# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d696891-e259-48ee-8264-0de4a1c2526d/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 BaAlSiH / P3m1 (156) / materials id 571093](https://mdr.nims.go.jp/datasets/7dd61b31-e229-4fb0-ad2e-e396cee4fb38) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.310341500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.155170750000000, 3.732865240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.063656970000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.995094930000000 ] mass: 137.327000 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.529478980000000 ] mass: 26.981539 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458016180000000 ] mass: 28.085500 - symbol: H # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874509900000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.232000179104138, 0.133945365785559, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.267890731571119, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.197485731344870 ] # c*unit_cell: lattice: - [ 4.310341500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.155170750000000, 3.732865240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.063656970000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.995094930000000 ] mass: 137.327000 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.529478980000000 ] mass: 26.981539 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458016180000000 ] mass: 28.085500 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874509900000000 ] mass: 1.007940 reduced_to: 4supercell: lattice: - [ 12.931024499999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.465512250000000, 11.198595720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.190970910000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.331698310000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.331698310000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.331698310000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.331698310000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.331698310000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.331698310000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.331698310000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.331698310000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.331698310000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665031643333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.665031643333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.665031643333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.665031643333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.665031643333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.665031643333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.665031643333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.665031643333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.665031643333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998364976666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.998364976666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.998364976666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.998364976666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.998364976666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.998364976666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.998364976666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.998364976666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.998364976666667 ] mass: 137.327000 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.176492993333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.176492993333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.176492993333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.176492993333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.176492993333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.176492993333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.176492993333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.176492993333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.176492993333333 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.509826326666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.509826326666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.509826326666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.509826326666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.509826326666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.509826326666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.509826326666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.509826326666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.509826326666667 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.843159660000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.843159660000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.843159660000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.843159660000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.843159660000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.843159660000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.843159660000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.843159660000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.843159660000000 ] mass: 26.981539 reduced_to: 28 - symbol: Si # 55 coordinates: [ 0.111111110000000, 0.222222223333333, 0.152672060000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.444444443333333, 0.222222223333333, 0.152672060000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.777777776666667, 0.222222223333333, 0.152672060000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 58 coordinates: [ 0.111111110000000, 0.555555556666667, 0.152672060000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 59 coordinates: [ 0.444444443333333, 0.555555556666667, 0.152672060000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 60 coordinates: [ 0.777777776666667, 0.555555556666667, 0.152672060000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 61 coordinates: [ 0.111111110000000, 0.888888890000000, 0.152672060000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 62 coordinates: [ 0.444444443333333, 0.888888890000000, 0.152672060000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 63 coordinates: [ 0.777777776666667, 0.888888890000000, 0.152672060000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 64 coordinates: [ 0.111111110000000, 0.222222223333333, 0.486005393333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 65 coordinates: [ 0.444444443333333, 0.222222223333333, 0.486005393333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 66 coordinates: [ 0.777777776666667, 0.222222223333333, 0.486005393333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 67 coordinates: [ 0.111111110000000, 0.555555556666667, 0.486005393333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 68 coordinates: [ 0.444444443333333, 0.555555556666667, 0.486005393333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 69 coordinates: [ 0.777777776666667, 0.555555556666667, 0.486005393333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 70 coordinates: [ 0.111111110000000, 0.888888890000000, 0.486005393333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 71 coordinates: [ 0.444444443333333, 0.888888890000000, 0.486005393333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 72 coordinates: [ 0.777777776666667, 0.888888890000000, 0.486005393333333 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.819338726666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.819338726666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.819338726666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.819338726666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.819338726666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.819338726666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.819338726666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.819338726666667 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.819338726666667 ] mass: 28.085500 reduced_to: 55 - symbol: H # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.291503300000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.291503300000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.291503300000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.291503300000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.291503300000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.291503300000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.291503300000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.291503300000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.291503300000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.624836633333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.624836633333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.624836633333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.624836633333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.624836633333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.624836633333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.624836633333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.624836633333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.624836633333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.958169966666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.958169966666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.958169966666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.958169966666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.958169966666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.958169966666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.958169966666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.958169966666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.958169966666667 ] mass: 1.007940 reduced_to: 82born_effective_charge:- # 1 (Ba) - [ 1.883382680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.883382680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.911636250000000 ]- # 2 (Al) - [ 2.503867900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.503867900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.511625640000000 ]- # 3 (Si) - [ -3.209675710000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.209675710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.920765030000000 ]- # 4 (H) - [ -1.177574880000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.177574880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.502496860000000 ]dielectric_constant: - [ 18.782877490000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 18.782877490000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.713867550000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0587706800000000, -0.0002791200000000, 0.0115609500000000 ] - [ 0.0051661300000000, 0.0002007700000000, 0.0117031900000000 ] - [ 0.0050756400000000, -0.0001901500000000, 0.0111888300000000 ] - [ 0.0007888100000000, -0.0022937700000000, 0.0110552600000000 ] - [ 0.0007994700000000, 0.0023109700000000, 0.0118369600000000 ] - 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