# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a157af42-184d-4553-b50c-fc2051f6493f/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 LaTaN2O / C2/m (12) / materials id 550514](https://mdr.nims.go.jp/datasets/774d72ed-bab5-4121-a5ea-e09306178e53) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.927635170000000, -3.987356520000000, -0.011849595000000 ] # a - [ 3.927635170000000, 3.987356520000000, -0.011849595000000 ] # b - [ -3.914659960000000, 0.000000000000000, 4.137561170000000 ] # c points: - symbol: N # 1 coordinates: [ 0.750219930000000, 0.249780070000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.685700760000000, 0.685700760000000, 0.999641440000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.249780070000000, 0.750219930000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.314299240000000, 0.314299240000000, 0.000358560000000 ] mass: 14.006700 - symbol: La # 5 coordinates: [ 0.746372430000000, 0.746372430000000, 0.492626310000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.253627570000000, 0.253627570000000, 0.507373690000000 ] mass: 138.905470 - symbol: Ta # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: O # 9 coordinates: [ 0.185011250000000, 0.814988750000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.814988750000000, 0.185011250000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.127667486258522, -0.125396361597483, 0.120789705847439 ] # a* - [ 0.127667486258522, 0.125396361597483, 0.120789705847439 ] # b* - [ 0.000731255899152, 0.000000000000000, 0.242380130947749 ] # c*unit_cell: lattice: - [ 7.855270340000000, 0.000000000000000, -0.023699190000000 ] # a - [ 0.000000000000000, 7.974713040000000, 0.000000000000000 ] # b - [ -3.914659960000000, 0.000000000000000, 4.137561170000000 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.749780070000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.685700760000000, 0.000000000000000, 0.999641440000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.250219930000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.314299240000000, 0.000000000000000, 0.000358560000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.249780070000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.185700760000000, 0.500000000000000, 0.999641440000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.750219930000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 8 coordinates: [ 0.814299240000000, 0.500000000000000, 0.000358560000000 ] mass: 14.006700 reduced_to: 4 - symbol: La # 9 coordinates: [ 0.746372430000000, 0.000000000000000, 0.492626310000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.253627570000000, 0.000000000000000, 0.507373690000000 ] mass: 138.905470 reduced_to: 10 - symbol: La # 11 coordinates: [ 0.246372430000000, 0.500000000000000, 0.492626310000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.753627570000000, 0.500000000000000, 0.507373690000000 ] mass: 138.905470 reduced_to: 10 - symbol: Ta # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.314988750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.685011250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.814988750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.185011250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 15.710540679999999, 0.000000000000000, -0.047398380000000 ] # a - [ 0.000000000000000, 7.974713040000000, 0.000000000000000 ] # b - [ -7.829319920000000, 0.000000000000000, 8.275122339999999 ] # c points: - symbol: N # 1 coordinates: [ 0.250000000000000, 0.749780070000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.750000000000000, 0.749780070000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.250000000000000, 0.749780070000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.750000000000000, 0.749780070000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.342850380000000, 0.000000000000000, 0.499820720000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.842850380000000, 0.000000000000000, 0.499820720000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.342850380000000, 0.000000000000000, 0.999820720000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.842850380000000, 0.000000000000000, 0.999820720000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.250000000000000, 0.250219930000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.750000000000000, 0.250219930000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.250000000000000, 0.250219930000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.750000000000000, 0.250219930000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.157149620000000, 0.000000000000000, 0.000179280000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.657149620000000, 0.000000000000000, 0.000179280000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.157149620000000, 0.000000000000000, 0.500179280000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.657149620000000, 0.000000000000000, 0.500179280000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.249780070000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.249780070000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.000000000000000, 0.249780070000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.249780070000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.092850380000000, 0.500000000000000, 0.499820720000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 22 coordinates: [ 0.592850380000000, 0.500000000000000, 0.499820720000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 23 coordinates: [ 0.092850380000000, 0.500000000000000, 0.999820720000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 24 coordinates: [ 0.592850380000000, 0.500000000000000, 0.999820720000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.750219930000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 26 coordinates: [ 0.500000000000000, 0.750219930000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 27 