# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13bdb329-d8b1-4214-9417-f643befd6ca1/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 Ba3(SnAs2)2 / P2_1/c (14) / materials id 17470](https://mdr.nims.go.jp/datasets/0d679420-6174-4d2c-9dea-261da3b4df31) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.033790920000000, 0.000000000000000, 0.005787200000000 ] # a - [ 0.000000000000000, 19.751197309999998, 0.000000000000000 ] # b - 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symbol: Sn # 20 coordinates: [ 0.291356110000000, 0.122656200000000, 0.975413190000000 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.184552780000000, 0.258028010000000, 0.600657330000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.184552780000000, 0.241971990000000, 0.100657330000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.815447220000000, 0.741971990000000, 0.399342670000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.815447220000000, 0.758028010000000, 0.899342670000000 ] mass: 118.710000 - symbol: Ba # 25 coordinates: [ 0.287763330000000, 0.682657040000000, 0.991844070000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.712236670000000, 0.182657040000000, 0.508155930000000 ] mass: 137.327000 - symbol: Ba # 27 coordinates: [ 0.712236670000000, 0.317342960000000, 0.008155930000000 ] mass: 137.327000 - symbol: Ba # 28 coordinates: [ 0.287763330000000, 0.817342960000000, 0.491844070000000 ] mass: 137.327000 - symbol: Ba # 29 coordinates: [ 0.762046920000000, 0.561051840000000, 0.006314580000000 ] mass: 137.327000 - 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symbol: Sn # 17 coordinates: [ 0.291356110000000, 0.377343800000000, 0.475413190000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.708643890000000, 0.877343800000000, 0.024586810000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.708643890000000, 0.622656200000000, 0.524586810000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.291356110000000, 0.122656200000000, 0.975413190000000 ] mass: 118.710000 reduced_to: 20 - symbol: Sn # 21 coordinates: [ 0.184552780000000, 0.258028010000000, 0.600657330000000 ] mass: 118.710000 reduced_to: 21 - symbol: Sn # 22 coordinates: [ 0.184552780000000, 0.241971990000000, 0.100657330000000 ] mass: 118.710000 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.815447220000000, 0.741971990000000, 0.399342670000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.815447220000000, 0.758028010000000, 0.899342670000000 ] mass: 118.710000 reduced_to: 24 - symbol: Ba # 25 coordinates: [ 0.287763330000000, 0.682657040000000, 0.991844070000000 ] mass: 137.327000 reduced_to: 25 - 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symbol: Sn # 69 coordinates: [ 0.354321945000000, 0.877343800000000, 0.012293405000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.854321945000000, 0.877343800000000, 0.012293405000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.354321945000000, 0.877343800000000, 0.512293405000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.854321945000000, 0.877343800000000, 0.512293405000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.354321945000000, 0.622656200000000, 0.262293405000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.854321945000000, 0.622656200000000, 0.262293405000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.354321945000000, 0.622656200000000, 0.762293405000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.854321945000000, 0.622656200000000, 0.762293405000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.145678055000000, 0.122656200000000, 0.487706595000000 ] mass: 118.710000 reduced_to: 77 - 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