# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb9848a5-2a44-4f0c-8e7b-9b43f9616bc5/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 Nb(SeBr)2 / C2/m (12) / materials id 569623](https://mdr.nims.go.jp/datasets/b9cc593a-d918-4037-a1d3-2216c8b108eb) ## 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: - [ 3.291387830000000, -5.826039815000000, 0.034885200000000 ] # a - [ 3.291387830000000, 5.826039815000000, 0.034885200000000 ] # b - [ -2.503739630000000, 0.000000000000000, 6.701142630000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.873399280000000, 0.126600720000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 2 coordinates: [ 0.126600720000000, 0.873399280000000, 0.000000000000000 ] mass: 92.906380 - symbol: Se # 3 coordinates: [ 0.132140730000000, 0.132140730000000, 0.323497510000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.348256870000000, 0.348256870000000, 0.129884680000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.651743130000000, 0.651743130000000, 0.870115320000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.867859270000000, 0.867859270000000, 0.676502490000000 ] mass: 78.960000 - symbol: Br # 7 coordinates: [ 0.436354650000000, 0.019225870000000, 0.773480050000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.563645350000000, 0.980774130000000, 0.226519950000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.019225870000000, 0.436354650000000, 0.773480050000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.980774130000000, 0.563645350000000, 0.226519950000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.151312395467676, -0.085821589943940, 0.056534663110529 ] # a* - [ 0.151312395467676, 0.085821589943940, 0.056534663110529 ] # b* - [ -0.001575421825746, 0.000000000000000, 0.148639658777254 ] # c*unit_cell: lattice: - [ 6.582775660000000, 0.000000000000000, 0.069770400000000 ] # a - [ 0.000000000000000, 11.652079629999999, 0.000000000000000 ] # b - [ -2.503739630000000, 0.000000000000000, 6.701142630000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.000000000000000, 0.126600720000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.500000000000000, 0.373399280000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 2 - symbol: Nb # 3 coordinates: [ 0.500000000000000, 0.626600720000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.873399280000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.132140730000000, 0.000000000000000, 0.323497510000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.348256870000000, 0.000000000000000, 0.129884680000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.651743130000000, 0.000000000000000, 0.870115320000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.867859270000000, 0.000000000000000, 0.676502490000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.632140730000000, 0.500000000000000, 0.323497510000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.848256870000000, 0.500000000000000, 0.129884680000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.151743130000000, 0.500000000000000, 0.870115320000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.367859270000000, 0.500000000000000, 0.676502490000000 ] mass: 78.960000 reduced_to: 8 - symbol: Br # 13 coordinates: [ 0.727790260000000, 0.291435610000000, 0.773480050000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.772209740000000, 0.208564390000000, 0.226519950000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.227790260000000, 0.208564390000000, 0.773480050000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.272209740000000, 0.291435610000000, 0.226519950000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.227790260000000, 0.791435610000000, 0.773480050000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 18 coordinates: [ 0.272209740000000, 0.708564390000000, 0.226519950000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 19 coordinates: [ 0.727790260000000, 0.708564390000000, 0.773480050000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 20 coordinates: [ 0.772209740000000, 0.791435610000000, 0.226519950000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 13.165551320000001, 0.000000000000000, 0.139540800000000 ] # a - [ 0.000000000000000, 11.652079629999999, 0.000000000000000 ] # b - [ -5.007479260000000, 0.000000000000000, 13.402285259999999 ] # c points: - symbol: Nb # 1 coordinates: [ 0.000000000000000, 0.126600720000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.500000000000000, 0.126600720000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 3 coordinates: [ 0.000000000000000, 0.126600720000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 4 coordinates: [ 0.500000000000000, 0.126600720000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 5 coordinates: [ 0.250000000000000, 0.373399280000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.750000000000000, 0.373399280000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 7 coordinates: [ 0.250000000000000, 0.373399280000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 8 coordinates: [ 0.750000000000000, 0.373399280000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 9 coordinates: [ 0.250000000000000, 0.626600720000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 10 coordinates: [ 0.750000000000000, 0.626600720000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 11 coordinates: [ 0.250000000000000, 0.626600720000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 