# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d92dd0de-6b1a-4a64-b82d-cbec0be8002e/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 AlH3 / R-3c (167) / materials id 23933](https://mdr.nims.go.jp/datasets/43b882fa-352d-4c91-97f3-6253f1e922fc) ## 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-3c" number: 167 Hall_symbol: "-R 3 2\"c"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: - [ 2.126754800000002, 1.227882453333332, 3.893985296666662 ] # a - [ -2.126754799999998, 1.227882453333332, 3.893985296666662 ] # b - [ 0.000000000000002, -2.455764906666668, 3.893985296666662 ] # c points: - symbol: H # 1 coordinates: [ 0.750000000000000, 0.084058680000000, 0.415941310000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.084058680000000, 0.415941310000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.584058690000000, 0.250000000000001, 0.915941310000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.915941310000000, 0.584058690000001, 0.250000000000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.250000000000000, 0.915941310000001, 0.584058690000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.415941310000000, 0.750000000000000, 0.084058680000000 ] mass: 1.007940 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.235099974853707, 0.135735034094034, 0.085602103741551 ] # a* - [ -0.235099974853707, 0.135735034094034, 0.085602103741551 ] # b* - [ 0.000000000000000, -0.271470068188069, 0.085602103741551 ] # c*unit_cell: lattice: - [ 4.253509600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.126754800000000, 3.683647360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.681955889999999 ] # c points: - symbol: H # 1 coordinates: [ 0.666666670000000, 0.667392020000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.000725350000000, 0.333333330000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.334058690000000, 0.334058690000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.665941310000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.665941310000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.332607980000000, 0.999274650000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.333333330000000, 0.000725350000000, 0.416666670000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.667392020000000, 0.666666670000000, 0.416666670000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.000725350000000, 0.667392020000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.332607980000000, 0.333333330000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.666666670000000, 0.999274650000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.999274650000000, 0.332607980000000, 0.416666670000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.000000000000000, 0.334058690000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.334058690000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.667392020000000, 0.000725350000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.999274650000000, 0.666666670000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.333333330000000, 0.332607980000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.665941310000000, 0.665941310000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: Al # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 20supercell: lattice: - [ 8.507019200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.253509600000000, 7.367294720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.681955889999999 ] # c points: - symbol: H # 1 coordinates: [ 0.333333335000000, 0.333696010000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.833333335000000, 0.333696010000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.333333335000000, 0.833696010000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.833333335000000, 0.833696010000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.000362675000000, 0.166666665000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500362675000000, 0.166666665000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.000362675000000, 0.666666665000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.500362675000000, 0.666666665000000, 0.083333330000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.167029345000000, 0.167029345000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.667029345000000, 0.167029345000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.167029345000000, 0.667029345000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.667029345000000, 0.667029345000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.332970655000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.832970655000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.332970655000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 13 - 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symbol: H # 34 coordinates: [ 0.500362675000000, 0.333696010000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 35 coordinates: [ 0.000362675000000, 0.833696010000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 36 coordinates: [ 0.500362675000000, 0.833696010000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 37 coordinates: [ 0.166303990000000, 0.166666665000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 38 coordinates: [ 0.666303990000000, 0.166666665000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 39 coordinates: [ 0.166303990000000, 0.666666665000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 40 coordinates: [ 0.666303990000000, 