# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ae716e1a-fd88-4696-b279-3875678cb164/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 LiMgH3 / R3c (161) / materials id 23736](https://mdr.nims.go.jp/datasets/46b9db16-9cc1-43f0-9083-29785aaff228) ## 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: "R3c" number: 161 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: - 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symbol: Mg # 9 coordinates: [ 0.000153520000000, 0.000153510000001, 0.000153520000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.500153510000000, 0.500153520000001, 0.500153510000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.203444738933191, 0.117458875020906, 0.076039768497807 ] # a* - [ -0.203444738933191, 0.117458874542978, 0.076039768497807 ] # b* - [ 0.000000000000000, -0.234917749563885, 0.076039768497807 ] # c*unit_cell: lattice: - [ 4.915339690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.457669850000000, 4.256809040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.151013210000000 ] # c points: - symbol: H # 1 coordinates: [ 0.331585670000000, 0.367211680000000, 0.063313820000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.035626010000000, 0.668414330000000, 0.063313820000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.632788320000000, 0.964373990000000, 0.063313820000000 ] mass: 1.007940 reduced_to: 3 - 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symbol: H # 13 coordinates: [ 0.664919000000000, 0.033878350000000, 0.729980490000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.368959350000000, 0.335081000000000, 0.729980490000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.966121650000000, 0.631040650000000, 0.729980490000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.702292680000000, 0.700545010000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.299454990000000, 0.001747670000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.998252330000000, 0.297707320000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289705020000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.123038360000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.623038360000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.456371690000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.956371690000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789705020000000 ] mass: 6.941000 reduced_to: 20 - symbol: Mg # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333486850000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166820180000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666820180000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500153510000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000153510000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833486850000000 ] mass: 24.305000 reduced_to: 26supercell: lattice: - 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symbol: H # 62 coordinates: [ 0.851146340000000, 0.350272505000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 63 coordinates: [ 0.351146340000000, 0.850272505000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 64 coordinates: [ 0.851146340000000, 0.850272505000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 65 coordinates: [ 0.149727495000000, 0.000873835000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 66 coordinates: [ 0.649727495000000, 0.000873835000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 67 coordinates: [ 0.149727495000000, 0.500873835000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 68 coordinates: [ 0.649727495000000, 0.500873835000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 69 coordinates: [ 0.499126165000000, 0.148853660000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 70 coordinates: [ 0.999126165000000, 0.148853660000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 71 coordinates: [ 0.499126165000000, 0.648853660000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 72 coordinates: [ 0.999126165000000, 0.648853660000000, 0.896647150000000 ] mass: 1.007940 reduced_to: 21 - symbol: Li # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.289705020000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.289705020000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.289705020000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.289705020000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.123038360000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.123038360000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.123038360000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.123038360000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.623038360000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.623038360000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.623038360000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.623038360000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.456371690000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.456371690000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.456371690000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.456371690000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.956371690000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.956371690000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.956371690000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.956371690000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789705020000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.789705020000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.789705020000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.789705020000000 ] mass: 6.941000 reduced_to: 77 - symbol: Mg # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333486850000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333486850000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333486850000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333486850000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166820180000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166820180000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166820180000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166820180000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666820180000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666820180000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666820180000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666820180000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500153510000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500153510000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500153510000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500153510000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000153510000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000153510000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000153510000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000153510000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833486850000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833486850000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833486850000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833486850000000 ] mass: 24.305000 reduced_to: 101born_effective_charge:- # 1 (H) - [ -0.858882700000000, 0.018779410000000, -0.071860410000000 ] - [ 0.029489670000000, -0.993855380000000, -0.106801720000000 ] - [ -0.055389360000000, -0.108910580000000, -0.941354810000000 ]- # 2 (H) - [ -0.981013334739467, 0.041022484987208, -0.056562797619774 ] - [ 0.051732744697897, -0.871724745260533, 0.115633800474361 ] - [ -0.066624649072143, 0.102423882972741, -0.941354810000000 ]- # 3 (H) - 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