# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da7c9856-f3f2-4bf1-b2b1-6d99c3e4984e/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 NaMgSb / P4/nmm (129) / materials id 7090](https://mdr.nims.go.jp/datasets/6b69203d-8d36-421e-ac07-716464ed87a6) ## 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: - [ 4.631579730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.631579730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.591918380000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.357040300000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642959700000000 ] mass: 22.989769 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Sb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.772937110000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.227062890000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.215909054425368, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.215909054425368, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131719013554516 ] # c*unit_cell: lattice: - [ 4.631579730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.631579730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.591918380000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.357040300000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642959700000000 ] mass: 22.989769 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.772937110000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.227062890000000 ] mass: 121.760000 reduced_to: 6supercell: lattice: - [ 13.894739190000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.894739190000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.183836760000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.178520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.178520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.178520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.178520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.178520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.178520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.178520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.178520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.178520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.678520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.678520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.678520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.678520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.678520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.678520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.678520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.678520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.678520150000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.321479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.321479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.321479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.321479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.321479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.321479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.321479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.321479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.321479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.821479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.821479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.821479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.821479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.821479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.821479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.821479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.821479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.821479850000000 ] mass: 22.989769 reduced_to: 19 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Sb # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.386468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.386468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.386468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.386468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.386468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.386468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.386468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.386468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.386468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.886468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.886468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.886468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.886468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.886468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.886468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.886468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.886468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.886468555000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.113531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.113531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.113531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.113531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.113531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.113531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.113531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.113531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.113531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.613531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.613531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.613531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.613531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.613531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.613531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.613531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.613531445000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.613531445000000 ] mass: 121.760000 reduced_to: 91born_effective_charge:- # 1 (Na) - [ 1.610863180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.610863180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.534870230000000 ]- # 2 (Na) - [ 1.610863180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.610863180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.534870230000000 ]- # 3 (Mg) - [ 1.974077650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.974077650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.528409810000000 ]- # 4 (Mg) - [ 1.974077650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.974077650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.528409810000000 ]- # 5 (Sb) - [ -3.584940840000000, 0.000000000000000, 0.000000000000000 ] - 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