# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/115519ab-2d17-4a48-9535-b4695dd13409/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 NaDy3Ti2(SbO7)2 / P2/c (13) / materials id 40478](https://mdr.nims.go.jp/datasets/f41d6635-7fff-47cf-b2f1-5953c377edd3)

## 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/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.229508700000000,     0.000000000000000,    -0.001687770000000 ] # a  - [     0.000000000000000,     7.201738370000000,     0.000000000000000 ] # b  - [    -7.161152830000000,     0.000000000000000,    10.206845860000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.000000000000000,  0.770060410000000,  0.750000000000000 ]    mass: 162.500000  - symbol: Dy # 2    coordinates: [  0.500000000000000,  0.752298250000000,  0.750000000000000 ]    mass: 162.500000  - symbol: Dy # 3    coordinates: [  0.000000000000000,  0.229939590000000,  0.250000000000000 ]    mass: 162.500000  - symbol: Dy # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Dy # 5    coordinates: [  0.500000000000000,  0.247701750000000,  0.250000000000000 ]    mass: 162.500000  - symbol: Dy # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 162.500000  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: O  # 9    coordinates: [  0.634141510000000,  0.737619740000000,  0.632266680000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.056420700000000,  0.951297270000000,  0.366238350000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.676326610000000,  0.729481480000000,  0.175408900000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.634141510000000,  0.262380260000000,  0.132266680000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.668124950000000,  0.958459650000000,  0.370729530000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.077189570000000,  0.448693780000000,  0.878671230000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.331875050000000,  0.958459650000000,  0.129270470000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.056420700000000,  0.048702730000000,  0.866238350000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.078491680000000,  0.251109620000000,  0.079666040000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.676326610000000,  0.270518520000000,  0.675408900000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.921508320000000,  0.748890380000000,  0.920333960000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.673770600000000,  0.458116200000000,  0.877176600000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.943579300000000,  0.951297270000000,  0.133761650000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.668124950000000,  0.041540350000000,  0.870729530000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.331875050000000,  0.041540350000000,  0.629270470000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.077189570000000,  0.551306220000000,  0.378671230000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.326229400000000,  0.458116200000000,  0.622823400000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.078491680000000,  0.748890380000000,  0.579666040000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.323673390000000,  0.270518520000000,  0.824591100000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.365858490000000,  0.737619740000000,  0.867733320000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.921508320000000,  0.251109620000000,  0.420333960000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.943579300000000,  0.048702730000000,  0.633761650000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.922810430000000,  0.448693780000000,  0.621328770000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.673770600000000,  0.541883800000000,  0.377176600000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.326229400000000,  0.541883800000000,  0.122823400000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.365858490000000,  0.262380260000000,  0.367733320000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.323673390000000,  0.729481480000000,  0.324591100000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.922810430000000,  0.551306220000000,  0.121328770000000 ]    mass: 15.999400  - symbol: Sb # 37    coordinates: [  0.500000000000000,  0.745713900000000,  0.250000000000000 ]    mass: 121.760000  - symbol: Sb # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 39    coordinates: [  0.500000000000000,  0.254286100000000,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Ti # 41    coordinates: [  0.000000000000000,  0.737447350000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 43    coordinates: [  0.000000000000000,  0.262552650000000,  0.750000000000000 ]    mass: 47.867000  - symbol: Ti # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.138344645747693,     0.000000000000000,     0.097063007024919 ] # a*  - [     0.000000000000000,     0.138855363611328,     0.000000000000000 ] # b*  - [     0.000022876209356,     0.000000000000000,     0.097989509565433 ] # c*unit_cell:  lattice:  - [     7.229508700000000,     0.000000000000000,    -0.001687770000000 ] # a  - [     0.000000000000000,     7.201738370000000,     0.000000000000000 ] # b  - [    -7.161152830000000,     0.000000000000000,    10.206845860000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.000000000000000,  0.770060410000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.500000000000000,  0.752298250000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.000000000000000,  0.229939590000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 5    coordinates: [  0.500000000000000,  0.247701750000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.634141510000000,  0.737619740000000,  0.632266680000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.056420700000000,  0.951297270000000,  0.366238350000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.676326610000000,  0.729481480000000,  0.175408900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.634141510000000,  0.262380260000000,  0.132266680000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.668124950000000,  0.958459650000000,  0.370729530000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.077189570000000,  0.448693780000000,  0.878671230000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.331875050000000,  0.958459650000000,  0.129270470000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.056420700000000,  0.048702730000000,  0.866238350000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.078491680000000,  0.251109620000000,  