# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d65c03a0-e571-4f30-9451-75b4fe94e25d/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 ZrBrN / R-3m (166) / materials id 541912](https://mdr.nims.go.jp/datasets/d2d6c3a4-aa93-4468-910b-327f0100eeac) ## 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: - [ 1.812160023333335, 1.046251073333332, 10.040696343333323 ] # a - [ -1.812160016666665, 1.046251073333332, 10.040696343333323 ] # b - [ -0.000000006666665, -2.092502146666667, 10.040696343333323 ] # c points: - symbol: Zr # 1 coordinates: [ 0.876247590000000, 0.876247580000000, 0.876247590000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.123752420000000, 0.123752420000000, 0.123752420000000 ] mass: 91.224000 - symbol: Br # 3 coordinates: [ 0.608063470000000, 0.608063480000001, 0.608063470000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.391936520000000, 0.391936530000000, 0.391936520000000 ] mass: 79.904000 - symbol: N # 5 coordinates: [ 0.804693700000000, 0.804693690000000, 0.804693700000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.195306310000000, 0.195306310000001, 0.195306310000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.275913823548541, 0.159298919728663, 0.033198228682083 ] # a* - [ -0.275913823548541, 0.159298921486774, 0.033198228682083 ] # b* - [ 0.000000000000000, -0.318597841215437, 0.033198228682083 ] # c*unit_cell: lattice: - [ 3.624320040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.812160010000000, 3.138753220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.122089030000001 ] # c points: - symbol: Zr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.209580920000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.123752420000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.542914250000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.457085750000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.876247580000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.790419080000000 ] mass: 91.224000 reduced_to: 2 - symbol: Br # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.274730140000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.058603190000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.608063470000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.391936530000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.941396810000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.725269860000000 ] mass: 79.904000 reduced_to: 8 - symbol: N # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138027030000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195306310000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.471360360000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.528639640000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804693690000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861972970000000 ] mass: 14.006700 reduced_to: 14supercell: lattice: - [ 7.248640080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.624320020000000, 6.277506440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.122089030000001 ] # c points: - symbol: Zr # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.209580920000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.209580920000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.209580920000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.209580920000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.123752420000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.123752420000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.123752420000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.123752420000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.542914250000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.542914250000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.542914250000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.542914250000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.457085750000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.457085750000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.457085750000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.457085750000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.876247580000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.876247580000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.876247580000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.876247580000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.790419080000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.790419080000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.790419080000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.790419080000000 ] mass: 91.224000 reduced_to: 5 - symbol: Br # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.274730140000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.274730140000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.274730140000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.274730140000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.058603190000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.058603190000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.058603190000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.058603190000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.608063470000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.608063470000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.608063470000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.608063470000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.391936530000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.391936530000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.391936530000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.391936530000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.941396810000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.941396810000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.941396810000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.941396810000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.725269860000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.725269860000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.725269860000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.725269860000000 ] mass: 79.904000 reduced_to: 29 - symbol: N # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.138027030000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.138027030000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.138027030000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.138027030000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195306310000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.195306310000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.195306310000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.195306310000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.471360360000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.471360360000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.471360360000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.471360360000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.528639640000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.528639640000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.528639640000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.528639640000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.804693690000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.804693690000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.804693690000000 ] mass: 14.006700 reduced_to: 49 - 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