# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6eeac40-c1d1-4839-b7d4-9d9fc87a3531/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 Na2SnAs2 / I4_1/acd (142) / materials id 574684](https://mdr.nims.go.jp/datasets/0a545652-4f15-4fc7-aa5c-bcb82bbe82c4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.852051330000000, 0.852051330000000, 0.204102660000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.647265980000000, 0.147265980000000, 0.794531960000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.647948670000000, 0.647948670000000, 0.795897340000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.352734020000000, 0.852734020000000, 0.205468040000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.897265980000000, 0.602734020000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.102734020000000, 0.102734020000000, 0.705468040000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.753987380000000, 0.714346900000000, 0.279180100000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.435166800000000, 0.474807280000000, 0.720819900000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.397948670000000, 0.102051330000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.897948670000000, 0.397948670000000, 0.295897340000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.602734020000000, 0.897265980000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.724807280000000, 0.185166800000000, 0.220819900000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.102051330000000, 0.602051330000000, 0.704102660000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.525192720000000, 0.246012620000000, 0.960359520000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.785653100000000, 0.746012620000000, 0.720819900000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.602051330000000, 0.897948670000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.352051330000000, 0.147948670000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.025192720000000, 0.064833200000000, 0.279180100000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.464346900000000, 0.685166800000000, 0.460359520000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.814833200000000, 0.035653100000000, 0.539640480000000 ] mass: 22.989769 - 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symbol: As # 49 coordinates: [ 0.441460000000000, 0.875000000000000, 0.066460000000000 ] mass: 74.921600 - symbol: As # 50 coordinates: [ 0.808540000000000, 0.375000000000000, 0.933540000000000 ] mass: 74.921600 - symbol: As # 51 coordinates: [ 0.959905630000000, 0.279332280000000, 0.746203190000000 ] mass: 74.921600 - symbol: As # 52 coordinates: [ 0.790094370000000, 0.970667720000000, 0.753796810000000 ] mass: 74.921600 - symbol: As # 53 coordinates: [ 0.850530910000000, 0.850530910000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 54 coordinates: [ 0.625000000000000, 0.558540000000000, 0.433540000000000 ] mass: 74.921600 - symbol: As # 55 coordinates: [ 0.216870910000000, 0.036297560000000, 0.246203190000000 ] mass: 74.921600 - symbol: As # 56 coordinates: [ 0.100530910000000, 0.600530910000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 57 coordinates: [ 0.941460000000000, 0.875000000000000, 0.566460000000000 ] mass: 74.921600 - symbol: As # 58 coordinates: [ 0.899469090000000, 0.399469090000000, 0.500000000000000 ] mass: 74.921600 - 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symbol: Na # 4 coordinates: [ 0.159410290000000, 0.880230190000000, 0.405422910000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.159410290000000, 0.380230190000000, 0.844577090000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.380230190000000, 0.659410290000000, 0.594577090000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.119769810000000, 0.659410290000000, 0.655422910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.647265980000000, 0.647265980000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.102051330000000, 0.102051330000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.647265980000000, 0.147265980000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.897948670000000, 0.897948670000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.352734020000000, 0.852734020000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.852734020000000, 0.147265980000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.352734020000000, 0.352734020000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.119769810000000, 0.159410290000000, 0.594577090000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.880230190000000, 0.840589710000000, 0.594577090000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.602051330000000, 0.897948670000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.897948670000000, 0.397948670000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.147265980000000, 0.852734020000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.340589710000000, 0.880230190000000, 0.844577090000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.102051330000000, 0.602051330000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.840589710000000, 0.119769810000000, 