# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3fd09fd-6e33-4811-8251-8685d83e7339/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 NaAlAs2O7 / P2_1/c (14) / materials id 560921](https://mdr.nims.go.jp/datasets/98d1a76b-8596-405a-bc59-9e7d29563087)

## 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_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.922834740000000,     0.000000000000000,     0.011261240000000 ] # a  - [     0.000000000000000,     8.162278430000001,     0.000000000000000 ] # b  - [    -2.892041960000000,     0.000000000000000,     9.117634750000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.193218720000000,  0.860679490000000,  0.529288630000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.193218720000000,  0.639320510000000,  0.029288630000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.806781280000000,  0.139320510000000,  0.470711370000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.806781280000000,  0.360679490000000,  0.970711370000000 ]    mass: 22.989769  - symbol: Al # 5    coordinates: [  0.720947400000000,  0.725480020000000,  0.506438780000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.279052600000000,  0.274519980000000,  0.493561220000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.279052600000000,  0.225480020000000,  0.993561220000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.720947400000000,  0.774519980000000,  0.006438780000000 ]    mass: 26.981539  - symbol: As # 9    coordinates: [  0.943587440000000,  0.964204180000000,  0.797707860000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.943587440000000,  0.535795820000000,  0.297707860000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.056412560000000,  0.035795820000000,  0.202292140000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.486959640000000,  0.587809730000000,  0.708233430000000 ]    mass: 74.921600  - symbol: As # 13    coordinates: [  0.513040360000000,  0.087809730000000,  0.791766570000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.056412560000000,  0.464204180000000,  0.702292140000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.513040360000000,  0.412190270000000,  0.291766570000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.486959640000000,  0.912190270000000,  0.208233430000000 ]    mass: 74.921600  - symbol: O  # 17    coordinates: [  0.467105730000000,  0.097525390000000,  0.134591400000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.097916980000000,  0.106330110000000,  0.374393340000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.232155520000000,  0.626255390000000,  0.713979050000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.373184690000000,  0.408697510000000,  0.115781780000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.480369140000000,  0.244522080000000,  0.897027350000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.519630860000000,  0.744522080000000,  0.602972650000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.767844480000000,  0.126255390000000,  0.786020950000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.929368030000000,  0.681706950000000,  0.417782550000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.626815310000000,  0.908697510000000,  0.384218220000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.902083020000000,  0.606330110000000,  0.125606660000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.519630860000000,  0.755477920000000,  0.102972650000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.767844480000000,  0.373744610000000,  0.286020950000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.070631970000000,  0.318293050000000,  0.582217450000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.070631970000000,  0.181706950000000,  0.082217450000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.167308770000000,  0.440472110000000,  0.351126670000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.929368030000000,  0.818293050000000,  0.917782550000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.097916980000000,  0.393669890000000,  0.874393340000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.232155520000000,  0.873744610000000,  0.213979050000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.832691230000000,  0.559527890000000,  0.648873330000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.373184690000000,  0.091302490000000,  0.615781780000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.532894270000000,  0.902474610000000,  0.865408600000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.167308770000000,  0.059527890000000,  0.851126670000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.832691230000000,  0.940472110000000,  0.148873330000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.902083020000000,  0.893669890000000,  0.625606660000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.467105730000000,  0.402474610000000,  0.634591400000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.626815310000000,  0.591302490000000,  0.884218220000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.480369140000000,  0.255477920000000,  0.397027350000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.532894270000000,  0.597525390000000,  0.365408600000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.144375004371811,     0.000000000000000,     0.045794614729271 ] # a*  - [     0.000000000000000,     0.122514811100361,     0.000000000000000 ] # b*  - [    -0.000178318348871,     0.000000000000000,     0.109621006243185 ] # c*unit_cell:  lattice:  - [     6.922834740000000,     0.000000000000000,     0.011261240000000 ] # a  - [     0.000000000000000,     8.162278430000001,     0.000000000000000 ] # b  - [    -2.892041960000000,     0.000000000000000,     9.117634750000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.193218720000000,  0.860679490000000,  0.529288630000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.193218720000000,  0.639320510000000,  0.029288630000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.806781280000000,  0.139320510000000,  0.470711370000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.806781280000000,  0.360679490000000,  0.970711370000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.720947400000000,  0.725480020000000,  0.506438780000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.279052600000000,  0.274519980000000,  0.493561220000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.279052600000000,  0.225480020000000,  0.993561220000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.720947400000000,  0.774519980000000,  0.006438780000000 ]    mass: 26.981539    reduced_to: 8  - symbol: As # 9    coordinates: [  0.943587440000000,  0.964204180000000,  0.797707860000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.943587440000000,  0.535795820000000,  0.297707860000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.056412560000000,  0.035795820000000,  0.202292140000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.486959640000000,  0.587809730000000,  0.708233430000000 ]    mass: 74.921600    reduced_to: 12  - symbol: As # 13    coordinates: [  0.513040360000000,  0.087809730000000,  0.791766570000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.056412560000000,  0.464204180000000,  0.702292140000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.513040360000000,  0.412190270000000,  0.291766570000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.486959640000000,  0.912190270000000,  0.208233430000000 ]    mass: 74.921600    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.467105730000000,  0.097525390000000,  0.134591400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.097916980000000,  0.106330110000000,  