12 coordinates: [ 0.750000000000000, 0.626600720000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 13 coordinates: [ 0.000000000000000, 0.873399280000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 14 coordinates: [ 0.500000000000000, 0.873399280000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 15 coordinates: [ 0.000000000000000, 0.873399280000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 16 coordinates: [ 0.500000000000000, 0.873399280000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Se # 17 coordinates: [ 0.066070365000000, 0.000000000000000, 0.161748755000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.566070365000000, 0.000000000000000, 0.161748755000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.066070365000000, 0.000000000000000, 0.661748755000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.566070365000000, 0.000000000000000, 0.661748755000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.174128435000000, 0.000000000000000, 0.064942340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.674128435000000, 0.000000000000000, 0.064942340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.174128435000000, 0.000000000000000, 0.564942340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.674128435000000, 0.000000000000000, 0.564942340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.325871565000000, 0.000000000000000, 0.435057660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.825871565000000, 0.000000000000000, 0.435057660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.325871565000000, 0.000000000000000, 0.935057660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.825871565000000, 0.000000000000000, 0.935057660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.433929635000000, 0.000000000000000, 0.338251245000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.933929635000000, 0.000000000000000, 0.338251245000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.433929635000000, 0.000000000000000, 0.838251245000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.933929635000000, 0.000000000000000, 0.838251245000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.316070365000000, 0.500000000000000, 0.161748755000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 34 coordinates: [ 0.816070365000000, 0.500000000000000, 0.161748755000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 35 coordinates: [ 0.316070365000000, 0.500000000000000, 0.661748755000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 36 coordinates: [ 0.816070365000000, 0.500000000000000, 0.661748755000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 37 coordinates: [ 0.424128435000000, 0.500000000000000, 0.064942340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 38 coordinates: [ 0.924128435000000, 0.500000000000000, 0.064942340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 39 coordinates: [ 0.424128435000000, 0.500000000000000, 0.564942340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 40 coordinates: [ 0.924128435000000, 0.500000000000000, 0.564942340000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 41 coordinates: [ 0.075871565000000, 0.500000000000000, 0.435057660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.575871565000000, 0.500000000000000, 0.435057660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 43 coordinates: [ 0.075871565000000, 0.500000000000000, 0.935057660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 44 coordinates: [ 0.575871565000000, 0.500000000000000, 0.935057660000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 45 coordinates: [ 0.183929635000000, 0.500000000000000, 0.338251245000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.683929635000000, 0.500000000000000, 0.338251245000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 47 coordinates: [ 0.183929635000000, 0.500000000000000, 0.838251245000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 48 coordinates: [ 0.683929635000000, 0.500000000000000, 0.838251245000000 ] mass: 78.960000 reduced_to: 29 - symbol: Br # 49 coordinates: [ 0.363895130000000, 0.291435610000000, 0.386740025000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.863895130000000, 0.291435610000000, 0.386740025000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.363895130000000, 0.291435610000000, 0.886740025000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.863895130000000, 0.291435610000000, 0.886740025000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.386104870000000, 0.208564390000000, 0.113259975000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.886104870000000, 0.208564390000000, 0.113259975000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.386104870000000, 0.208564390000000, 0.613259975000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.886104870000000, 0.208564390000000, 0.613259975000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.113895130000000, 0.208564390000000, 0.386740025000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.613895130000000, 0.208564390000000, 0.386740025000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.113895130000000, 0.208564390000000, 0.886740025000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.613895130000000, 0.208564390000000, 0.886740025000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.136104870000000, 0.291435610000000, 0.113259975000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.636104870000000, 