0.405422910000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.340589710000000, 0.380230190000000, 0.405422910000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.397948670000000, 0.102051330000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.397948670000000, 0.602051330000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.659410290000000, 0.619769810000000, 0.405422910000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.840589710000000, 0.619769810000000, 0.844577090000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.380230190000000, 0.159410290000000, 0.655422910000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.852734020000000, 0.647265980000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.619769810000000, 0.840589710000000, 0.655422910000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.619769810000000, 0.340589710000000, 0.594577090000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.602051330000000, 0.397948670000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 32 - symbol: Na # 33 coordinates: [ 0.647265980000000, 0.852734020000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.159410290000000, 0.619769810000000, 0.344577090000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 35 coordinates: [ 0.380230190000000, 0.840589710000000, 0.155422910000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 36 coordinates: [ 0.659410290000000, 0.380230190000000, 0.905422910000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 37 coordinates: [ 0.659410290000000, 0.880230190000000, 0.344577090000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 38 coordinates: [ 0.880230190000000, 0.159410290000000, 0.094577090000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 39 coordinates: [ 0.619769810000000, 0.159410290000000, 0.155422910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 40 coordinates: [ 0.147265980000000, 0.147265980000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 41 coordinates: [ 0.602051330000000, 0.602051330000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 42 coordinates: [ 0.147265980000000, 0.647265980000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 43 coordinates: [ 0.397948670000000, 0.397948670000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 44 coordinates: [ 0.852734020000000, 0.352734020000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 45 coordinates: [ 0.352734020000000, 0.647265980000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 46 coordinates: [ 0.852734020000000, 0.852734020000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 47 coordinates: [ 0.619769810000000, 0.659410290000000, 0.094577090000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 48 coordinates: [ 0.380230190000000, 0.340589710000000, 0.094577090000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 49 coordinates: [ 0.102051330000000, 0.397948670000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 50 coordinates: [ 0.397948670000000, 0.897948670000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 51 coordinates: [ 0.647265980000000, 0.352734020000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 52 coordinates: [ 0.840589710000000, 0.380230190000000, 0.344577090000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 53 coordinates: [ 0.602051330000000, 0.102051330000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 54 coordinates: [ 0.340589710000000, 0.619769810000000, 0.905422910000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 55 coordinates: [ 0.840589710000000, 0.880230190000000, 0.905422910000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 56 coordinates: [ 0.897948670000000, 0.602051330000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 57 coordinates: [ 0.897948670000000, 0.102051330000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 58 coordinates: [ 0.159410290000000, 0.119769810000000, 0.905422910000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 59 coordinates: [ 0.340589710000000, 0.119769810000000, 0.344577090000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 60 coordinates: [ 0.880230190000000, 0.659410290000000, 0.155422910000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 61 coordinates: [ 0.352734020000000, 0.147265980000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 62 coordinates: [ 0.119769810000000, 0.340589710000000, 0.155422910000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 63 coordinates: [ 0.119769810000000, 0.840589710000000, 0.094577090000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 64 coordinates: [ 0.102051330000000, 0.897948670000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 32 - symbol: Sn # 65 coordinates: [ 0.118974730000000, 0.417947500000000, 0.680781580000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.582052500000000, 0.381025270000000, 0.430781580000000 ] mass: 118.710000 reduced_to: 66 - symbol: Sn # 67 coordinates: [ 0.118974730000000, 0.917947500000000, 0.569218420000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 68 coordinates: [ 0.082052500000000, 0.118974730000000, 0.430781580000000 ] mass: 118.710000 reduced_to: 68 - symbol: Sn # 69 coordinates: [ 0.417947500000000, 