0.374393340000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.232155520000000,  0.626255390000000,  0.713979050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.373184690000000,  0.408697510000000,  0.115781780000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.480369140000000,  0.244522080000000,  0.897027350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.519630860000000,  0.744522080000000,  0.602972650000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.767844480000000,  0.126255390000000,  0.786020950000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.929368030000000,  0.681706950000000,  0.417782550000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.626815310000000,  0.908697510000000,  0.384218220000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.902083020000000,  0.606330110000000,  0.125606660000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.519630860000000,  0.755477920000000,  0.102972650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.767844480000000,  0.373744610000000,  0.286020950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.070631970000000,  0.318293050000000,  0.582217450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.070631970000000,  0.181706950000000,  0.082217450000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.167308770000000,  0.440472110000000,  0.351126670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.929368030000000,  0.818293050000000,  0.917782550000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.097916980000000,  0.393669890000000,  0.874393340000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.232155520000000,  0.873744610000000,  0.213979050000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.832691230000000,  0.559527890000000,  0.648873330000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.373184690000000,  0.091302490000000,  0.615781780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.532894270000000,  0.902474610000000,  0.865408600000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.167308770000000,  0.059527890000000,  0.851126670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.832691230000000,  0.940472110000000,  0.148873330000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.902083020000000,  0.893669890000000,  0.625606660000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.467105730000000,  0.402474610000000,  0.634591400000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.626815310000000,  0.591302490000000,  0.884218220000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.480369140000000,  0.255477920000000,  0.397027350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.532894270000000,  0.597525390000000,  0.365408600000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    13.845669480000000,     0.000000000000000,     0.022522480000000 ] # a  - [     0.000000000000000,     8.162278430000001,     0.000000000000000 ] # b  - [    -2.892041960000000,     0.000000000000000,     9.117634750000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.096609360000000,  0.860679490000000,  0.529288630000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.596609360000000,  0.860679490000000,  0.529288630000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.096609360000000,  0.639320510000000,  0.029288630000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.596609360000000,  0.639320510000000,  0.029288630000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.403390640000000,  0.139320510000000,  0.470711370000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.903390640000000,  0.139320510000000,  0.470711370000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.403390640000000,  0.360679490000000,  0.970711370000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.903390640000000,  0.360679490000000,  0.970711370000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Al # 9    coordinates: [  0.360473700000000,  0.725480020000000,  0.506438780000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.860473700000000,  0.725480020000000,  0.506438780000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.139526300000000,  0.274519980000000,  0.493561220000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.639526300000000,  0.274519980000000,  0.493561220000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 13    coordinates: [  0.139526300000000,  0.225480020000000,  0.993561220000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.639526300000000,  0.225480020000000,  0.993561220000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 15    coordinates: [  0.360473700000000,  0.774519980000000,  0.006438780000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.860473700000000,  0.774519980000000,  0.006438780000000 ]    mass: 26.981539    reduced_to: 15  - symbol: As # 17    coordinates: [  0.471793720000000,  0.964204180000000,  0.797707860000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.971793720000000,  0.964204180000000,  0.797707860000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 19    coordinates: [  0.471793720000000,  0.535795820000000,  0.297707860000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.971793720000000,  0.535795820000000,  0.297707860000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 21    coordinates: [  0.028206280000000,  0.035795820000000,  0.202292140000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.528206280000000,  0.035795820000000,  0.202292140000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 23    coordinates: [  0.243479820000000,  0.587809730000000,  0.708233430000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.743479820000000,  0.587809730000000,  0.708233430000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 25    coordinates: [  0.256520180000000,  0.087809730000000,  0.791766570000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.756520180000000,  0.087809730000000,  0.791766570000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.028206280000000,  0.464204180000000,  0.702292140000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.528206280000000,  0.464204180000000,  0.702292140000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 29    coordinates: [  0.256520180000000,  0.412190270000000,  0.291766570000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.756520180000000,  0.412190270000000,  0.291766570000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 31    coordinates: [  0.243479820000000,  0.912190270000000,  0.208233430000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.743479820000000,  0.912190270000000,  0.208233430000000 ]    mass: 74.921600    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.233552865000000,  0.097525390000000,  0.134591400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.733552865000000,  0.097525390000000,  0.134591400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.048958490000000,  0.106330110000000,  0.374393340000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.548958490000000,  0.106330110000000,  0.374393340000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.116077760000000,  0.626255390000000,  0.713979050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.616077760000000,  0.626255390000000,  0.713979050000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.186592345000000,  0.408697510000000,  0.115781780000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.686592345000000,  0.408697510000000,  0.115781780000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.240184570000000,  0.244522080000000,  0.897027350000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.740184570000000,  0.244522080000000,  0.897027350000000 ]    mass: 15.999400    reduced_to: 41  - 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