# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e228e013-f9ec-4e53-a491-9b389fbc2471/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 Na2HF4 / P2/m (10) / materials id 37458](https://mdr.nims.go.jp/datasets/66018aa6-17dc-46d2-b3a3-9c952cfa8da4) ## 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: "P2/m" number: 10 Hall_symbol: "-P 2y"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.410318089999999, 0.000000000000000, 0.085095010000000 ] # a - [ 0.000000000000000, 3.836066279999999, 0.000000000000000 ] # b - [ -1.829800010000000, 0.000000000000000, 5.378822030000000 ] # c points: - symbol: F # 1 coordinates: [ 0.225493830000000, 0.000000000000000, 0.988811560000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.694392650000000, 0.500000000000000, 0.408101410000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.305607350000000, 0.500000000000000, 0.591898590000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.774506170000000, 0.000000000000000, 0.011188440000000 ] mass: 18.998403 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reciprocal_lattice: # without 2pi - [ 0.225262453295409, 0.000000000000000, 0.076631135403557 ] # a* - [ 0.000000000000000, 0.260683712691221, 0.000000000000000 ] # b* - [ -0.003563737675068, 0.000000000000000, 0.184701978839505 ] # c*unit_cell: lattice: - [ 4.410318090000000, 0.000000000000000, 0.085095010000000 ] # a - [ 0.000000000000000, 3.836066280000000, 0.000000000000000 ] # b - [ -1.829800010000000, 0.000000000000000, 5.378822030000000 ] # c points: - symbol: F # 1 coordinates: [ 0.225493830000000, 0.000000000000000, 0.988811560000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.694392650000000, 0.500000000000000, 0.408101410000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.305607350000000, 0.500000000000000, 0.591898590000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.774506170000000, 0.000000000000000, 0.011188440000000 ] mass: 18.998403 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7supercell: lattice: - [ 13.230954269999998, 0.000000000000000, 0.255285030000000 ] # a - [ 0.000000000000000, 11.508198839999999, 0.000000000000000 ] # b - [ -3.659600020000000, 0.000000000000000, 10.757644060000001 ] # c points: - symbol: F # 1 coordinates: [ 0.075164610000000, 0.000000000000000, 0.494405780000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.408497943333333, 0.000000000000000, 0.494405780000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.741831276666667, 0.000000000000000, 0.494405780000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.075164610000000, 0.333333333333333, 0.494405780000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.408497943333333, 0.333333333333333, 0.494405780000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.741831276666667, 0.333333333333333, 0.494405780000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.075164610000000, 0.666666666666667, 0.494405780000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: F # 71 coordinates: [ 0.591502056666667, 0.666666666666667, 0.505594220000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 72 coordinates: [ 0.924835390000000, 0.666666666666667, 0.505594220000000 ] mass: 18.998403 reduced_to: 55 - symbol: H # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: Na # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 91 - symbol: Na # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 109 - symbol: Na # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 109born_effective_charge:- # 1 (F) - [ -0.001223940000000, 0.000000000000000, -0.000547100000000 ] - [ 0.000000000000000, -0.535155020000000, 0.000000000000000 ] - [ 0.010980250000000, 0.000000000000000, -0.531328230000000 ]- # 2 (F) - [ -1.522615530000000, 0.000000000000000, 0.298347080000000 ] - [ 0.000000000000000, -0.699070080000000, 0.000000000000000 ] - [ 0.305086670000000, 0.000000000000000, -0.825473770000000 ]- # 3 (F) - [ -1.522615530000000, 0.000000000000000, 0.298347080000000 ] - [ 0.000000000000000, -0.699070080000000, 0.000000000000000 ] - [ 0.305086670000000, 0.000000000000000, -0.825473770000000 ]- # 4 (F) - [ -0.001223940000000, 0.000000000000000, -0.000547100000000 ] - [ 0.000000000000000, -0.535155020000000, 0.000000000000000 ] - [ 0.010980250000000, 0.000000000000000, -0.531328230000000 ]- # 5 (H) - [ 1.467455020000000, 0.000000000000000, -0.627868140000000 ] - [ 0.000000000000000, 0.319956560000000, 0.000000000000000 ] - [ -0.648727140000000, 0.000000000000000, 0.642091040000000 ]- # 6 (Na) - [ 0.784663850000000, 0.000000000000000, 0.023745950000000 ] - [ 0.000000000000000, 1.091941350000000, 0.000000000000000 ] - [ 0.020957080000000, 0.000000000000000, 1.066607290000000 ]- # 7 (Na) - [ 0.795560080000000, 0.000000000000000, 0.008522220000000 ] - [ 0.000000000000000, 1.056552300000000, 0.000000000000000 ] - [ -0.004363770000000, 0.000000000000000, 1.004905660000000 ]dielectric_constant: - [ 2.058479320000000, 0.000000000000000, -0.072216580000000 ] - [ 0.000000000000000, 1.673701550000000, 0.000000000000000 ] - [ -0.072216840000000, 0.000000000000000, 1.698414830000000 ]displacements:- atom: 1 displacement: [ 0.0099981391253230, 0.0000000000000000, 0.0001929093846496 ] forces: - [ 0.0062274700000000, 0.0000000000000000, 0.0332068900000000 ] - 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