# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f88909a-99fb-41a9-afe6-e1c6d965b5a6/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 K2Na3SiP3 / Pnma (62) / materials id 541694](https://mdr.nims.go.jp/datasets/a3508794-fda5-42e9-81e9-b3197fbcf8e9) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.560482029999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.720432560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.155401400000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.558368400000000, 0.250000000000000, 0.428196010000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.441631600000000, 0.750000000000000, 0.571803990000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.941631600000000, 0.750000000000000, 0.928196010000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.058368400000000, 0.250000000000000, 0.071803990000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.086610450000000, 0.250000000000000, 0.821804360000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.913389550000000, 0.750000000000000, 0.178195640000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.413389550000000, 0.750000000000000, 0.321804360000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.586610450000000, 0.250000000000000, 0.678195640000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.255940390000000, 0.250000000000000, 0.236004030000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.744059610000000, 0.750000000000000, 0.763995970000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.244059610000000, 0.750000000000000, 0.736004030000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.755940390000000, 0.250000000000000, 0.263995970000000 ] mass: 22.989769 - symbol: K # 13 coordinates: [ 0.301694890000000, 0.250000000000000, 0.943456110000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.698305110000000, 0.750000000000000, 0.056543890000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.198305110000000, 0.750000000000000, 0.443456110000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.801694890000000, 0.250000000000000, 0.556543890000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.508227610000000, 0.250000000000000, 0.140706170000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.491772390000000, 0.750000000000000, 0.859293830000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.991772390000000, 0.750000000000000, 0.640706170000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.008227610000000, 0.250000000000000, 0.359293830000000 ] mass: 39.098300 - symbol: Si # 21 coordinates: [ 0.297647170000000, 0.250000000000000, 0.587873040000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.702352830000000, 0.750000000000000, 0.412126960000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.202352830000000, 0.750000000000000, 0.087873040000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.797647170000000, 0.250000000000000, 0.912126960000000 ] mass: 28.085500 - symbol: P # 25 coordinates: [ 0.149146600000000, 0.250000000000000, 0.610203990000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.850853400000000, 0.750000000000000, 0.389796010000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.350853400000000, 0.750000000000000, 0.110203990000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.649146600000000, 0.250000000000000, 0.889796010000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.357919580000000, 0.250000000000000, 0.435035110000000 ] mass: 30.973762 - 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[ 0.000000000000000, 4.720432560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.155401400000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.558368400000000, 0.250000000000000, 0.428196010000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.441631600000000, 0.750000000000000, 0.571803990000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.941631600000000, 0.750000000000000, 0.928196010000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.058368400000000, 0.250000000000000, 0.071803990000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.086610450000000, 0.250000000000000, 0.821804360000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.913389550000000, 0.750000000000000, 0.178195640000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.413389550000000, 0.750000000000000, 0.321804360000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.586610450000000, 0.250000000000000, 0.678195640000000 ] mass: 22.989769 reduced_to: 8 - 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symbol: P # 36 coordinates: [ 0.890176860000000, 0.250000000000000, 0.782395870000000 ] mass: 30.973762 reduced_to: 36supercell: lattice: - [ 14.560482029999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.161297680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.155401400000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.558368400000000, 0.083333333333333, 0.428196010000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.558368400000000, 0.416666666666667, 0.428196010000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.558368400000000, 0.750000000000000, 0.428196010000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.441631600000000, 0.250000000000000, 0.571803990000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.441631600000000, 0.583333333333333, 0.571803990000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 6 coordinates: [ 0.441631600000000, 0.916666666666667, 0.571803990000000 ] mass: 22.989769 reduced_to: 4 - 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symbol: K # 52 coordinates: [ 0.491772390000000, 0.250000000000000, 0.859293830000000 ] mass: 39.098300 reduced_to: 52 - symbol: K # 53 coordinates: [ 0.491772390000000, 0.583333333333333, 0.859293830000000 ] mass: 39.098300 reduced_to: 52 - symbol: K # 54 coordinates: [ 0.491772390000000, 0.916666666666667, 0.859293830000000 ] mass: 39.098300 reduced_to: 52 - symbol: K # 55 coordinates: [ 0.991772390000000, 0.250000000000000, 0.640706170000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.991772390000000, 0.583333333333333, 0.640706170000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 57 coordinates: [ 0.991772390000000, 0.916666666666667, 0.640706170000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 58 coordinates: [ 0.008227610000000, 0.083333333333333, 0.359293830000000 ] mass: 39.098300 reduced_to: 58 - symbol: K # 59 coordinates: [ 0.008227610000000, 0.416666666666667, 0.359293830000000 ] mass: 39.098300 reduced_to: 58 - symbol: K # 60 coordinates: [ 0.008227610000000, 0.750000000000000, 0.359293830000000 ] mass: 39.098300 reduced_to: 58 - symbol: Si # 61 coordinates: [ 0.297647170000000, 0.083333333333333, 0.587873040000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.297647170000000, 0.416666666666667, 0.587873040000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.297647170000000, 0.750000000000000, 0.587873040000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.702352830000000, 0.250000000000000, 0.412126960000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 65 coordinates: [ 0.702352830000000, 0.583333333333333, 0.412126960000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 66 coordinates: [ 0.702352830000000, 0.916666666666667, 0.412126960000000 ] mass: 28.085500 reduced_to: 64 - symbol: Si # 67 coordinates: [ 0.202352830000000, 0.250000000000000, 0.087873040000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 68 coordinates: [ 0.202352830000000, 0.583333333333333, 0.087873040000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 69 coordinates: [ 0.202352830000000, 0.916666666666667, 0.087873040000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 70 coordinates: [ 0.797647170000000, 0.083333333333333, 0.912126960000000 ] mass: 28.085500 reduced_to: 70 - symbol: Si # 71 coordinates: [ 0.797647170000000, 0.416666666666667, 0.912126960000000 ] mass: 28.085500 reduced_to: 70 - symbol: Si # 72 coordinates: [ 0.797647170000000, 0.750000000000000, 0.912126960000000 ] mass: 28.085500 reduced_to: 70 - symbol: P # 73 coordinates: [ 0.149146600000000, 0.083333333333333, 0.610203990000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.149146600000000, 0.416666666666667, 0.610203990000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.149146600000000, 0.750000000000000, 0.610203990000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.850853400000000, 0.250000000000000, 0.389796010000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 77 coordinates: [ 0.850853400000000, 0.583333333333333, 0.389796010000000 ] mass: 30.973762 reduced_to: 76 - symbol: P # 78 coordinates: [ 0.850853400000000, 0.916666666666667, 0.389796010000000 ] mass: 30.973762 reduced_to: 76 - 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