# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4636d7c7-d33f-4087-b592-a4e35dd67f84/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 Na3ScBr6 / P-31c (163) / materials id 29417](https://mdr.nims.go.jp/datasets/dad355ca-876a-40b2-beae-5da9bb9bd63a) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.256477390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.628238690000000, 6.284293760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.938278759999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.537749220000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.962250780000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.462250780000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.037749220000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Sc # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 44.955912 - symbol: Br # 9 coordinates: [ 0.365270310000000, 0.047573490000000, 0.129263790000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.952426510000000, 0.634729690000000, 0.370736210000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.365270310000000, 0.317696830000000, 0.370736210000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.682303170000000, 0.047573490000000, 0.370736210000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.952426510000000, 0.317696830000000, 0.129263790000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.682303170000000, 0.634729690000000, 0.129263790000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.317696830000000, 0.952426510000000, 0.629263790000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.634729690000000, 0.682303170000000, 0.629263790000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.047573490000000, 0.365270310000000, 0.629263790000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.634729690000000, 0.952426510000000, 0.870736210000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.047573490000000, 0.682303170000000, 0.870736210000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.317696830000000, 0.365270310000000, 0.870736210000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.137807912331964, 0.079563435193545, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.159126870606380, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077290033593309 ] # c*unit_cell: lattice: - [ 7.256477390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.628238690000000, 6.284293760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.938278759999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.537749220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.962250780000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.462250780000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.037749220000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.365270310000000, 0.047573490000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.952426510000000, 0.634729690000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.365270310000000, 0.317696830000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.682303170000000, 0.047573490000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.952426510000000, 0.317696830000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.682303170000000, 0.634729690000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.317696830000000, 0.952426510000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.634729690000000, 0.682303170000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.047573490000000, 0.365270310000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.634729690000000, 0.952426510000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.047573490000000, 0.682303170000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.317696830000000, 0.365270310000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 20supercell: lattice: - [ 14.512954779999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.256477380000000, 12.568587519999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.938278759999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.537749220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.537749220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.537749220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.537749220000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.962250780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.962250780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.962250780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.962250780000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.462250780000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.462250780000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.462250780000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.462250780000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.037749220000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.037749220000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.037749220000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.037749220000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Sc # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.182635155000000, 0.023786745000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.682635155000000, 0.023786745000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.182635155000000, 0.523786745000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.682635155000000, 0.523786745000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.476213255000000, 0.317364845000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.976213255000000, 0.317364845000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.476213255000000, 0.817364845000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.976213255000000, 0.817364845000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.182635155000000, 0.158848415000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.682635155000000, 0.158848415000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.182635155000000, 0.658848415000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.682635155000000, 0.658848415000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.341151585000000, 0.023786745000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.841151585000000, 0.023786745000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.341151585000000, 0.523786745000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.841151585000000, 0.523786745000000, 0.370736210000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.476213255000000, 0.158848415000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.976213255000000, 0.158848415000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.476213255000000, 0.658848415000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.976213255000000, 0.658848415000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.341151585000000, 0.317364845000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.841151585000000, 0.317364845000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.341151585000000, 0.817364845000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.841151585000000, 0.817364845000000, 0.129263790000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.158848415000000, 0.476213255000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.658848415000000, 0.476213255000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.158848415000000, 0.976213255000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.658848415000000, 0.976213255000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.317364845000000, 0.341151585000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.817364845000000, 0.341151585000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.317364845000000, 0.841151585000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.817364845000000, 0.841151585000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.023786745000000, 0.182635155000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.523786745000000, 0.182635155000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.023786745000000, 0.682635155000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.523786745000000, 0.682635155000000, 0.629263790000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.317364845000000, 0.476213255000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.817364845000000, 0.476213255000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.317364845000000, 0.976213255000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.817364845000000, 0.976213255000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.023786745000000, 0.341151585000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.523786745000000, 0.341151585000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.023786745000000, 0.841151585000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.523786745000000, 0.841151585000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.158848415000000, 0.182635155000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.658848415000000, 0.182635155000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.158848415000000, 0.682635155000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.658848415000000, 0.682635155000000, 0.870736210000000 ] mass: 79.904000 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.108590430000000, -0.115900820000000, 0.000000000000000 ] - [ 0.115900820000000, 1.108590430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343417090000000 ]- # 2 (Na) - [ 1.108590430073698, 0.115900819872352, 0.000000000000000 ] - [ -0.115900820127648, 1.108590429926302, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343417090000000 ]- # 3 (Na) - [ 1.108590430000000, -0.115900820000000, 0.000000000000000 ] - [ 0.115900820000000, 1.108590430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343417090000000 ]- # 4 (Na) - [ 1.108590430073698, 0.115900819872352, 0.000000000000000 ] - [ -0.115900820127648, 1.108590429926302, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343417090000000 ]- # 5 (Na) - [ 1.286628690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.286628690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.798932030000000 ]- # 6 (Na) - [ 1.286628690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.286628690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.798932030000000 ]- # 7 (Sc) - [ 3.267262540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.267262540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.533732820000000 ]- # 8 (Sc) - [ 3.267262540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.267262540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.533732820000001 ]- # 9 (Br) - [ -0.937903900000000, -0.323778630000000, -0.123698770000000 ] - [ -0.318491840000000, -1.319120140000000, -0.467391820000000 ] - [ -0.109530940000000, -0.489300010000000, -1.169916500000000 ]- # 10 (Br) - [ -0.945704808956213, -0.322995696406515, -0.342923804615015 ] - [ -0.328282487356284, -1.311319231043787, -0.340822187042703 ] - [ -0.368980769313232, -0.339506581177168, -1.169916500000000 ]- # 11 (Br) - [ -1.501927351552696, 0.007147252124115, 0.466622574615015 ] - [ 0.001860462240942, -0.755096688447303, -0.126569633154136 ] - [ 0.478511708534624, -0.149793428822832, -1.169916500000000 ]- # 12 (Br) - [ -0.937903899484781, 0.323778630000000, -0.123698770000000 ] - [ 0.318491839393383, -1.319120140515219, 0.467391820196838 ] - [ -0.109530939221392, 0.489300010000000, -1.169916500000000 ]- # 13 (Br) - [ -1.501927351564070, -0.007147252124115, 0.466622574615015 ] - [ -0.001860461052534, -0.755096688435930, 0.126569632411614 ] - [ 0.478511708772986, 0.149793428822832, -1.169916500000000 ]- # 14 (Br) - [ -0.945704808442240, 0.322995696406515, -0.342923804615015 ] - [ 0.328282486774493, -1.311319231557760, 0.340822187588386 ] - [ -0.368980768772986, 0.339506581177168, -1.169916500000000 ]- # 15 (Br) - [ -0.937903899484781, 0.323778630000000, -0.123698770000000 ] - [ 0.318491839393383, -1.319120140515219, 0.467391820196838 ] - [ -0.109530939221392, 0.489300010000000, -1.169916500000000 ]- # 16 (Br) - [ -1.501927351552696, 0.007147252124115, 0.466622574615015 ] - 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