0.666666665000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 41 coordinates: [ 0.333333335000000, 0.499637325000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 42 coordinates: [ 0.833333335000000, 0.499637325000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 43 coordinates: [ 0.333333335000000, 0.999637325000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 44 coordinates: [ 0.833333335000000, 0.999637325000000, 0.583333330000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 45 coordinates: [ 0.499637325000000, 0.166303990000000, 0.416666670000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 46 coordinates: [ 0.999637325000000, 0.166303990000000, 0.416666670000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 47 coordinates: [ 0.499637325000000, 0.666303990000000, 0.416666670000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 48 coordinates: [ 0.999637325000000, 0.666303990000000, 0.416666670000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 49 coordinates: [ 0.000000000000000, 0.167029345000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 50 coordinates: [ 0.500000000000000, 0.167029345000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 51 coordinates: [ 0.000000000000000, 0.667029345000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 52 coordinates: [ 0.500000000000000, 0.667029345000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 53 coordinates: [ 0.167029345000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 54 coordinates: [ 0.667029345000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 55 coordinates: [ 0.167029345000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 56 coordinates: [ 0.667029345000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 57 coordinates: [ 0.333696010000000, 0.000362675000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 58 coordinates: [ 0.833696010000000, 0.000362675000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 59 coordinates: [ 0.333696010000000, 0.500362675000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 60 coordinates: [ 0.833696010000000, 0.500362675000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 61 coordinates: [ 0.499637325000000, 0.333333335000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 62 coordinates: [ 0.999637325000000, 0.333333335000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 63 coordinates: [ 0.499637325000000, 0.833333335000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 64 coordinates: [ 0.999637325000000, 0.833333335000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 65 coordinates: [ 0.166666665000000, 0.166303990000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 66 coordinates: [ 0.666666665000000, 0.166303990000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 67 coordinates: [ 0.166666665000000, 0.666303990000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 68 coordinates: [ 0.666666665000000, 0.666303990000000, 0.916666670000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 69 coordinates: [ 0.332970655000000, 0.332970655000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 70 coordinates: [ 0.832970655000000, 0.332970655000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 71 coordinates: [ 0.332970655000000, 0.832970655000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 72 coordinates: [ 0.832970655000000, 0.832970655000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: Al # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 77born_effective_charge:- # 1 (H) - [ -0.968149130000000, -0.185678780000000, 0.311207980000000 ] - [ -0.185678780000000, -0.753745740000000, 0.179676010000000 ] - [ 0.305934910000000, 0.176631600000000, -0.926472020000000 ]- # 2 (H) - [ -0.646544047076298, -0.000000001644392, -0.000000001262833 ] - [ -0.000000000753111, -1.075350822923702, -0.359352022187290 ] - [ -0.000000001921777, -0.353263203328615, -0.926472020000000 ]- # 3 (H) - [ -0.968149127923702, 0.185678780307470, -0.311207978737167 ] - [ 0.185678782090033, -0.753745742076298, 0.179676012187290 ] - [ -0.305934908078223, 0.176631603328615, -0.926472020000000 ]- # 4 (H) - [ -0.646544047076298, -0.000000001644392, -0.000000001262833 ] - [ -0.000000000753111, -1.075350822923702, -0.359352022187290 ] - [ -0.000000001921777, -0.353263203328615, -0.926472020000000 ]- # 5 (H) - [ -0.968149130000000, -0.185678780000000, 0.311207980000000 ] - [ -0.185678780000000, -0.753745740000000, 0.179676010000000 ] - [ 0.305934910000000, 0.176631600000000, -0.926472020000000 ]- # 6 (H) - [ -0.968149127923702, 0.185678780307470, -0.311207978737167 ] - [ 0.185678782090033, -0.753745742076298, 0.179676012187290 ] - [ -0.305934908078223, 0.176631603328615, -0.926472020000000 ]- # 7 (Al) - [ 2.582842300000000, -0.477491410000000, -0.000000000000000 ] - [ 0.477491410000000, 2.582842300000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.779416050000000 ]- # 8 (Al) - [ 2.582842300992473, 0.477491408280986, -0.000000000000000 ] - [ -0.477491411719014, 2.582842299007527, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.779416050000000 ]dielectric_constant: - [ 5.216098870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.216098860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.412346700000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0634049600000000, -0.0166460400000000, 0.0378006800000000 ] - [ 0.0023584100000000, -0.0000385000000000, -0.0003554700000000 ] - 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