# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb3db4a8-6973-4199-940a-fbaaba28b5b7/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 KAlH4 / Pnma (62) / materials id 31097](https://mdr.nims.go.jp/datasets/549adaf7-5e27-4740-a9b3-142494c1f655) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.601575190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.488570960000000, 0.000000000000000 ] # b - 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symbol: H # 48 coordinates: [ 0.227590680000000, 0.875000000000000, 0.770734410000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.089181000000000, 0.125000000000000, 0.218787440000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.089181000000000, 0.625000000000000, 0.218787440000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.089181000000000, 0.125000000000000, 0.718787440000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.089181000000000, 0.625000000000000, 0.718787440000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.910819000000000, 0.375000000000000, 0.281212560000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.910819000000000, 0.875000000000000, 0.281212560000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.910819000000000, 0.375000000000000, 0.781212560000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.910819000000000, 0.875000000000000, 0.781212560000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.410819000000000, 0.375000000000000, 0.468787440000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.410819000000000, 0.875000000000000, 0.468787440000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.410819000000000, 0.375000000000000, 0.968787440000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.410819000000000, 0.875000000000000, 0.968787440000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.589181000000000, 0.125000000000000, 0.031212560000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.589181000000000, 0.625000000000000, 0.031212560000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.589181000000000, 0.125000000000000, 0.531212560000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.589181000000000, 0.625000000000000, 0.531212560000000 ] mass: 1.007940 reduced_to: 61 - symbol: Al # 65 coordinates: [ 0.574796020000000, 0.375000000000000, 0.410205580000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 66 coordinates: [ 0.574796020000000, 0.875000000000000, 0.410205580000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 67 coordinates: [ 0.574796020000000, 0.375000000000000, 0.910205580000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 68 coordinates: [ 0.574796020000000, 0.875000000000000, 0.910205580000000 ] mass: 26.981539 reduced_to: 65 - symbol: Al # 69 coordinates: [ 0.425203980000000, 0.125000000000000, 0.089794420000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 70 coordinates: [ 0.425203980000000, 0.625000000000000, 0.089794420000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 71 coordinates: [ 0.425203980000000, 0.125000000000000, 0.589794420000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 72 coordinates: [ 0.425203980000000, 0.625000000000000, 0.589794420000000 ] mass: 26.981539 reduced_to: 69 - symbol: Al # 73 coordinates: [ 0.925203980000000, 0.125000000000000, 0.160205580000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.925203980000000, 0.625000000000000, 0.160205580000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.925203980000000, 0.125000000000000, 0.660205580000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.925203980000000, 0.625000000000000, 0.660205580000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.074796020000000, 0.375000000000000, 0.339794420000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 78 coordinates: [ 0.074796020000000, 0.875000000000000, 0.339794420000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 79 coordinates: [ 0.074796020000000, 0.375000000000000, 0.839794420000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 80 coordinates: [ 0.074796020000000, 0.875000000000000, 0.839794420000000 ] mass: 26.981539 reduced_to: 77 - symbol: K # 81 coordinates: [ 0.828002270000000, 0.125000000000000, 0.417615255000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 82 coordinates: [ 0.828002270000000, 0.625000000000000, 0.417615255000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 83 coordinates: [ 0.828002270000000, 0.125000000000000, 0.917615255000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 84 coordinates: [ 0.828002270000000, 0.625000000000000, 0.917615255000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 85 coordinates: [ 0.171997730000000, 0.375000000000000, 0.082384745000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.171997730000000, 0.875000000000000, 0.082384745000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.171997730000000, 0.375000000000000, 0.582384745000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.171997730000000, 0.875000000000000, 0.582384745000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.671997730000000, 0.375000000000000, 0.167615255000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.671997730000000, 0.875000000000000, 0.167615255000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.671997730000000, 0.375000000000000, 0.667615255000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.671997730000000, 