# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad512120-9f1e-46cb-b339-4780897d51ae/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 NaBH4 / P4_2/nmc (137) / materials id 38725](https://mdr.nims.go.jp/datasets/70a975fc-9129-4eb1-b931-d99628381b14) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.225993820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.225993820000000, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.738385540000000, 0.500000000000000, 0.622260810000000 ] mass: 1.007940 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.236630729384266, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236630729384266, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173644076052209 ] # c*unit_cell: lattice: - [ 4.225993820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.225993820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.758906510000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.738385540000000, 0.377739190000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.761614460000000, 0.000000000000000, 0.877739190000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.761614460000000, 0.122260810000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.238385540000000, 0.122260810000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.238385540000000, 0.000000000000000, 0.877739190000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.261614460000000, 0.500000000000000, 0.622260810000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.261614460000000, 0.377739190000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.738385540000000, 0.500000000000000, 0.622260810000000 ] mass: 1.007940 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12supercell: lattice: - [ 8.451987640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.451987640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.517813020000000 ] # c points: - symbol: B # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.250000000000000, 0.369192770000000, 0.188869595000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.750000000000000, 0.369192770000000, 0.188869595000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.250000000000000, 0.869192770000000, 0.188869595000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.750000000000000, 0.869192770000000, 0.188869595000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.250000000000000, 0.369192770000000, 0.688869595000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.750000000000000, 0.369192770000000, 0.688869595000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.250000000000000, 0.869192770000000, 0.688869595000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.750000000000000, 0.869192770000000, 0.688869595000000 ] mass: 1.007940 reduced_to: 17 - 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symbol: H # 34 coordinates: [ 0.500000000000000, 0.380807230000000, 0.061130405000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.000000000000000, 0.880807230000000, 0.061130405000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.880807230000000, 0.061130405000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.000000000000000, 0.380807230000000, 0.561130405000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.380807230000000, 0.561130405000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.880807230000000, 0.561130405000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.880807230000000, 0.561130405000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.119192770000000, 0.061130405000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.500000000000000, 0.119192770000000, 0.061130405000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.619192770000000, 0.061130405000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.500000000000000, 0.619192770000000, 0.061130405000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.000000000000000, 0.119192770000000, 0.561130405000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.500000000000000, 0.119192770000000, 0.561130405000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.000000000000000, 0.619192770000000, 0.561130405000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.500000000000000, 0.619192770000000, 0.561130405000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.119192770000000, 0.000000000000000, 0.438869595000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.619192770000000, 0.000000000000000, 0.438869595000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.119192770000000, 0.500000000000000, 0.438869595000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.619192770000000, 0.500000000000000, 0.438869595000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.119192770000000, 0.000000000000000, 0.938869595000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.619192770000000, 0.000000000000000, 0.938869595000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.119192770000000, 0.500000000000000, 0.938869595000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.619192770000000, 0.500000000000000, 0.938869595000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.130807230000000, 0.250000000000000, 0.311130405000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.630807230000000, 0.250000000000000, 0.311130405000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.130807230000000, 0.750000000000000, 0.311130405000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.630807230000000, 0.750000000000000, 0.311130405000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.130807230000000, 0.250000000000000, 0.811130405000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.630807230000000, 0.250000000000000, 0.811130405000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.130807230000000, 0.750000000000000, 0.811130405000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.630807230000000, 0.750000000000000, 0.811130405000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.250000000000000, 0.130807230000000, 0.188869595000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.750000000000000, 0.130807230000000, 0.188869595000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.250000000000000, 0.630807230000000, 0.188869595000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.750000000000000, 0.630807230000000, 0.188869595000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.250000000000000, 0.130807230000000, 0.688869595000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.750000000000000, 0.130807230000000, 0.688869595000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.250000000000000, 0.630807230000000, 0.688869595000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.750000000000000, 0.630807230000000, 0.688869595000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.369192770000000, 0.250000000000000, 0.311130405000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.869192770000000, 0.250000000000000, 0.311130405000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.369192770000000, 0.750000000000000, 0.311130405000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.869192770000000, 0.750000000000000, 0.311130405000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.369192770000000, 0.250000000000000, 0.811130405000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.869192770000000, 0.250000000000000, 0.811130405000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.369192770000000, 0.750000000000000, 0.811130405000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.869192770000000, 0.750000000000000, 0.811130405000000 ] mass: 1.007940 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 81 - symbol: Na # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 89born_effective_charge:- # 1 (B) - [ 0.074124400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.074124400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.052342740000000 ]- # 2 (B) - [ 0.074124400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.074124400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.052342740000000 ]- # 3 (H) - [ -0.163313670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.421557850000000, 0.199028800000000 ] - [ 0.000000000000000, 0.177243020000000, -0.289267040000000 ]- # 4 (H) - [ -0.421557850000000, 0.000000000000000, -0.199028800000000 ] - [ 0.000000000000000, -0.163313670000000, 0.000000000000000 ] - [ -0.177243020000000, 0.000000000000000, -0.289267040000000 ]- # 5 (H) - [ -0.163313670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.421557850000000, 0.199028800000000 ] - [ 0.000000000000000, 0.177243020000000, -0.289267040000000 ]- # 6 (H) - [ -0.163313670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.421557850000000, -0.199028800000000 ] - [ 0.000000000000000, -0.177243020000000, -0.289267040000000 ]- # 7 (H) - [ -0.421557850000000, 0.000000000000000, 0.199028800000000 ] - [ 0.000000000000000, -0.163313670000000, 0.000000000000000 ] - [ 0.177243020000000, 0.000000000000000, -0.289267040000000 ]- # 8 (H) - [ -0.421557850000000, 0.000000000000000, 0.199028800000000 ] - [ 0.000000000000000, -0.163313670000000, 0.000000000000000 ] - [ 0.177243020000000, 0.000000000000000, -0.289267040000000 ]- # 9 (H) - [ -0.163313670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.421557850000000, -0.199028800000000 ] - [ 0.000000000000000, -0.177243020000000, -0.289267040000000 ]- # 10 (H) - [ -0.421557850000000, 0.000000000000000, -0.199028800000000 ] - [ 0.000000000000000, -0.163313670000000, 0.000000000000000 ] - [ -0.177243020000000, 0.000000000000000, -0.289267040000000 ]- # 11 (Na) - [ 1.095618650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.095618650000000, 0.000000000000000 ] - 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