# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/350db2b7-fc36-40f8-a5d7-203969a8b0f9/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 Li16Ta2N8O / R-3 (148) / materials id 14871](https://mdr.nims.go.jp/datasets/1606d66d-d10c-4986-98c3-0f7563ec0f41) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.964432846666670, 1.711516106666665, 8.409213313333325 ] # a - [ -2.964432853333330, 1.711516106666665, 8.409213313333325 ] # b - [ 0.000000006666670, -3.423032213333335, 8.409213313333325 ] # c points: - symbol: Li # 1 coordinates: [ 0.417257510000000, 0.417257520000000, 0.417257510000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.582742480000000, 0.582742490000001, 0.582742480000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.077655300000000, 0.077655300000000, 0.077655300000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.922344710000000, 0.922344700000001, 0.922344710000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.057718670000000, 0.683029260000000, 0.330341900000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.330341900000000, 0.057718670000000, 0.683029260000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.683029260000000, 0.330341900000000, 0.057718670000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.942281340000000, 0.316970740000001, 0.669658110000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.669658110000000, 0.942281340000001, 0.316970740000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.316970740000000, 0.669658110000001, 0.942281340000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.832496250000000, 0.174034550000000, 0.419182160000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.825965440000000, 0.580817840000000, 0.167503750000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.580817840000000, 0.167503750000000, 0.825965440000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.167503750000000, 0.825965440000000, 0.580817840000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.174034560000000, 0.419182150000000, 0.832496250000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.419182160000000, 0.832496240000000, 0.174034560000000 ] mass: 6.941000 - symbol: N # 17 coordinates: [ 0.911825120000000, 0.225526810000001, 0.536307130000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.326742800000000, 0.326742800000001, 0.326742800000000 ] mass: 14.006700 - 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[ -0.168666326848996, 0.097379548725980, 0.039639062646302 ] # b* - [ -0.000000000000000, -0.194759098108945, 0.039639062646302 ] # c*unit_cell: lattice: - [ 5.928865700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.964432860000000, 5.134548320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.227639940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083924180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249409150000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.077655300000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.255678040000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.034022060000000, 0.693354710000000, 0.023696610000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.306645290000000, 0.340667350000000, 0.023696610000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.659332650000000, 0.965977940000000, 0.023696610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.632644610000000, 0.639978620000000, 0.309636730000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.360021380000000, 0.992665990000000, 0.309636730000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.007334010000000, 0.367355390000000, 0.309636730000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.690591930000000, 0.722722160000000, 0.141904320000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.634536430000000, 0.023925260000000, 0.191429010000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.389388830000000, 0.365463570000000, 0.191429010000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.976074740000000, 0.610611170000000, 0.191429010000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.032130240000000, 0.309408070000000, 0.141904320000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.277277840000000, 0.967869760000000, 0.141904320000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.417257510000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.582742490000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.410988630000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.589011370000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 21 coordinates: [ 0.700688730000000, 0.026688050000000, 0.357029940000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.973311950000000, 0.674000680000000, 0.357029940000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 23 coordinates: [ 0.325999320000000, 0.299311270000000, 0.357029940000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.299311270000000, 0.973311950000000, 0.642970060000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 25 coordinates: [ 0.026688050000000, 0.325999320000000, 0.642970060000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.674000680000000, 0.700688730000000, 0.642970060000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 27 coordinates: [ 0.357258590000000, 0.056055490000000, 0.475237650000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 28 coordinates: [ 0.301203100000000, 0.357258590000000, 0.524762350000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 29 coordinates: [ 0.056055490000000, 0.698796900000000, 0.524762350000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.642741410000000, 0.943944510000000, 0.524762350000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 31 coordinates: [ 0.698796900000000, 0.642741410000000, 0.475237650000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 32 coordinates: [ 0.943944510000000, 0.301203100000000, 0.475237650000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750590850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916075820000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.744321960000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.922344700000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 37 coordinates: [ 0.367355390000000, 0.360021380000000, 0.690363270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.639978620000000, 0.007334010000000, 0.690363270000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 39 coordinates: [ 0.992665990000000, 0.632644610000000, 0.690363270000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 40 coordinates: [ 0.965977940000000, 0.306645290000000, 0.976303390000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 41 coordinates: [ 0.693354710000000, 0.659332650000000, 