# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f4bca84-7843-4f99-9fc2-d19c0f5ca11c/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 Al4C3 / R-3m (166) / materials id 1591](https://mdr.nims.go.jp/datasets/476a167f-09d6-4154-95b2-61e7296f901c) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.669376633333335, 0.963815049999999, 8.328000543333324 ] # a - [ -1.669376636666665, 0.963815049999999, 8.328000543333324 ] # b - [ 0.000000003333335, -1.927630100000001, 8.328000543333324 ] # c points: - symbol: C # 1 coordinates: [ 0.783356020000000, 0.783356010000000, 0.783356020000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.216643990000000, 0.216643990000001, 0.216643990000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: Al # 4 coordinates: [ 0.870049950000000, 0.870049940000000, 0.870049950000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.129950060000000, 0.129950060000000, 0.129950060000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.706512440000000, 0.706512430000000, 0.706512440000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.293487560000000, 0.293487560000001, 0.293487560000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.299512997556720, 0.172923910210631, 0.040025613783151 ] # a* - [ -0.299512997556720, 0.172923909174772, 0.040025613783151 ] # b* - [ 0.000000000000000, -0.345847819385403, 0.040025613783151 ] # c*unit_cell: lattice: - [ 3.338753270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.669376640000000, 2.891445150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.984001630000002 ] # c points: - symbol: C # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.116689350000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216643990000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.450022680000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549977320000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.783356010000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.883310650000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 3 - symbol: Al # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.203383280000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.129950060000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.039845770000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.293487560000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.536716610000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.463283390000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.373179100000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.626820900000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.870049940000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.796616720000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.706512440000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.960154230000000 ] mass: 26.981539 reduced_to: 13supercell: lattice: - [ 6.677506540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.338753280000000, 5.782890300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.984001630000002 ] # c points: - symbol: C # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.116689350000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.116689350000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.116689350000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.116689350000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216643990000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.216643990000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.216643990000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.216643990000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.450022680000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.450022680000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.450022680000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.450022680000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.549977320000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.549977320000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.549977320000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.549977320000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.783356010000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.783356010000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.783356010000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.783356010000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.883310650000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.883310650000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.883310650000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.883310650000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 9 - symbol: Al # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.203383280000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.203383280000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.203383280000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.203383280000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.129950060000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.129950060000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.129950060000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.129950060000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.039845770000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.039845770000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.039845770000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.039845770000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.293487560000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.293487560000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.293487560000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.293487560000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.536716610000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.536716610000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.536716610000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.536716610000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.463283390000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.463283390000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.463283390000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.463283390000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.373179100000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.373179100000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.373179100000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.373179100000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.626820900000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.626820900000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.626820900000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.626820900000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.870049940000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.870049940000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.870049940000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.870049940000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.796616720000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.796616720000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.796616720000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.796616720000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.706512440000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.706512440000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.706512440000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.706512440000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.960154230000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.960154230000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.960154230000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.960154230000000 ] mass: 26.981539 reduced_to: 49born_effective_charge:- # 1 (C) - [ -2.822383750000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.822383750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.683661530000000 ]- # 2 (C) - [ -2.822383750000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.822383750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.683661530000000 ]- # 3 (C) - [ -4.023471660000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -4.023471660000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -3.285462630000000 ]- # 4 (Al) - [ 2.284220040000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.284220040000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.518438330000000 ]- # 5 (Al) - [ 2.284220040000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.284220040000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.518438330000000 ]- # 6 (Al) - [ 2.549899540000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.549899540000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.807954510000000 ]- # 7 (Al) - [ 2.549899540000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.549899540000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.807954510000000 ]dielectric_constant: - [ 7.914797330000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.914797330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.077726480000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2018002000000000, 0.0026416100000000, 0.0007847300000000 ] - [ 0.0247981900000000, 0.0000026300000000, 0.0017991100000000 ] - [ 0.0036434900000000, -0.0122140600000000, 0.0013410600000000 ] - [ 0.0036394200000000, 0.0122148900000000, 0.0022443400000000 ] - [ 0.0021725500000000, 0.0027912000000000, -0.0090547300000000 ] - [ 0.0021830500000000, -0.0028238600000000, 0.0054761700000000 ] - [ 0.0001126000000000, 0.0000011900000000, -0.0018012500000000 ] - [ -0.0026853500000000, -0.0000076400000000, -0.0018301700000000 ] - [ 0.0020273800000000, 0.0019969300000000, 0.0035152300000000 ] - [ 0.0020360300000000, -0.0020166600000000, -0.0035510100000000 ] - [ 0.0000267600000000, 0.0000004900000000, 0.0000033300000000 ] - [ -0.0014439200000000, -0.0000050600000000, 0.0000101600000000 ] - [ 0.0000169300000000, -0.0000639000000000, 0.0020616800000000 ] - [ 0.0000148000000000, 0.0000647700000000, 0.0015372500000000 ] - [ -0.0000951300000000, 0.0000000100000000, 0.0017993100000000 ] - [ 0.0000663600000000, -0.0000014100000000, 0.0017988700000000 ] - [ 0.0000660600000000, -0.0000006800000000, -0.0017971800000000 ] - 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