# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fc97bcf-3c04-4479-948b-0ad0a8188205/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 Al2P3(HO3)3 / P6_3/m (176) / materials id 23995](https://mdr.nims.go.jp/datasets/8164c30d-2066-4bc3-afb2-3687ca97cde1)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.884129470000000,     0.000000050000000,     0.000000000000000 ] # a  - [    -3.942064780000000,     6.827856420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.126290960000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.985383580000000,  0.158586710000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.158586710000000,  0.173203130000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.826796870000000,  0.985383580000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.173203130000000,  0.014616420000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.841413290000000,  0.826796870000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.014616420000000,  0.841413290000000,  0.750000000000000 ]    mass: 1.007940  - symbol: O  # 7    coordinates: [  0.619880430000000,  0.482633090000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.482633090000000,  0.862752670000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.137247330000000,  0.619880430000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.862752670000000,  0.380119570000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.442979090000000,  0.277375550000000,  0.929702780000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.277375550000000,  0.834396470000000,  0.429702780000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.165603530000000,  0.442979090000000,  0.429702780000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.834396470000000,  0.557020910000000,  0.929702780000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.722624450000000,  0.165603530000000,  0.929702780000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.557020910000000,  0.722624450000000,  0.429702780000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.557020910000000,  0.722624450000000,  0.070297220000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.722624450000000,  0.165603530000000,  0.570297220000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.834396470000000,  0.557020910000000,  0.570297220000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.165603530000000,  0.442979090000000,  0.070297220000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.277375550000000,  0.834396470000000,  0.070297220000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.442979090000000,  0.277375550000000,  0.570297220000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.380119570000000,  0.517366910000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.517366910000000,  0.137247330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: Al # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.055736340000000 ]    mass: 26.981539  - symbol: Al # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.555736340000000 ]    mass: 26.981539  - symbol: Al # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.944263660000000 ]    mass: 26.981539  - symbol: Al # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.444263660000000 ]    mass: 26.981539  - symbol: P  # 29    coordinates: [  0.310562660000000,  0.950126100000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.360436570000000,  0.310562660000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.049873900000000,  0.360436570000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.950126100000000,  0.639563430000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.689437340000000,  0.049873900000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.639563430000000,  0.689437340000000,  0.250000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.126837084568898,     0.073229425623589,     0.000000000000000 ] # a*  - [    -0.000000000928821,     0.146458849575300,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.140325451993613 ] # c*unit_cell:  lattice:  - [     7.884129470000000,     0.000000050000000,     0.000000000000000 ] # a  - [    -3.942064780000000,     6.827856420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.126290960000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.985383580000000,  0.158586710000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.158586710000000,  0.173203130000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.826796870000000,  0.985383580000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.173203130000000,  0.014616420000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.841413290000000,  0.826796870000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.014616420000000,  0.841413290000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.619880430000000,  0.482633090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.482633090000000,  0.862752670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.137247330000000,  0.619880430000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.862752670000000,  0.380119570000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.442979090000000,  0.277375550000000,  0.929702780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.277375550000000,  0.834396470000000,  0.429702780000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.165603530000000,  0.442979090000000,  0.429702780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.834396470000000,  0.557020910000000,  0.929702780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.722624450000000,  0.165603530000000,  0.929702780000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.557020910000000,  0.722624450000000,  0.429702780000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.557020910000000,  0.722624450000000,  0.070297220000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.722624450000000,  0.165603530000000,  0.570297220000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.834396470000000,  0.557020910000000,  0.570297220000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.165603530000000,  0.442979090000000,  0.070297220000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.277375550000000,  0.834396470000000,  0.070297220000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.442979090000000,  0.277375550000000,  0.570297220000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.380119570000000,  0.517366910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.517366910000000,  0.137247330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Al # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.055736340000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.555736340000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.944263660000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.444263660000000 ]    mass: 26.981539    