# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38bb9b9e-1906-4461-ad6d-53d50815c844/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 NaAlH4 / I4_1/a (88) / materials id 23704](https://mdr.nims.go.jp/datasets/541d4d34-473e-43a5-b706-a03594b4e005) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.205309477603893, 0.094301841231568 ] # a* - [ 0.205309477603893, 0.000000000000000, 0.094301841231568 ] # b* - [ 0.205309477603893, 0.205309477603893, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.870695750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.870695750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.604246820000000 ] # c points: - symbol: H # 1 coordinates: [ 0.846665320000000, 0.736216690000000, 0.835269830000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: Na # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 22supercell: lattice: - [ 9.741391500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.741391500000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.604246820000000 ] # c points: - symbol: H # 1 coordinates: [ 0.423332660000000, 0.368108345000000, 0.835269830000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.923332660000000, 0.368108345000000, 0.835269830000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: H # 30 coordinates: [ 0.576667340000000, 0.381891655000000, 0.414730170000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.076667340000000, 0.881891655000000, 0.414730170000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.576667340000000, 0.881891655000000, 0.414730170000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.173332660000000, 0.118108345000000, 0.335269830000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 34 coordinates: [ 0.673332660000000, 0.118108345000000, 0.335269830000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 35 coordinates: [ 0.173332660000000, 0.618108345000000, 0.335269830000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 36 coordinates: [ 0.673332660000000, 0.618108345000000, 0.335269830000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 37 coordinates: [ 0.131891655000000, 0.173332660000000, 0.085269830000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 38 coordinates: [ 0.631891655000000, 0.173332660000000, 0.085269830000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 39 coordinates: [ 0.131891655000000, 0.673332660000000, 0.085269830000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 40 coordinates: [ 0.631891655000000, 0.673332660000000, 0.085269830000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 41 coordinates: [ 0.368108345000000, 0.326667340000000, 0.085269830000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 42 coordinates: [ 0.868108345000000, 0.326667340000000, 0.085269830000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 43 coordinates: [ 0.368108345000000, 0.826667340000000, 0.085269830000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 44 coordinates: [ 0.868108345000000, 0.826667340000000, 0.085269830000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 45 coordinates: [ 0.326667340000000, 0.381891655000000, 0.335269830000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 46 coordinates: [ 0.826667340000000, 0.381891655000000, 0.335269830000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 47 coordinates: [ 0.326667340000000, 0.881891655000000, 0.335269830000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 48 coordinates: [ 0.826667340000000, 0.881891655000000, 0.335269830000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 49 coordinates: [ 0.173332660000000, 0.368108345000000, 0.914730170000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 50 coordinates: [ 0.673332660000000, 0.368108345000000, 0.914730170000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 51 coordinates: [ 0.173332660000000, 0.868108345000000, 0.914730170000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 52 coordinates: [ 0.673332660000000, 0.868108345000000, 0.914730170000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 53 coordinates: [ 0.131891655000000, 0.423332660000000, 0.164730170000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 54 coordinates: [ 0.631891655000000, 0.423332660000000, 0.164730170000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 55 coordinates: [ 0.131891655000000, 0.923332660000000, 0.164730170000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 56 coordinates: [ 0.631891655000000, 0.923332660000000, 0.164730170000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 57 coordinates: [ 0.368108345000000, 0.076667340000000, 0.164730170000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 58 coordinates: [ 0.868108345000000, 0.076667340000000, 0.164730170000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 59 coordinates: [ 0.368108345000000, 0.576667340000000, 0.164730170000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 60 coordinates: [ 0.868108345000000, 0.576667340000000, 0.164730170000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 61 coordinates: [ 0.326667340000000, 0.131891655000000, 0.914730170000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 62 coordinates: [ 0.826667340000000, 0.131891655000000, 0.914730170000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 63 coordinates: [ 0.326667340000000, 0.631891655000000, 0.914730170000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 64 coordinates: [ 0.826667340000000, 0.631891655000000, 0.914730170000000 ] mass: 1.007940 reduced_to: 29 - symbol: Na # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Al # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 85born_effective_charge:- # 1 (H) - [ -0.699667360000000, 0.055769830000000, 0.147376240000000 ] - [ 0.051999010000000, -0.743792880000000, -0.059517140000000 ] - [ 0.096875310000000, -0.083836230000000, -0.800183190000000 ]- # 2 (H) - [ -0.743792880000000, -0.051999010000000, 0.059517140000000 ] - [ -0.055769830000000, -0.699667360000000, 0.147376240000000 ] - [ 0.083836230000000, 0.096875310000000, -0.800183190000000 ]- # 3 (H) - [ -0.743792880000000, -0.051999010000000, -0.059517140000000 ] - [ -0.055769830000000, -0.699667360000000, -0.147376240000000 ] - [ -0.083836230000000, -0.096875310000000, -0.800183190000000 ]- # 4 (H) - [ -0.699667360000000, 0.055769830000000, -0.147376240000000 ] - [ 0.051999010000000, -0.743792880000000, 0.059517140000000 ] - [ -0.096875310000000, 0.083836230000000, -0.800183190000000 ]- # 5 (H) - [ -0.699667360000000, 0.055769830000000, -0.147376240000000 ] - [ 0.051999010000000, -0.743792880000000, 0.059517140000000 ] - [ -0.096875310000000, 0.083836230000000, -0.800183190000000 ]- # 6 (H) - [ -0.743792880000000, -0.051999010000000, -0.059517140000000 ] - [ -0.055769830000000, -0.699667360000000, -0.147376240000000 ] - [ -0.083836230000000, -0.096875310000000, -0.800183190000000 ]- # 7 (H) - [ -0.743792880000000, -0.051999010000000, 0.059517140000000 ] - [ -0.055769830000000, -0.699667360000000, 0.147376240000000 ] - [ 0.083836230000000, 0.096875310000000, -0.800183190000000 ]- # 8 (H) - [ -0.699667360000000, 0.055769830000000, 0.147376240000000 ] - [ 0.051999010000000, -0.743792880000000, -0.059517140000000 ] - [ 0.096875310000000, -0.083836230000000, -0.800183190000000 ]- # 9 (Na) - [ 1.154267220000000, -0.025142540000000, -0.000000000000000 ] - [ 0.025142540000000, 1.154267220000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.035596800000000 ]- # 10 (Na) - [ 1.154267220000000, -0.025142540000000, -0.000000000000000 ] - [ 0.025142540000000, 1.154267220000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.035596800000000 ]- # 11 (Al) - [ 1.732653250000000, 0.017600900000000, 0.000000000000000 ] - [ -0.017600900000000, 1.732653250000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.165135940000000 ]- # 12 (Al) - [ 1.732653250000000, 0.017600900000000, 0.000000000000000 ] - [ -0.017600900000000, 1.732653250000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.165135940000000 ]dielectric_constant: - [ 3.553740520000000, 0.000000070000000, 0.000000000000000 ] - [ -0.000000070000000, 3.553740520000000, 0.000000000000000 ] - 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