# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27ee165e-2a15-48e9-be78-93a504a71608/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 Ba2NdNbO6 / C2/m (12) / materials id 6167](https://mdr.nims.go.jp/datasets/75056602-2663-4540-8833-f05b2fb8b63b) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ba # 9 coordinates: [ 0.248347710000000, 0.248347710000000, 0.742061930000000 ] mass: 137.327000 - symbol: Nd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.095686799862022, -0.165334066922793, 0.067474549278822 ] # a* - [ 0.095686799862022, 0.165334066922793, 0.067474549278822 ] # b* - [ 0.000175064798655, 0.000000000000000, 0.200228074680925 ] # c*unit_cell: lattice: - [ 10.457209590000000, 0.000000000000000, -0.009143020000000 ] # a - [ 0.000000000000000, 6.048360260000000, 0.000000000000000 ] # b - [ -3.523958890000000, 0.000000000000000, 4.997385720000000 ] # c points: - symbol: O # 1 coordinates: [ 0.962859590000000, 0.734312860000000, 0.692437670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.037140410000000, 0.734312860000000, 0.307562330000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.537140410000000, 0.765687140000000, 0.307562330000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Nb # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 54 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 55 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 56 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 49 - symbol: Ba # 57 coordinates: [ 0.251652290000000, 0.250000000000000, 0.128969035000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.251652290000000, 0.750000000000000, 0.128969035000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 59 coordinates: [ 0.251652290000000, 0.250000000000000, 0.628969035000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 60 coordinates: [ 0.251652290000000, 0.750000000000000, 0.628969035000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 61 coordinates: [ 0.248347710000000, 0.000000000000000, 0.371030965000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.248347710000000, 0.500000000000000, 0.371030965000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.248347710000000, 0.000000000000000, 0.871030965000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 64 coordinates: [ 0.248347710000000, 0.500000000000000, 0.871030965000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.751652290000000, 0.000000000000000, 0.128969035000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 66 coordinates: [ 0.751652290000000, 0.500000000000000, 0.128969035000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 67 coordinates: [ 0.751652290000000, 0.000000000000000, 0.628969035000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 68 coordinates: [ 0.751652290000000, 0.500000000000000, 0.628969035000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 69 coordinates: [ 0.748347710000000, 0.250000000000000, 0.371030965000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 70 coordinates: [ 0.748347710000000, 0.750000000000000, 0.371030965000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 71 coordinates: [ 0.748347710000000, 0.250000000000000, 0.871030965000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 72 coordinates: [ 0.748347710000000, 0.750000000000000, 0.871030965000000 ] mass: 137.327000 reduced_to: 61 - symbol: Nd # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 74 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 77 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 78 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 79 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 73born_effective_charge:- # 1 (O) - [ -2.579492000000000, 0.985508720000000, 0.798134300000000 ] - [ 0.965547440000000, -3.445643070000000, -1.126306700000000 ] - [ 0.717589520000000, -1.074736120000000, -2.782091150000000 ]- # 2 (O) - [ -2.579492000000000, -0.985508720000000, 0.798134300000000 ] - [ -0.965547440000001, -3.445643070000000, 1.126306700000000 ] - [ 0.717589520000000, 1.074736120000000, -2.782091150000000 ]- # 3 (O) - [ -2.579492000000000, 0.985508720000000, 0.798134300000000 ] - [ 0.965547440000001, -3.445643070000000, -1.126306700000000 ] - [ 0.717589520000000, -1.074736120000000, -2.782091150000000 ]- # 4 (O) - [ -2.579492000000000, -0.985508720000000, 0.798134300000000 ] - [ -0.965547440000001, -3.445643070000000, 1.126306700000000 ] - [ 0.717589520000000, 1.074736120000000, -2.782091150000000 ]- # 5 (O) - [ -3.634755310000001, -0.000000000000000, -1.367166810000000 ] - [ -0.000000000000000, -1.822186990000000, -0.000000000000000 ] - [ -1.452932700000000, -0.000000000000000, -3.343040810000001 ]- # 6 (O) - [ -3.634755310000001, -0.000000000000000, -1.367166810000000 ] - [ -0.000000000000000, -1.822186990000000, -0.000000000000000 ] - [ -1.452932700000001, -0.000000000000000, -3.343040810000001 ]- # 7 (Nb) - [ 7.259622010000001, 0.000000000000000, 0.107809090000000 ] - [ 0.000000000000000, 7.106925820000000, 0.000000000000000 ] - [ -0.071799380000000, -0.000000000000000, 7.066387370000001 ]- # 8 (Ba) - [ 2.656863900000000, -0.000000000000000, -0.062504670000000 ] - [ -0.000000000000000, 2.681566000000000, -0.000000000000000 ] - [ -0.145042420000000, -0.000000000000000, 2.741352640000000 ]- # 9 (Ba) - [ 2.656863900000000, -0.000000000000000, -0.062504670000000 ] - [ -0.000000000000000, 2.681566000000000, -0.000000000000000 ] - [ -0.145042420000000, -0.000000000000000, 2.741352640000000 ]- # 10 (Nd) - [ 5.014128780000000, 0.000000000000000, -0.441003320000000 ] - 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