# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5650cb71-1758-4184-8cdb-7764fcac3436/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 NaBePO4 / P2_1/c (14) / materials id 6392](https://mdr.nims.go.jp/datasets/55b67d46-8161-4ffb-b0fd-3d3e620e77d4)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.146940570000000,     0.000000000000000,    -0.000851470000000 ] # a  - [     0.000000000000000,     7.817946670000000,     0.000000000000000 ] # b  - [    -8.127006690000000,     0.000000000000000,    14.219718600000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.657920380000000,  0.667671570000000,  0.590675190000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.342079620000000,  0.167671570000000,  0.909324810000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.342079620000000,  0.332328430000000,  0.409324810000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.657920380000000,  0.832328430000000,  0.090675190000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.982259900000000,  0.168310870000000,  0.580530470000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.017740100000000,  0.668310870000000,  0.919469530000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.017740100000000,  0.831689130000000,  0.419469530000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.982259900000000,  0.331689130000000,  0.080530470000000 ]    mass: 9.012182  - symbol: Be # 9    coordinates: [  0.319576100000000,  0.667728300000000,  0.740632890000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.680423900000000,  0.167728300000000,  0.759367110000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.680423900000000,  0.332271700000000,  0.259367110000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.319576100000000,  0.832271700000000,  0.240632890000000 ]    mass: 9.012182  - symbol: O  # 13    coordinates: [  0.615419180000000,  0.471684180000000,  0.609404450000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.384580820000000,  0.971684180000000,  0.890595550000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.384580820000000,  0.528315820000000,  0.390595550000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.615419180000000,  0.028315820000000,  0.109404450000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.897244220000000,  0.974605070000000,  0.563909360000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.102755780000000,  0.474605070000000,  0.936090640000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.102755780000000,  0.025394930000000,  0.436090640000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.897244220000000,  0.525394930000000,  0.063909360000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.275689460000000,  0.471158230000000,  0.700400850000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.724310540000000,  0.971158230000000,  0.799599150000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.724310540000000,  0.528841770000000,  0.299599150000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.275689460000000,  0.028841770000000,  0.200400850000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.607024700000000,  0.162965450000000,  0.647418300000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.392975300000000,  0.662965450000000,  0.852581700000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.392975300000000,  0.837034550000000,  0.352581700000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.607024700000000,  0.337034550000000,  0.147418300000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.806872280000000,  0.666035420000000,  0.551868140000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.193127720000000,  0.166035420000000,  0.948131860000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.193127720000000,  0.333964580000000,  0.448131860000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.806872280000000,  0.833964580000000,  0.051868140000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.208916880000000,  0.163647650000000,  0.652737430000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.791083120000000,  0.663647650000000,  0.847262570000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.791083120000000,  0.836352350000000,  0.347262570000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.208916880000000,  0.336352350000000,  0.152737430000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.455067290000000,  0.754296100000000,  0.515089700000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.544932710000000,  0.254296100000000,  0.984910300000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.544932710000000,  0.245703900000000,  0.484910300000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.455067290000000,  0.745703900000000,  0.015089700000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.071264030000000,  0.751934430000000,  0.522303950000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.928735970000000,  0.251934430000000,  0.977696050000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.928735970000000,  0.248065570000000,  0.477696050000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.071264030000000,  0.748065570000000,  0.022303950000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.468438480000000,  0.748831630000000,  0.712659880000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.531561520000000,  0.248831630000000,  0.787340120000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.531561520000000,  0.251168370000000,  0.287340120000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.468438480000000,  0.751168370000000,  0.212659880000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.873239910000000,  0.276307510000000,  0.624081570000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.126760090000000,  0.776307510000000,  0.875918430000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.126760090000000,  0.723692490000000,  