,  0.358389940000000,  0.641610060000000 ]    mass: 22.989769    reduced_to: 46  - symbol: Na # 47    coordinates: [  0.358389940000000,  0.641610060000000,  0.141610060000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.641610060000000,  0.141610060000000,  0.358389940000000 ]    mass: 22.989769    reduced_to: 48  - symbol: Na # 49    coordinates: [  0.450486220000000,  0.450486220000000,  0.450486220000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.858389940000000,  0.858389940000000,  0.858389940000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.049513780000000,  0.549513780000000,  0.950486220000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.549513780000000,  0.950486220000000,  0.049513780000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Al # 53    coordinates: [  0.331788150000000,  0.168211850000000,  0.831788150000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 54    coordinates: [  0.168211850000000,  0.831788150000000,  0.331788150000000 ]    mass: 26.981539    reduced_to: 54  - symbol: Al # 55    coordinates: [  0.831788150000000,  0.331788150000000,  0.168211850000000 ]    mass: 26.981539    reduced_to: 55  - symbol: Al # 56    coordinates: [  0.668211850000000,  0.668211850000000,  0.668211850000000 ]    mass: 26.981539    reduced_to: 56  - symbol: P  # 57    coordinates: [  0.171479550000000,  0.920939200000000,  0.010113300000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.010113300000000,  0.171479550000000,  0.920939200000000 ]    mass: 30.973762    reduced_to: 58  - symbol: P  # 59    coordinates: [  0.920939200000000,  0.010113300000000,  0.171479550000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 60    coordinates: [  0.989886700000000,  0.671479550000000,  0.579060800000000 ]    mass: 30.973762    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.489886700000000,  0.828520450000000,  0.420939200000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.579060800000000,  0.989886700000000,  0.671479550000000 ]    mass: 30.973762    reduced_to: 62  - symbol: P  # 63    coordinates: [  0.828520450000000,  0.420939200000000,  0.489886700000000 ]    mass: 30.973762    reduced_to: 63  - symbol: P  # 64    coordinates: [  0.671479550000000,  0.579060800000000,  0.989886700000000 ]    mass: 30.973762    reduced_to: 64  - symbol: P  # 65    coordinates: [  0.420939200000000,  0.489886700000000,  0.828520450000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.079060800000000,  0.510113300000000,  0.328520450000000 ]    mass: 30.973762    reduced_to: 66  - symbol: P  # 67    coordinates: [  0.510113300000000,  0.328520450000000,  0.079060800000000 ]    mass: 30.973762    reduced_to: 67  - symbol: P  # 68    coordinates: [  0.328520450000000,  0.079060800000000,  0.510113300000000 ]    mass: 30.973762    reduced_to: 68supercell:  lattice:  - [     9.310744930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.310744930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.310744930000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.942234340000000,  0.557765660000000,  0.442234340000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.557765660000000,  0.442234340000000,  0.942234340000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.442234340000000,  0.942234340000000,  0.557765660000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.057765660000000,  0.057765660000000,  0.057765660000000 ]    mass: 14.006700    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.349926110000000,  0.751910610000000,  0.379137140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.587681070000000,  0.699091480000000,  0.059664410000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.912318930000000,  0.300908520000000,  0.559664410000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.699091480000000,  0.059664410000000,  0.587681070000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.559664410000000,  0.912318930000000,  0.300908520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.059664410000000,  0.587681070000000,  0.699091480000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.800908520000000,  0.940335590000000,  0.087681070000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.940335590000000,  0.087681070000000,  0.800908520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.251910610000000,  0.120862860000000,  0.650073890000000 ]    mass: 15.999400    reduced_to: 13  - 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