0.875000000000000, 0.667615255000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.328002270000000, 0.125000000000000, 0.332384745000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 94 coordinates: [ 0.328002270000000, 0.625000000000000, 0.332384745000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 95 coordinates: [ 0.328002270000000, 0.125000000000000, 0.832384745000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 96 coordinates: [ 0.328002270000000, 0.625000000000000, 0.832384745000000 ] mass: 39.098300 reduced_to: 93born_effective_charge:- # 1 (H) - [ -0.558629590000000, -0.003236970000000, -0.029058820000000 ] - [ -0.000259710000000, -0.682576160000000, 0.092994040000000 ] - [ -0.008980400000000, 0.081453140000000, -0.627741050000000 ]- # 2 (H) - [ -0.558629590000000, 0.003236970000000, -0.029058820000000 ] - [ 0.000259710000000, -0.682576160000000, -0.092994040000000 ] - [ -0.008980400000000, -0.081453140000000, -0.627741050000000 ]- # 3 (H) - [ -0.558629590000000, -0.003236970000000, 0.029058820000000 ] - [ -0.000259710000000, -0.682576160000000, -0.092994040000000 ] - [ 0.008980400000000, -0.081453140000000, -0.627741050000000 ]- # 4 (H) - [ -0.558629590000000, 0.003236970000000, 0.029058820000000 ] - [ 0.000259710000000, -0.682576160000000, 0.092994040000000 ] - [ 0.008980400000000, 0.081453140000000, -0.627741050000000 ]- # 5 (H) - [ -0.558629590000000, -0.003236970000000, -0.029058820000000 ] - [ -0.000259710000000, -0.682576160000000, 0.092994040000000 ] - [ -0.008980400000000, 0.081453140000000, -0.627741050000000 ]- # 6 (H) - [ -0.558629590000000, 0.003236970000000, -0.029058820000000 ] - [ 0.000259710000000, -0.682576160000000, -0.092994040000000 ] - [ -0.008980400000000, -0.081453140000000, -0.627741050000000 ]- # 7 (H) - [ -0.558629590000000, -0.003236970000000, 0.029058820000000 ] - [ -0.000259710000000, -0.682576160000000, -0.092994040000000 ] - [ 0.008980400000000, -0.081453140000000, -0.627741050000000 ]- # 8 (H) - [ -0.558629590000000, 0.003236970000000, 0.029058820000000 ] - [ 0.000259710000000, -0.682576160000000, 0.092994040000000 ] - [ 0.008980400000000, 0.081453140000000, -0.627741050000000 ]- # 9 (H) - [ -0.656175600000000, 0.000000000000000, -0.024105450000000 ] - [ 0.000000000000000, -0.585722780000000, 0.000000000000000 ] - [ -0.059054830000000, 0.000000000000000, -0.610139840000000 ]- # 10 (H) - [ -0.656175600000000, 0.000000000000000, -0.024105450000000 ] - [ 0.000000000000000, -0.585722780000000, 0.000000000000000 ] - [ -0.059054830000000, 0.000000000000000, -0.610139840000000 ]- # 11 (H) - [ -0.656175600000000, 0.000000000000000, 0.024105450000000 ] - [ 0.000000000000000, -0.585722780000000, 0.000000000000000 ] - [ 0.059054830000000, 0.000000000000000, -0.610139840000000 ]- # 12 (H) - [ -0.656175600000000, 0.000000000000000, 0.024105450000000 ] - [ 0.000000000000000, -0.585722780000000, 0.000000000000000 ] - [ 0.059054830000000, 0.000000000000000, -0.610139840000000 ]- # 13 (H) - [ -0.728249870000000, 0.000000000000000, -0.103251960000000 ] - [ 0.000000000000000, -0.619002540000000, 0.000000000000000 ] - [ -0.088012980000000, 0.000000000000000, -0.615387560000000 ]- # 14 (H) - [ -0.728249870000000, 0.000000000000000, -0.103251960000000 ] - [ 0.000000000000000, -0.619002540000000, 0.000000000000000 ] - [ -0.088012980000000, 0.000000000000000, -0.615387560000000 ]- # 15 (H) - [ -0.728249870000000, 0.000000000000000, 0.103251960000000 ] - [ 0.000000000000000, -0.619002540000000, 0.000000000000000 ] - [ 0.088012980000000, 0.000000000000000, -0.615387560000000 ]- # 16 (H) - [ -0.728249870000000, 0.000000000000000, 0.103251960000000 ] - [ 0.000000000000000, -0.619002540000000, 0.000000000000000 ] - [ 0.088012980000000, 0.000000000000000, -0.615387560000000 ]- # 17 (Al) - [ 1.388803300000000, 0.000000000000000, -0.104313190000000 ] - [ 0.000000000000000, 1.433465600000000, 0.000000000000000 ] - [ -0.064491520000000, 0.000000000000000, 1.342873670000000 ]- # 18 (Al) - [ 1.388803300000000, 0.000000000000000, -0.104313190000000 ] - [ 0.000000000000000, 1.433465600000000, 0.000000000000000 ] - [ -0.064491520000000, 0.000000000000000, 1.342873670000000 ]- # 19 (Al) - [ 1.388803300000000, 0.000000000000000, 0.104313190000000 ] - [ 0.000000000000000, 1.433465600000000, 0.000000000000000 ] - [ 0.064491520000000, 0.000000000000000, 1.342873670000000 ]- # 20 (Al) - [ 1.388803300000000, 0.000000000000000, 0.104313190000000 ] - [ 0.000000000000000, 1.433465600000000, 0.000000000000000 ] - [ 0.064491520000000, 0.000000000000000, 1.342873670000000 ]- # 21 (K) - [ 1.112881350000000, 0.000000000000000, -0.067186440000000 ] - [ 0.000000000000000, 1.136412050000000, 0.000000000000000 ] - [ -0.082430760000000, 0.000000000000000, 1.138135830000000 ]- # 22 (K) - [ 1.112881350000000, 0.000000000000000, -0.067186440000000 ] - [ 0.000000000000000, 1.136412050000000, 0.000000000000000 ] - [ -0.082430760000000, 0.000000000000000, 1.138135830000000 ]- # 23 (K) - [ 1.112881350000000, 0.000000000000000, 0.067186440000000 ] - [ 0.000000000000000, 1.136412050000000, 0.000000000000000 ] - [ 0.082430760000000, 0.000000000000000, 1.138135830000000 ]- # 24 (K) - [ 1.112881350000000, 0.000000000000000, 0.067186440000000 ] - [ 0.000000000000000, 1.136412050000000, 0.000000000000000 ] - 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