# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44a55f80-3dda-4987-af7e-324563099768/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 K4Sr2SnAs4 / P6_3cm (185) / materials id 570311](https://mdr.nims.go.jp/datasets/44dc0baf-5926-486e-924c-e2555bb95865) ## 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: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 18.035801540000001, 0.000000000000000, 0.000000000000000 ] # a - [ -9.017900770000001, 15.619462309999999, 0.000000000000000 ] # b - 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symbol: K # 10 coordinates: [ 0.134021880000000, 0.000000000000000, 0.293001880000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.469493610000000, 0.469493610000000, 0.120508120000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.182350460000000, 0.523428330000000, 0.312250990000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.865978120000000, 0.865978120000000, 0.293001880000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.530506390000000, 0.000000000000000, 0.120508120000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.530506390000000, 0.530506390000000, 0.620508120000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.469493610000000, 0.000000000000000, 0.620508120000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.530506390000000, 0.120508120000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.658922140000000, 0.182350460000000, 0.812250990000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.523428330000000, 0.182350460000000, 0.312250990000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.000000000000000, 0.865978120000000, 0.793001880000000 ] mass: 39.098300 - symbol: K # 21 coordinates: [ 0.817649540000000, 0.476571670000000, 0.812250990000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.000000000000000, 0.469493610000000, 0.620508120000000 ] mass: 39.098300 - symbol: K # 23 coordinates: [ 0.817649540000000, 0.341077860000000, 0.312250990000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.523428330000000, 0.341077860000000, 0.812250990000000 ] mass: 39.098300 - symbol: Sr # 25 coordinates: [ 0.810532510000000, 0.669921030000000, 0.618697980000000 ] mass: 87.620000 - symbol: Sr # 26 coordinates: [ 0.140611480000000, 0.810532510000000, 0.118697980000000 ] mass: 87.620000 - symbol: Sr # 27 coordinates: [ 0.140611480000000, 0.330078970000000, 0.618697980000000 ] mass: 87.620000 - symbol: Sr # 28 coordinates: [ 0.859388520000000, 0.669921030000000, 0.118697980000000 ] mass: 87.620000 - symbol: Sr # 29 coordinates: [ 0.669921030000000, 0.859388520000000, 0.118697980000000 ] mass: 87.620000 - 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symbol: Sn # 40 coordinates: [ 0.331686220000000, 0.331686220000000, 0.500143950000000 ] mass: 118.710000 - symbol: Sn # 41 coordinates: [ 0.668313780000000, 0.000000000000000, 0.500143950000000 ] mass: 118.710000 - symbol: Sn # 42 coordinates: [ 0.331686220000000, 0.000000000000000, 0.000143950000000 ] mass: 118.710000 - symbol: As # 43 coordinates: [ 0.194251230000000, 0.194251230000000, 0.379832520000000 ] mass: 74.921600 - symbol: As # 44 coordinates: [ 0.317778680000000, 0.000000000000000, 0.346847490000000 ] mass: 74.921600 - symbol: As # 45 coordinates: [ 0.144354010000000, 0.462429920000000, 0.894009050000000 ] mass: 74.921600 - symbol: As # 46 coordinates: [ 0.805748770000000, 0.000000000000000, 0.379832520000000 ] mass: 74.921600 - symbol: As # 47 coordinates: [ 0.318075890000000, 0.855645990000000, 0.894009050000000 ] mass: 74.921600 - symbol: As # 48 coordinates: [ 0.537570080000000, 0.681924110000000, 0.894009050000000 ] mass: 74.921600 - symbol: As # 49 coordinates: [ 0.682221320000000, 0.682221320000000, 0.346847490000000 ] mass: 74.921600 - 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[ 18.035801540000001, 0.000000000000000, 0.000000000000000 ] # a - [ -9.017900770000001, 15.619462309999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.616374970000000 ] # c points: - symbol: K # 1 coordinates: [ 0.658922140000000, 0.476571670000000, 0.312250990000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.341077860000000, 0.523428330000000, 0.812250990000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.134021880000000, 0.134021880000000, 0.793001880000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.341077860000000, 0.817649540000000, 0.312250990000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.476571670000000, 0.817649540000000, 0.812250990000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.865978120000000, 0.000000000000000, 0.793001880000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.182350460000000, 0.658922140000000, 0.812250990000000 ] mass: 39.098300 reduced_to: 7 - 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symbol: Sr # 26 coordinates: [ 0.140611480000000, 0.810532510000000, 0.118697980000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.140611480000000, 