0.079666040000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.676326610000000,  0.270518520000000,  0.675408900000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.921508320000000,  0.748890380000000,  0.920333960000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.673770600000000,  0.458116200000000,  0.877176600000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.943579300000000,  0.951297270000000,  0.133761650000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.668124950000000,  0.041540350000000,  0.870729530000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.331875050000000,  0.041540350000000,  0.629270470000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.077189570000000,  0.551306220000000,  0.378671230000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.326229400000000,  0.458116200000000,  0.622823400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.078491680000000,  0.748890380000000,  0.579666040000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.323673390000000,  0.270518520000000,  0.824591100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.365858490000000,  0.737619740000000,  0.867733320000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.921508320000000,  0.251109620000000,  0.420333960000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.943579300000000,  0.048702730000000,  0.633761650000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.922810430000000,  0.448693780000000,  0.621328770000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.673770600000000,  0.541883800000000,  0.377176600000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.326229400000000,  0.541883800000000,  0.122823400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.365858490000000,  0.262380260000000,  0.367733320000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.323673390000000,  0.729481480000000,  0.324591100000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.922810430000000,  0.551306220000000,  0.121328770000000 ]    mass: 15.999400    reduced_to: 36  - symbol: Sb # 37    coordinates: [  0.500000000000000,  0.745713900000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.500000000000000,  0.254286100000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Ti # 41    coordinates: [  0.000000000000000,  0.737447350000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 41  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 42  - symbol: Ti # 43    coordinates: [  0.000000000000000,  0.262552650000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 44supercell:  lattice:  - [     7.229508700000000,     0.000000000000000,    -0.001687770000000 ] # a  - [     0.000000000000000,    14.403476740000000,     0.000000000000000 ] # b  - [    -7.161152830000000,     0.000000000000000,    10.206845860000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.000000000000000,  0.385030205000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.000000000000000,  0.885030205000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 3    coordinates: [  0.500000000000000,  0.376149125000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.500000000000000,  0.876149125000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 5    coordinates: [  0.000000000000000,  0.114969795000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.000000000000000,  0.614969795000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 9    coordinates: [  0.500000000000000,  0.123850875000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 10    coordinates: [  0.500000000000000,  0.623850875000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 11    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Dy # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Na # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 15  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.634141510000000,  0.368809870000000,  0.632266680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.634141510000000,  0.868809870000000,  0.632266680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.056420700000000,  0.475648635000000,  0.366238350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.056420700000000,  0.975648635000000,  0.366238350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.676326610000000,  0.364740740000000,  0.175408900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.676326610000000,  0.864740740000000,  0.175408900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.634141510000000,  0.131190130000000,  0.132266680000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.634141510000000,  0.631190130000000,  0.132266680000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.668124950000000,  0.479229825000000,  0.370729530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.668124950000000,  0.979229825000000,  0.370729530000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.077189570000000,  0.224346890000000,  0.878671230000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.077189570000000,  0.724346890000000,  0.878671230000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.331875050000000,  0.479229825000000,  0.129270470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.331875050000000,  0.979229825000000,  0.129270470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.056420700000000,  0.024351365000000,  0.866238350000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.056420700000000,  0.524351365000000,  0.866238350000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.078491680000000,  0.125554810000000,  0.079666040000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.078491680000000,  0.625554810000000,  0.079666040000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.676326610000000,  0.135259260000000,  0.675408900000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.676326610000000,  0.635259260000000,  0.675408900000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.921508320000000,  0.374445190000000,  0.920333960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.921508320000000,  0.874445190000000,  0.920333960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.673770600000000,  0.229058100000000,  0.877176600000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.673770600000000,  0.729058100000000,  0.877176600000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.943579300000000,  0.475648635000000,  0.133761650000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.943579300000000,  0.975648635000000,  0.133761650000000 ]    mass: 15.999400    reduced_to: 41  - 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