# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b3886e2-28d1-44c4-8530-4dfac3d46196/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 LiBeAs / P4/nmm (129) / materials id 9562](https://mdr.nims.go.jp/datasets/68e3c8bf-580b-4ed8-8122-b64b4d2ce407) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.718300950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.718300950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.131298060000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.346087510000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.653912490000000 ] mass: 6.941000 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.775292370000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.224707630000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.268940038325838, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.268940038325838, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163097600249432 ] # c*unit_cell: lattice: - [ 3.718300950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.718300950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.131298060000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.346087510000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.653912490000000 ] mass: 6.941000 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.775292370000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.224707630000000 ] mass: 74.921600 reduced_to: 6supercell: lattice: - [ 11.154902850000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.154902850000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.262596120000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.173043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.173043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.173043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.173043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.173043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.173043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.173043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.173043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.173043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.673043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.673043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.673043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.673043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.673043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.673043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.673043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.673043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.673043755000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.326956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.326956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.326956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.326956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.326956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.326956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.326956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.326956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.326956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.826956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.826956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.826956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.826956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.826956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.826956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.826956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.826956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.826956245000000 ] mass: 6.941000 reduced_to: 19 - symbol: Be # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.387646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.387646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.387646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.387646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.387646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.387646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.387646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.387646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.387646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.887646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.887646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.887646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.887646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.887646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.887646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.887646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.887646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.887646185000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.112353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.112353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.112353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.112353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.112353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.112353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.112353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.112353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.112353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.612353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.612353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.612353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.612353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.612353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.612353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.612353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.612353815000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.612353815000000 ] mass: 74.921600 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.419048640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.419048640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.368033760000000 ]- # 2 (Li) - [ 1.419048640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.419048640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.368033760000000 ]- # 3 (Be) - [ 1.628047040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.628047040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.321851670000000 ]- # 4 (Be) - [ 1.628047040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.628047040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.321851670000000 ]- # 5 (As) - [ -3.047095680000000, 0.000000000000000, 0.000000000000000 ] - 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