0.291435610000000, 0.113259975000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.136104870000000, 0.291435610000000, 0.613259975000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.636104870000000, 0.291435610000000, 0.613259975000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.113895130000000, 0.791435610000000, 0.386740025000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 66 coordinates: [ 0.613895130000000, 0.791435610000000, 0.386740025000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 67 coordinates: [ 0.113895130000000, 0.791435610000000, 0.886740025000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 68 coordinates: [ 0.613895130000000, 0.791435610000000, 0.886740025000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 69 coordinates: [ 0.136104870000000, 0.708564390000000, 0.113259975000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 70 coordinates: [ 0.636104870000000, 0.708564390000000, 0.113259975000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 71 coordinates: [ 0.136104870000000, 0.708564390000000, 0.613259975000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 72 coordinates: [ 0.636104870000000, 0.708564390000000, 0.613259975000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 73 coordinates: [ 0.363895130000000, 0.708564390000000, 0.386740025000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 74 coordinates: [ 0.863895130000000, 0.708564390000000, 0.386740025000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 75 coordinates: [ 0.363895130000000, 0.708564390000000, 0.886740025000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 76 coordinates: [ 0.863895130000000, 0.708564390000000, 0.886740025000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 77 coordinates: [ 0.386104870000000, 0.791435610000000, 0.113259975000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 78 coordinates: [ 0.886104870000000, 0.791435610000000, 0.113259975000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 79 coordinates: [ 0.386104870000000, 0.791435610000000, 0.613259975000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 80 coordinates: [ 0.886104870000000, 0.791435610000000, 0.613259975000000 ] mass: 79.904000 reduced_to: 61born_effective_charge:- # 1 (Nb) - [ 2.424925830000000, 0.000000000000000, 0.023159070000000 ] - [ 0.000000000000000, 1.759823910000000, 0.000000000000000 ] - [ 0.046339430000000, -0.000000000000000, 0.688389140000000 ]- # 2 (Nb) - [ 2.424925830000000, 0.000000000000000, 0.023159070000000 ] - [ 0.000000000000000, 1.759823910000000, 0.000000000000000 ] - [ 0.046339430000000, -0.000000000000000, 0.688389140000000 ]- # 3 (Se) - [ 0.026758210000000, -0.000000000000000, -0.153309370000000 ] - [ -0.000000000000000, 0.095602540000000, -0.000000000000000 ] - [ 0.263861860000000, 0.000000000000000, -0.012328020000000 ]- # 4 (Se) - [ -0.027046400000000, -0.000000000000000, 0.034813570000000 ] - [ -0.000000000000000, 0.424855610000000, 0.000000000000000 ] - [ -0.483856730000000, -0.000000000000000, 0.105035730000000 ]- # 5 (Se) - [ -0.027046400000000, -0.000000000000000, 0.034813570000000 ] - [ -0.000000000000000, 0.424855610000000, 0.000000000000000 ] - [ -0.483856730000000, -0.000000000000000, 0.105035730000000 ]- # 6 (Se) - [ 0.026758210000000, -0.000000000000000, -0.153309370000000 ] - [ -0.000000000000000, 0.095602540000000, -0.000000000000000 ] - [ 0.263861860000000, 0.000000000000000, -0.012328020000000 ]- # 7 (Br) - [ -1.212318820000000, 0.778532540000000, 0.047668360000000 ] - [ 0.554828420000000, -1.140141030000000, 0.292527200000000 ] - [ 0.086827710000000, 0.087600390000000, -0.390548420000000 ]- # 8 (Br) - [ -1.212318820000000, 0.778532540000001, 0.047668360000000 ] - [ 0.554828420000000, -1.140141030000000, 0.292527200000000 ] - [ 0.086827710000000, 0.087600390000000, -0.390548420000000 ]- # 9 (Br) - [ -1.212318820000000, -0.778532540000001, 0.047668360000000 ] - [ -0.554828420000000, -1.140141030000000, -0.292527200000000 ] - [ 0.086827710000000, -0.087600390000000, -0.390548420000000 ]- # 10 (Br) - [ -1.212318820000000, -0.778532540000001, 0.047668360000000 ] - [ -0.554828420000000, -1.140141030000000, -0.292527200000000 ] - [ 0.086827710000000, -0.087600390000000, -0.390548420000000 ]dielectric_constant: - [ 7.970619630000000, 0.000000000000000, -0.404018330000000 ] - [ 0.000000000000000, 8.198608380000000, 0.000000000000000 ] - [ -0.404017280000000, 0.000000000000000, 5.164058260000000 ]displacements:- atom: 1 displacement: [ 0.0099994383603863, 0.0000000000000000, 0.0001059833799926 ] forces: - [ -0.1701709300000000, -0.0031321100000000, -0.0274410300000000 ] - [ 0.0019563000000000, -0.0034897300000000, -0.0002644300000000 ] - [ -0.0001086100000000, -0.0034838000000000, -0.0003937000000000 ] - [ 0.0002733700000000, -0.0034921900000000, 0.0001555500000000 ] - [ 0.0067841100000000, 0.0064373900000000, 0.0011421700000000 ] - [ 0.0067506900000000, 0.0005566100000000, 0.0010985700000000 ] - [ 0.0001130800000000, 0.0033510600000000, 0.0000228200000000 ] - [ 0.0001065900000000, 0.0036545100000000, 0.0000237800000000 ] - [ 0.0001609500000000, -0.0032778500000000, -0.0000820000000000 ] - [ 0.0001544300000000, -0.0037239000000000, -0.0000908500000000 ] - [ 0.0001728500000000, -0.0034467700000000, 0.0000295400000000 ] - [ 0.0001763100000000, -0.0035558700000000, 0.0000295700000000 ] - 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