0.976303390000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.340667350000000, 0.034022060000000, 0.976303390000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 43 coordinates: [ 0.023925260000000, 0.389388830000000, 0.808570990000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 44 coordinates: [ 0.967869760000000, 0.690591930000000, 0.858095680000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 45 coordinates: [ 0.722722160000000, 0.032130240000000, 0.858095680000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.309408070000000, 0.277277840000000, 0.858095680000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 47 coordinates: [ 0.365463570000000, 0.976074740000000, 0.808570990000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 48 coordinates: [ 0.610611170000000, 0.634536430000000, 0.808570990000000 ] mass: 6.941000 reduced_to: 16 - symbol: N # 49 coordinates: [ 0.687272100000000, 0.688245890000000, 0.224553020000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.326742800000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.006590540000000 ] mass: 14.006700 reduced_to: 51 - 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symbol: Ta # 79 coordinates: [ 0.333333330000000, 0.666666670000000, 0.417255300000000 ] mass: 180.947880 reduced_to: 77 - symbol: Ta # 80 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916078030000000 ] mass: 180.947880 reduced_to: 76 - symbol: Ta # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750588640000000 ] mass: 180.947880 reduced_to: 77supercell: lattice: - [ 5.928865700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.964432860000000, 5.134548320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.227639940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083924180000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249409150000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.077655300000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.255678040000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.034022060000000, 0.693354710000000, 0.023696610000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.306645290000000, 0.340667350000000, 0.023696610000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.659332650000000, 0.965977940000000, 0.023696610000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.632644610000000, 0.639978620000000, 0.309636730000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.360021380000000, 0.992665990000000, 0.309636730000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.007334010000000, 0.367355390000000, 0.309636730000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.690591930000000, 0.722722160000000, 0.141904320000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.634536430000000, 0.023925260000000, 0.191429010000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.389388830000000, 0.365463570000000, 0.191429010000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.976074740000000, 0.610611170000000, 0.191429010000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.032130240000000, 0.309408070000000, 0.141904320000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.277277840000000, 0.967869760000000, 0.141904320000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.417257510000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.582742490000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.410988630000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.589011370000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 21 coordinates: [ 0.700688730000000, 0.026688050000000, 0.357029940000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.973311950000000, 0.674000680000000, 0.357029940000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 23 coordinates: [ 0.325999320000000, 0.299311270000000, 0.357029940000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.299311270000000, 0.973311950000000, 0.642970060000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 25 coordinates: [ 0.026688050000000, 0.325999320000000, 0.642970060000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.674000680000000, 0.700688730000000, 0.642970060000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 27 coordinates: [ 0.357258590000000, 0.056055490000000, 0.475237650000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 28 coordinates: [ 0.301203100000000, 0.357258590000000, 0.524762350000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 29 coordinates: [ 0.056055490000000, 0.698796900000000, 0.524762350000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.642741410000000, 0.943944510000000, 0.524762350000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 31 coordinates: [ 0.698796900000000, 0.642741410000000, 0.475237650000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 32 coordinates: [ 0.943944510000000, 0.301203100000000, 0.475237650000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750590850000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916075820000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.744321960000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.922344700000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 37 coordinates: [ 0.367355390000000, 0.360021380000000, 0.690363270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.639978620000000, 0.007334010000000, 0.690363270000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 39 coordinates: [ 0.992665990000000, 0.632644610000000, 0.690363270000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 40 coordinates: [ 0.965977940000000, 0.306645290000000, 0.976303390000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 41 coordinates: [ 0.693354710000000, 0.659332650000000, 0.976303390000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.340667350000000, 0.034022060000000, 0.976303390000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 43 coordinates: [ 0.023925260000000, 0.389388830000000, 0.808570990000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 44 coordinates: [ 0.967869760000000, 0.690591930000000, 0.858095680000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 45 coordinates: [ 0.722722160000000, 0.032130240000000, 0.858095680000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.309408070000000, 0.277277840000000, 0.858095680000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 47 coordinates: [ 0.365463570000000, 0.976074740000000, 0.808570990000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 48 coordinates: [ 0.610611170000000, 0.634536430000000, 0.808570990000000 ] mass: 6.941000 reduced_to: 16 - symbol: N # 49 coordinates: [ 0.687272100000000, 0.688245890000000, 0.224553020000000 ] mass: 14.006700 reduced_to: 49 - 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