# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b0cf02c-90e0-47b1-89ad-f335d2f47e88/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 AlPO4 / P6_422 (181) / materials id 560151](https://mdr.nims.go.jp/datasets/ad1f40e8-df36-48cb-bb0e-ee61ea8ca310)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P6_422"  number: 181  Hall_symbol: "P 64 2c (0 0 -1)"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.140064400000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.570032200000000,     4.451426340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.311138390000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.833333330000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666670000000 ]    mass: 26.981539  - symbol: P  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666670000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333330000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: O  # 7    coordinates: [  0.193992300000000,  0.773902940000000,  0.410758660000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.226097060000000,  0.806007700000000,  0.922574680000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.806007700000000,  0.226097060000000,  0.410758660000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.226097060000000,  0.420089360000000,  0.744091990000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.193992300000000,  0.420089360000000,  0.255908010000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.579910640000000,  0.806007700000000,  0.077425320000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.773902940000000,  0.193992300000000,  0.922574680000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.420089360000000,  0.193992300000000,  0.077425320000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.579910640000000,  0.773902940000000,  0.589241340000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.806007700000000,  0.579910640000000,  0.255908010000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.773902940000000,  0.579910640000000,  0.744091990000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.420089360000000,  0.226097060000000,  0.589241340000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.194550091629202,     0.112323547961933,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.224647095923865,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.088408431187093 ] # c*unit_cell:  lattice:  - [     5.140064400000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.570032200000000,     4.451426340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.311138390000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666670000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333330000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.193992300000000,  0.773902940000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.226097060000000,  0.806007700000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.806007700000000,  0.226097060000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.226097060000000,  0.420089360000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.193992300000000,  0.420089360000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.579910640000000,  0.806007700000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.773902940000000,  0.193992300000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.420089360000000,  0.193992300000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.579910640000000,  0.773902940000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.806007700000000,  0.579910640000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.773902940000000,  0.579910640000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.420089360000000,  0.226097060000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    10.280128800000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.140064400000000,     8.902852680000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.311138390000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 9  - symbol: P  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.666666670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.666666670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.666666670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.666666670000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.333333330000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.333333330000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.333333330000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.333333330000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.096996150000000,  0.386951470000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.596996150000000,  0.386951470000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.096996150000000,  0.886951470000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.596996150000000,  0.886951470000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.113048530000000,  0.403003850000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.613048530000000,  0.403003850000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.113048530000000,  0.903003850000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.613048530000000,  0.903003850000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.403003850000000,  0.113048530000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.903003850000000,  0.113048530000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.403003850000000,  0.613048530000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.903003850000000,  0.613048530000000,  0.410758660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.113048530000000,  0.210044680000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.613048530000000,  0.210044680000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.113048530000000,  0.710044680000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.613048530000000,  0.710044680000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.096996150000000,  0.210044680000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.596996150000000,  0.210044680000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.096996150000000,  0.710044680000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.596996150000000,  0.710044680000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.289955320000000,  0.403003850000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.789955320000000,  0.403003850000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.289955320000000,  