0.118974730000000, 0.819218420000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.381025270000000, 0.417947500000000, 0.569218420000000 ] mass: 118.710000 reduced_to: 70 - symbol: Sn # 71 coordinates: [ 0.618974730000000, 0.582052500000000, 0.569218420000000 ] mass: 118.710000 reduced_to: 71 - symbol: Sn # 72 coordinates: [ 0.082052500000000, 0.618974730000000, 0.819218420000000 ] mass: 118.710000 reduced_to: 72 - symbol: Sn # 73 coordinates: [ 0.417947500000000, 0.618974730000000, 0.430781580000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.917947500000000, 0.881025270000000, 0.430781580000000 ] mass: 118.710000 reduced_to: 74 - symbol: Sn # 75 coordinates: [ 0.881025270000000, 0.082052500000000, 0.569218420000000 ] mass: 118.710000 reduced_to: 75 - symbol: Sn # 76 coordinates: [ 0.582052500000000, 0.881025270000000, 0.819218420000000 ] mass: 118.710000 reduced_to: 76 - symbol: Sn # 77 coordinates: [ 0.881025270000000, 0.582052500000000, 0.680781580000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.381025270000000, 0.917947500000000, 0.680781580000000 ] mass: 118.710000 reduced_to: 78 - symbol: Sn # 79 coordinates: [ 0.618974730000000, 0.082052500000000, 0.680781580000000 ] mass: 118.710000 reduced_to: 79 - symbol: Sn # 80 coordinates: [ 0.917947500000000, 0.381025270000000, 0.819218420000000 ] mass: 118.710000 reduced_to: 80 - symbol: Sn # 81 coordinates: [ 0.618974730000000, 0.917947500000000, 0.180781580000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 82 coordinates: [ 0.082052500000000, 0.881025270000000, 0.930781580000000 ] mass: 118.710000 reduced_to: 66 - symbol: Sn # 83 coordinates: [ 0.618974730000000, 0.417947500000000, 0.069218420000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 84 coordinates: [ 0.582052500000000, 0.618974730000000, 0.930781580000000 ] mass: 118.710000 reduced_to: 68 - symbol: Sn # 85 coordinates: [ 0.917947500000000, 0.618974730000000, 0.319218420000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 86 coordinates: [ 0.881025270000000, 0.917947500000000, 0.069218420000000 ] mass: 118.710000 reduced_to: 70 - symbol: Sn # 87 coordinates: [ 0.118974730000000, 0.082052500000000, 0.069218420000000 ] mass: 118.710000 reduced_to: 71 - symbol: Sn # 88 coordinates: [ 0.582052500000000, 0.118974730000000, 0.319218420000000 ] mass: 118.710000 reduced_to: 72 - symbol: Sn # 89 coordinates: [ 0.917947500000000, 0.118974730000000, 0.930781580000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 90 coordinates: [ 0.417947500000000, 0.381025270000000, 0.930781580000000 ] mass: 118.710000 reduced_to: 74 - symbol: Sn # 91 coordinates: [ 0.381025270000000, 0.582052500000000, 0.069218420000000 ] mass: 118.710000 reduced_to: 75 - symbol: Sn # 92 coordinates: [ 0.082052500000000, 0.381025270000000, 0.319218420000000 ] mass: 118.710000 reduced_to: 76 - symbol: Sn # 93 coordinates: [ 0.381025270000000, 0.082052500000000, 0.180781580000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 94 coordinates: [ 0.881025270000000, 0.417947500000000, 0.180781580000000 ] mass: 118.710000 reduced_to: 78 - symbol: Sn # 95 coordinates: [ 0.118974730000000, 0.582052500000000, 0.180781580000000 ] mass: 118.710000 reduced_to: 79 - symbol: Sn # 96 coordinates: [ 0.417947500000000, 0.881025270000000, 0.319218420000000 ] mass: 118.710000 reduced_to: 80 - symbol: As # 97 coordinates: [ 0.250000000000000, 0.816460000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.750000000000000, 0.183540000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 98 - symbol: As # 99 coordinates: [ 0.532814920000000, 0.213388270000000, 0.746517360000000 ] mass: 74.921600 reduced_to: 99 - symbol: As # 100 coordinates: [ 0.467185080000000, 0.286611730000000, 0.503482640000000 ] mass: 74.921600 reduced_to: 100 - symbol: As # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850530910000000 ] mass: 74.921600 reduced_to: 101 - symbol: As # 102 coordinates: [ 0.183540000000000, 0.250000000000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 102 - 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symbol: Sn # 67 coordinates: [ 0.118974730000000, 0.917947500000000, 0.569218420000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 68 coordinates: [ 0.082052500000000, 0.118974730000000, 0.430781580000000 ] mass: 118.710000 reduced_to: 68 - symbol: Sn # 69 coordinates: [ 0.417947500000000, 0.118974730000000, 0.819218420000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.381025270000000, 0.417947500000000, 0.569218420000000 ] mass: 118.710000 reduced_to: 70 - symbol: Sn # 71 coordinates: [ 0.618974730000000, 0.582052500000000, 0.569218420000000 ] mass: 118.710000 reduced_to: 71 - symbol: Sn # 72 coordinates: [ 0.082052500000000, 0.618974730000000, 0.819218420000000 ] mass: 118.710000 reduced_to: 72 - symbol: Sn # 73 coordinates: [ 0.417947500000000, 0.618974730000000, 0.430781580000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.917947500000000, 0.881025270000000, 0.430781580000000 ] mass: 118.710000 reduced_to: 74 - symbol: Sn # 75 coordinates: [ 0.881025270000000, 0.082052500000000, 0.569218420000000 ] mass: 118.710000 reduced_to: 75 - 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