coordinates: [ 0.000000000000000, 0.750219930000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 28 coordinates: [ 0.500000000000000, 0.750219930000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 29 coordinates: [ 0.407149620000000, 0.500000000000000, 0.000179280000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 30 coordinates: [ 0.907149620000000, 0.500000000000000, 0.000179280000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 31 coordinates: [ 0.407149620000000, 0.500000000000000, 0.500179280000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 32 coordinates: [ 0.907149620000000, 0.500000000000000, 0.500179280000000 ] mass: 14.006700 reduced_to: 13 - symbol: La # 33 coordinates: [ 0.373186215000000, 0.000000000000000, 0.246313155000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 34 coordinates: [ 0.873186215000000, 0.000000000000000, 0.246313155000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 35 coordinates: [ 0.373186215000000, 0.000000000000000, 0.746313155000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 36 coordinates: [ 0.873186215000000, 0.000000000000000, 0.746313155000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 37 coordinates: [ 0.126813785000000, 0.000000000000000, 0.253686845000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 38 coordinates: [ 0.626813785000000, 0.000000000000000, 0.253686845000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 39 coordinates: [ 0.126813785000000, 0.000000000000000, 0.753686845000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 40 coordinates: [ 0.626813785000000, 0.000000000000000, 0.753686845000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 41 coordinates: [ 0.123186215000000, 0.500000000000000, 0.246313155000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 42 coordinates: [ 0.623186215000000, 0.500000000000000, 0.246313155000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 43 coordinates: [ 0.123186215000000, 0.500000000000000, 0.746313155000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 44 coordinates: [ 0.623186215000000, 0.500000000000000, 0.746313155000000 ] mass: 138.905470 reduced_to: 33 - symbol: La # 45 coordinates: [ 0.376813785000000, 0.500000000000000, 0.253686845000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 46 coordinates: [ 0.876813785000000, 0.500000000000000, 0.253686845000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 47 coordinates: [ 0.376813785000000, 0.500000000000000, 0.753686845000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 48 coordinates: [ 0.876813785000000, 0.500000000000000, 0.753686845000000 ] mass: 138.905470 reduced_to: 37 - symbol: Ta # 49 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 50 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 51 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 52 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 53 coordinates: [ 0.375000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 53 - symbol: Ta # 54 coordinates: [ 0.875000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 53 - symbol: Ta # 55 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 53 - symbol: Ta # 56 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 53 - symbol: Ta # 57 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 58 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 59 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 60 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 49 - symbol: Ta # 61 coordinates: [ 0.125000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 53 - symbol: Ta # 62 coordinates: [ 0.625000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 53 - symbol: Ta # 63 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 53 - symbol: Ta # 64 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.314988750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.314988750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.314988750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.314988750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.685011250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.685011250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.685011250000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.685011250000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.814988750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.814988750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.814988750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.814988750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.185011250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.185011250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.185011250000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.185011250000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (N) - 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[ 4.569636970000000, -0.000000000000000, 0.001912620000000 ] - [ -0.000000000000000, 3.855915080000000, 0.000000000000000 ] - [ 0.016613760000000, 0.000000000000000, 4.389684710000000 ]- # 7 (Ta) - [ 6.811864480000000, 0.205603020000000, 0.018501710000000 ] - [ -1.817456490000000, 12.753499489999999, 0.000391800000000 ] - [ 0.078245570000000, 0.024441970000000, 11.149523710000000 ]- # 8 (Ta) - [ 6.811864480000000, -0.205603020000000, 0.018501710000000 ] - [ 1.817456490000000, 12.753499489999999, -0.000391800000000 ] - [ 0.078245570000000, -0.024441970000000, 11.149523710000000 ]- # 9 (O) - [ -5.407886620000000, 0.000000000000000, 0.004949010000000 ] - [ 0.000000000000000, -2.499800350000000, -0.000000000000000 ] - [ -0.018459160000000, -0.000000000000000, -3.088177650000000 ]- # 10 (O) - [ -5.407886620000000, 0.000000000000000, 0.004949010000000 ] - [ 0.000000000000000, -2.499800350000000, -0.000000000000000 ] - [ -0.018459160000000, -0.000000000000000, -3.088177650000000 ]dielectric_constant: - 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