0.903003850000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.789955320000000,  0.903003850000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.386951470000000,  0.096996150000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.886951470000000,  0.096996150000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.386951470000000,  0.596996150000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.886951470000000,  0.596996150000000,  0.922574680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.210044680000000,  0.096996150000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.710044680000000,  0.096996150000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.210044680000000,  0.596996150000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.710044680000000,  0.596996150000000,  0.077425320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.289955320000000,  0.386951470000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.789955320000000,  0.386951470000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.289955320000000,  0.886951470000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.789955320000000,  0.886951470000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.403003850000000,  0.289955320000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.903003850000000,  0.289955320000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.403003850000000,  0.789955320000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.903003850000000,  0.789955320000000,  0.255908010000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.386951470000000,  0.289955320000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.886951470000000,  0.289955320000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.386951470000000,  0.789955320000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.886951470000000,  0.789955320000000,  0.744091990000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.210044680000000,  0.113048530000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.710044680000000,  0.113048530000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.210044680000000,  0.613048530000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.710044680000000,  0.613048530000000,  0.589241340000000 ]    mass: 15.999400    reduced_to: 69born_effective_charge:- # 1 (Al)  - [  3.085481360000001,  0.317191730000000,  0.000000000000000 ]  - [  0.317191730000000,  2.719219900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.993038860000000 ]- # 2 (Al)  - [  2.536089168949666, -0.000000000072843,  0.000000000000000 ]  - [ -0.000000001139978,  3.268612091050335,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.993038860000000 ]- # 3 (Al)  - [  3.085481361050336, -0.317191728326453,  0.000000000000000 ]  - [ -0.317191730460725,  2.719219898949666,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.993038860000000 ]- # 4 (P)  - [  3.682735790000001, -0.256206320000000,  0.000000000000000 ]  - [ -0.256206320000000,  3.386894210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.622053230000000 ]- # 5 (P)  - [  3.682735786730126,  0.256206321025903,  0.000000000000000 ]  - [  0.256206322749824,  3.386894213269876,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.622053230000000 ]- # 6 (P)  - [  3.238973423269876, -0.000000002318844,  0.000000000000000 ]  - [ -0.000000001456883,  3.830656576730125,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.622053230000000 ]- # 7 (O)  - [ -1.227741600000000, -0.498675970000000, -0.379957310000000 ]  - [ -0.500479430000000, -1.990841220000000, -0.772826520000000 ]  - [ -0.382284150000000, -0.779615970000000, -1.653773020000000 ]- # 8 (O)  - [ -1.367419335637113, -0.581122406450456, -0.479308742912473 ]  - [ -0.579318950083246, -1.851163484362888, -0.715465943367119 ]  - [ -0.484025161351787, -0.720875769807231, -1.653773020000000 ]- # 9 (O)  - [ -1.227741600000000, -0.498675970000000,  0.379957310000000 ]  - [ -0.500479430000000, -1.990841220000000,  0.772826520000000 ]  - [  0.382284150000000,  0.779615970000000, -1.653773020000000 ]- # 10 (O)  - [ -2.232713294362888, -0.079741248976117,  0.859266052912473 ]  - [ -0.081544707566685, -0.985869525637113,  0.057360576632881 ]  - [  0.866309311351787,  0.058740200192769, -1.653773020000000 ]- # 11 (O)  - [ -2.232713294362888,  0.079741248976117,  0.859266052912473 ]  - [  0.081544707566685, -0.985869525637113, -0.057360576632881 ]  - [  0.866309311351787, -0.058740200192769, -1.653773020000000 ]- # 12 (O)  - [ -1.367419335637113,  0.581122406450456, -0.479308742912473 ]  - [  0.579318950083246, -1.851163484362888,  0.715465943367119 ]  - [ -0.484025161351787,  0.720875769807231, -1.653773020000000 ]- # 13 (O)  - [ -1.367419335637113, -0.581122406450456,  0.479308742912473 ]  - [ -0.579318950083246, -1.851163484362888,  0.715465943367119 ]  - [  0.484025161351787,  0.720875769807231, -1.653773020000000 ]- # 14 (O)  - [ -1.367419335637113,  0.581122406450456,  0.479308742912473 ]  - [  0.579318950083246, -1.851163484362888, -0.715465943367119 ]  - [  0.484025161351787, -0.720875769807231, -1.653773020000000 ]- # 15 (O)  - [ -1.227741600000000,  0.498675970000000, -0.379957310000000 ]  - [  0.500479430000000, -1.990841220000000,  0.772826520000000 ]  - [ -0.382284150000000,  0.779615970000000, -1.653773020000000 ]- # 16 (O)  - [ -2.232713294362888,  0.079741248976117, -0.859266052912473 ]  - [  0.081544707566685, -0.985869525637113,  0.057360576632881 ]  - [ -0.866309311351787,  0.058740200192769, -1.653773020000000 ]- # 17 (O)  - [ -2.232713294362888, -0.079741248976117, -0.859266052912473 ]  - [ -0.081544707566685, -0.985869525637113, -0.057360576632881 ]  - [ -0.866309311351787, -0.058740200192769, -1.653773020000000 ]- # 18 (O)  - [ -1.227741600000000,  0.498675970000000,  0.379957310000000 ]  - [  0.500479430000000, -1.990841220000000, -0.772826520000000 ]  - [  0.382284150000000, -0.779615970000000, -1.653773020000000 ]dielectric_constant:  - [  2.272685450000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.272685450000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.293353460000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2944228800000000, -0.0169002100000000,  0.0048593300000000 ]  - [   0.0177027000000000, -0.0010848300000000,  0.0000095100000000 ]  - [  -0.0006721200000000, -0.0059373100000000, -0.0000077700000000 ]  - [   0.0025374300000000,  0.0076706200000000,  0.0000100000000000 ]  - [   0.0049759200000000, -0.0047150200000000, -0.0045534600000000 ]  - [  -0.0061743500000000,  0.0055224700000000,  0.0055136700000000 ]  - 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