0.330078970000000, 0.618697980000000 ] mass: 87.620000 reduced_to: 27 - symbol: Sr # 28 coordinates: [ 0.859388520000000, 0.669921030000000, 0.118697980000000 ] mass: 87.620000 reduced_to: 28 - symbol: Sr # 29 coordinates: [ 0.669921030000000, 0.859388520000000, 0.118697980000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.330078970000000, 0.189467490000000, 0.118697980000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.189467490000000, 0.859388520000000, 0.618697980000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.810532510000000, 0.140611480000000, 0.118697980000000 ] mass: 87.620000 reduced_to: 32 - symbol: Sr # 33 coordinates: [ 0.330078970000000, 0.140611480000000, 0.618697980000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.189467490000000, 0.330078970000000, 0.118697980000000 ] mass: 87.620000 reduced_to: 34 - symbol: Sr # 35 coordinates: [ 0.859388520000000, 0.189467490000000, 0.618697980000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.669921030000000, 0.810532510000000, 0.618697980000000 ] mass: 87.620000 reduced_to: 36 - symbol: Sn # 37 coordinates: [ 0.668313780000000, 0.668313780000000, 0.000143950000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.000000000000000, 0.331686220000000, 0.000143950000000 ] mass: 118.710000 reduced_to: 38 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.668313780000000, 0.500143950000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.331686220000000, 0.331686220000000, 0.500143950000000 ] mass: 118.710000 reduced_to: 40 - symbol: Sn # 41 coordinates: [ 0.668313780000000, 0.000000000000000, 0.500143950000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.331686220000000, 0.000000000000000, 0.000143950000000 ] mass: 118.710000 reduced_to: 42 - symbol: As # 43 coordinates: [ 0.194251230000000, 0.194251230000000, 0.379832520000000 ] mass: 74.921600 reduced_to: 43 - 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symbol: As # 62 coordinates: [ 0.462429920000000, 0.318075890000000, 0.394009050000000 ] mass: 74.921600 reduced_to: 62 - symbol: As # 63 coordinates: [ 0.000000000000000, 0.317778680000000, 0.346847490000000 ] mass: 74.921600 reduced_to: 63 - symbol: As # 64 coordinates: [ 0.681924110000000, 0.537570080000000, 0.894009050000000 ] mass: 74.921600 reduced_to: 64 - symbol: As # 65 coordinates: [ 0.317778680000000, 0.317778680000000, 0.846847490000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.537570080000000, 0.855645990000000, 0.394009050000000 ] mass: 74.921600 reduced_to: 66supercell: lattice: - [ 18.035801540000001, 0.000000000000000, 0.000000000000000 ] # a - [ -9.017900770000001, 15.619462309999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.232749940000000 ] # c points: - symbol: K # 1 coordinates: [ 0.658922140000000, 0.476571670000000, 0.156125495000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.658922140000000, 0.476571670000000, 0.656125495000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.341077860000000, 0.523428330000000, 0.406125495000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.341077860000000, 0.523428330000000, 0.906125495000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.134021880000000, 0.134021880000000, 0.396500940000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.134021880000000, 0.134021880000000, 0.896500940000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.341077860000000, 0.817649540000000, 0.156125495000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.341077860000000, 0.817649540000000, 0.656125495000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.476571670000000, 0.817649540000000, 0.406125495000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.476571670000000, 0.817649540000000, 0.906125495000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.865978120000000, 0.000000000000000, 0.396500940000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.865978120000000, 0.000000000000000, 0.896500940000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 13 coordinates: [ 0.182350460000000, 0.658922140000000, 0.406125495000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.182350460000000, 0.658922140000000, 0.906125495000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.476571670000000, 0.658922140000000, 0.156125495000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.476571670000000, 0.658922140000000, 0.656125495000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.134021880000000, 0.146500940000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.000000000000000, 0.134021880000000, 0.646500940000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.134021880000000, 0.000000000000000, 0.146500940000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.134021880000000, 0.000000000000000, 0.646500940000000 ] mass: 39.098300 reduced_to: 19 - 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