0.375918430000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.873239910000000,  0.223692490000000,  0.124081570000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.119200240000000,  0.768616730000000,  0.686795470000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.880799760000000,  0.268616730000000,  0.813204530000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.880799760000000,  0.231383270000000,  0.313204530000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.119200240000000,  0.731383270000000,  0.186795470000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.751974130000000,  0.765679370000000,  0.690738660000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.248025870000000,  0.265679370000000,  0.809261340000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.248025870000000,  0.234320630000000,  0.309261340000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.751974130000000,  0.734320630000000,  0.190738660000000 ]    mass: 15.999400  - symbol: Na # 61    coordinates: [  0.297233890000000,  0.533383890000000,  0.568626420000000 ]    mass: 22.989769  - symbol: Na # 62    coordinates: [  0.702766110000000,  0.033383890000000,  0.931373580000000 ]    mass: 22.989769  - symbol: Na # 63    coordinates: [  0.702766110000000,  0.466616110000000,  0.431373580000000 ]    mass: 22.989769  - symbol: Na # 64    coordinates: [  0.297233890000000,  0.966616110000000,  0.068626420000000 ]    mass: 22.989769  - symbol: Na # 65    coordinates: [  0.356528540000000,  0.970016960000000,  0.588331040000000 ]    mass: 22.989769  - symbol: Na # 66    coordinates: [  0.643471460000000,  0.470016960000000,  0.911668960000000 ]    mass: 22.989769  - symbol: Na # 67    coordinates: [  0.643471460000000,  0.029983040000000,  0.411668960000000 ]    mass: 22.989769  - symbol: Na # 68    coordinates: [  0.356528540000000,  0.529983040000000,  0.088331040000000 ]    mass: 22.989769  - symbol: Na # 69    coordinates: [  0.002943620000000,  0.502045330000000,  0.749449500000000 ]    mass: 22.989769  - symbol: Na # 70    coordinates: [  0.997056380000000,  0.002045330000000,  0.750550500000000 ]    mass: 22.989769  - symbol: Na # 71    coordinates: [  0.997056380000000,  0.497954670000000,  0.250550500000000 ]    mass: 22.989769  - symbol: Na # 72    coordinates: [  0.002943620000000,  0.997954670000000,  0.249449500000000 ]    mass: 22.989769  - symbol: P  # 73    coordinates: [  0.659785850000000,  0.288483490000000,  0.591318660000000 ]    mass: 30.973762  - symbol: P  # 74    coordinates: [  0.340214150000000,  0.788483490000000,  0.908681340000000 ]    mass: 30.973762  - symbol: P  # 75    coordinates: [  0.340214150000000,  0.711516510000000,  0.408681340000000 ]    mass: 30.973762  - symbol: P  # 76    coordinates: [  0.659785850000000,  0.211516510000000,  0.091318660000000 ]    mass: 30.973762  - symbol: P  # 77    coordinates: [  0.974493160000000,  0.790239360000000,  0.581307710000000 ]    mass: 30.973762  - symbol: P  # 78    coordinates: [  0.025506840000000,  0.290239360000000,  0.918692290000000 ]    mass: 30.973762  - symbol: P  # 79    coordinates: [  0.025506840000000,  0.209760640000000,  0.418692290000000 ]    mass: 30.973762  - symbol: P  # 80    coordinates: [  0.974493160000000,  0.709760640000000,  0.081307710000000 ]    mass: 30.973762  - symbol: P  # 81    coordinates: [  0.317241830000000,  0.285359490000000,  0.737249920000000 ]    mass: 30.973762  - symbol: P  # 82    coordinates: [  0.682758170000000,  0.785359490000000,  0.762750080000000 ]    mass: 30.973762  - symbol: P  # 83    coordinates: [  0.682758170000000,  0.714640510000000,  0.262750080000000 ]    mass: 30.973762  - symbol: P  # 84    coordinates: [  0.317241830000000,  0.214640510000000,  0.237249920000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.122752796339687,     0.000000000000000,     0.070156999947161 ] # a*  - [     0.000000000000000,     0.127910823929936,     0.000000000000000 ] # b*  - [     0.000007350379177,     0.000000000000000,     0.070329080673984 ] # c*unit_cell:  lattice:  - [     8.146940570000000,     0.000000000000000,    -0.000851470000000 ] # a  - [     0.000000000000000,     7.817946670000000,     0.000000000000000 ] # b  - [    -8.127006690000000,     0.000000000000000,    14.219718600000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.657920380000000,  0.667671570000000,  0.590675190000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.342079620000000,  0.167671570000000,  0.909324810000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.342079620000000,  0.332328430000000,  0.409324810000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.657920380000000,  0.832328430000000,  0.090675190000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.982259900000000,  0.168310870000000,  0.580530470000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.017740100000000,  0.668310870000000,  0.919469530000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.017740100000000,  0.831689130000000,  0.419469530000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.982259900000000,  0.331689130000000,  0.080530470000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.319576100000000,  0.667728300000000,  0.740632890000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.680423900000000,  0.167728300000000,  0.759367110000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.680423900000000,  0.332271700000000,  0.259367110000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.319576100000000,  0.832271700000000,  0.240632890000000 ]    mass: 9.012182    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.615419180000000,  0.471684180000000,  0.609404450000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.384580820000000,  0.971684180000000,  0.890595550000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.384580820000000,  0.528315820000000,  0.390595550000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.615419180000000,  