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.310562660000000,  0.950126100000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.360436570000000,  0.310562660000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.049873900000000,  0.360436570000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.950126100000000,  0.639563430000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.689437340000000,  0.049873900000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.639563430000000,  0.689437340000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 34supercell:  lattice:  - [     7.884129470000000,     0.000000050000000,     0.000000000000000 ] # a  - [    -3.942064780000000,     6.827856420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.252581920000001 ] # c  points:  - symbol: H  # 1    coordinates: [  0.985383580000000,  0.158586710000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.985383580000000,  0.158586710000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.158586710000000,  0.173203130000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.158586710000000,  0.173203130000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.826796870000000,  0.985383580000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.826796870000000,  0.985383580000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.173203130000000,  0.014616420000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.173203130000000,  0.014616420000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.841413290000000,  0.826796870000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.841413290000000,  0.826796870000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.014616420000000,  0.841413290000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.014616420000000,  0.841413290000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.619880430000000,  0.482633090000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.619880430000000,  0.482633090000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.482633090000000,  0.862752670000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.482633090000000,  0.862752670000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.137247330000000,  0.619880430000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.137247330000000,  0.619880430000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.862752670000000,  0.380119570000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.862752670000000,  0.380119570000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.442979090000000,  0.277375550000000,  0.464851390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.442979090000000,  0.277375550000000,  0.964851390000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.277375550000000,  0.834396470000000,  0.214851390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.277375550000000,  0.834396470000000,  0.714851390000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.165603530000000,  0.442979090000000,  0.214851390000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.165603530000000,  0.442979090000000,  0.714851390000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.834396470000000,  0.557020910000000,  0.464851390000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.834396470000000,  0.557020910000000,  0.964851390000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.722624450000000,  0.165603530000000,  0.464851390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.722624450000000,  0.165603530000000,  0.964851390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.557020910000000,  0.722624450000000,  0.214851390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.557020910000000,  0.722624450000000,  0.714851390000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.557020910000000,  0.722624450000000,  0.035148610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.557020910000000,  0.722624450000000,  0.535148610000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.722624450000000,  0.165603530000000,  0.285148610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.722624450000000,  0.165603530000000,  0.785148610000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.834396470000000,  0.557020910000000,  0.285148610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.834396470000000,  0.557020910000000,  0.785148610000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.165603530000000,  0.442979090000000,  0.035148610000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.165603530000000,  0.442979090000000,  0.535148610000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.277375550000000,  0.834396470000000,  0.035148610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.277375550000000,  0.834396470000000,  0.535148610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.442979090000000,  0.277375550000000,  0.285148610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.442979090000000,  0.277375550000000,  0.785148610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.380119570000000,  0.517366910000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.380119570000000,  0.517366910000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.517366910000000,  0.137247330000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.517366910000000,  0.137247330000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Al # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.027868170000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 50    coordinates: [  0.666666670000000,  0.333333330000000,  0.527868170000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.277868170000000 ]    mass: 26.981539    reduced_to: 51  - symbol: Al # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.777868170000000 ]    mass: 26.981539    reduced_to: 51  - symbol: Al # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.472131830000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 54    coordinates: [  0.333333330000000,  0.666666670000000,  0.972131830000000 ]    mass: 26.981539    reduced_to: 53  - symbol: Al # 55    coordinates: [  0.666666670000000,  0.333333330000000,  0.222131830000000 ]    mass: 26.981539    reduced_to: 55  - symbol: Al # 56    coordinates: [  0.666666670000000,  0.333333330000000,  0.722131830000000 ]    mass: 26.981539    reduced_to: 55  - symbol: P  # 57    coordinates: [  0.310562660000000,  0.950126100000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.310562660000000,  0.950126100000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 59    coordinates: [  0.360436570000000,  0.310562660000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 60    coordinates: [  0.360436570000000,  0.310562660000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 61    coordinates: [  0.049873900000000,  0.360436570000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 61  - 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