0.028315820000000,  0.109404450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.897244220000000,  0.974605070000000,  0.563909360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.102755780000000,  0.474605070000000,  0.936090640000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.102755780000000,  0.025394930000000,  0.436090640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.897244220000000,  0.525394930000000,  0.063909360000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.275689460000000,  0.471158230000000,  0.700400850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.724310540000000,  0.971158230000000,  0.799599150000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.724310540000000,  0.528841770000000,  0.299599150000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.275689460000000,  0.028841770000000,  0.200400850000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.607024700000000,  0.162965450000000,  0.647418300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.392975300000000,  0.662965450000000,  0.852581700000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.392975300000000,  0.837034550000000,  0.352581700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.607024700000000,  0.337034550000000,  0.147418300000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.806872280000000,  0.666035420000000,  0.551868140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.193127720000000,  0.166035420000000,  0.948131860000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.193127720000000,  0.333964580000000,  0.448131860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.806872280000000,  0.833964580000000,  0.051868140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.208916880000000,  0.163647650000000,  0.652737430000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.791083120000000,  0.663647650000000,  0.847262570000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.791083120000000,  0.836352350000000,  0.347262570000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.208916880000000,  0.336352350000000,  0.152737430000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.455067290000000,  0.754296100000000,  0.515089700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.544932710000000,  0.254296100000000,  0.984910300000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.544932710000000,  0.245703900000000,  0.484910300000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.455067290000000,  0.745703900000000,  0.015089700000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.071264030000000,  0.751934430000000,  0.522303950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.928735970000000,  0.251934430000000,  0.977696050000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.928735970000000,  0.248065570000000,  0.477696050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.071264030000000,  0.748065570000000,  0.022303950000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.468438480000000,  0.748831630000000,  0.712659880000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.531561520000000,  0.248831630000000,  0.787340120000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.531561520000000,  0.251168370000000,  0.287340120000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.468438480000000,  0.751168370000000,  0.212659880000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.873239910000000,  0.276307510000000,  0.624081570000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.126760090000000,  0.776307510000000,  0.875918430000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.126760090000000,  0.723692490000000,  0.375918430000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.873239910000000,  0.223692490000000,  0.124081570000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.119200240000000,  0.768616730000000,  0.686795470000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.880799760000000,  0.268616730000000,  0.813204530000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.880799760000000,  0.231383270000000,  0.313204530000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.119200240000000,  0.731383270000000,  0.186795470000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.751974130000000,  0.765679370000000,  0.690738660000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.248025870000000,  0.265679370000000,  0.809261340000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.248025870000000,  0.234320630000000,  0.309261340000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.751974130000000,  0.734320630000000,  0.190738660000000 ]    mass: 15.999400    reduced_to: 60  - symbol: Na # 61    coordinates: [  0.297233890000000,  0.533383890000000,  0.568626420000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.702766110000000,  0.033383890000000,  0.931373580000000 ]    mass: 22.989769    reduced_to: 62  - symbol: Na # 63    coordinates: [  0.702766110000000,  0.466616110000000,  0.431373580000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.297233890000000,  0.966616110000000,  0.068626420000000 ]    mass: 22.989769    reduced_to: 64  - symbol: Na # 65    coordinates: [  0.356528540000000,  0.970016960000000,  0.588331040000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 66    coordinates: [  0.643471460000000,  0.470016960000000,  0.911668960000000 ]    mass: 22.989769    reduced_to: 66  - symbol: Na # 67    coordinates: [  0.643471460000000,  0.029983040000000,  0.411668960000000 ]    mass: 22.989769    reduced_to: 67  - symbol: Na # 68    coordinates: [  0.356528540000000,  0.529983040000000,  0.088331040000000 ]    mass: 22.989769    reduced_to: 68  - symbol: Na # 69    coordinates: [  0.002943620000000,  0.502045330000000,  0.749449500000000 ]    mass: 22.989769    reduced_to: 69  - 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