# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ffcb71a-36c6-47b5-84f5-75874e64463b/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(SnP2)2 / P2_1/c (14) / materials id 601867](https://mdr.nims.go.jp/datasets/9b02ddbd-b4f5-46da-9061-26a18ccd4a3e) ## 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: - [ 7.867105700000000, 0.000000000000000, 0.008415760000000 ] # a - [ 0.000000000000000, 19.351698760000001, 0.000000000000000 ] # b - 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symbol: Ba # 10 coordinates: [ 0.260152460000000, 0.566177390000000, 0.012538860000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.790695780000000, 0.317746540000000, 0.493130030000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.209304220000000, 0.817746540000000, 0.006869970000000 ] mass: 137.327000 - symbol: Sn # 13 coordinates: [ 0.315819010000000, 0.242500370000000, 0.391811110000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.791234330000000, 0.878628470000000, 0.477674900000000 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.791234330000000, 0.621371530000000, 0.977674900000000 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.684180990000000, 0.742500370000000, 0.108188890000000 ] mass: 118.710000 - symbol: Sn # 17 coordinates: [ 0.208765670000000, 0.378628470000000, 0.022325100000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.208765670000000, 0.121371530000000, 0.522325100000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.684180990000000, 0.757499630000000, 0.608188890000000 ] mass: 118.710000 - 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[ 0.000000000000000, 19.351698760000001, 0.000000000000000 ] # b - [ -2.940653970000000, 0.000000000000000, 7.132548760000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.737404050000000, 0.939912860000000, 0.991552790000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.737404050000000, 0.560087140000000, 0.491552790000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.209304220000000, 0.682253460000000, 0.506869970000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.739847540000000, 0.433822610000000, 0.987461140000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.262595950000000, 0.439912860000000, 0.508447210000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.260152460000000, 0.933822610000000, 0.512538860000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.262595950000000, 0.060087140000000, 0.008447210000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.739847540000000, 0.066177390000000, 0.487461140000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.790695780000000, 0.182253460000000, 0.993130030000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.260152460000000, 0.566177390000000, 0.012538860000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.790695780000000, 0.317746540000000, 0.493130030000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.209304220000000, 0.817746540000000, 0.006869970000000 ] mass: 137.327000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.315819010000000, 0.242500370000000, 0.391811110000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.791234330000000, 0.878628470000000, 0.477674900000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.791234330000000, 0.621371530000000, 0.977674900000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.684180990000000, 0.742500370000000, 0.108188890000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.208765670000000, 0.378628470000000, 0.022325100000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.208765670000000, 0.121371530000000, 0.522325100000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.684180990000000, 0.757499630000000, 0.608188890000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.315819010000000, 0.257499630000000, 0.891811110000000 ] mass: 118.710000 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.960835970000000, 0.681991820000000, 0.787459420000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.494149190000000, 0.064281520000000, 0.744273030000000 ] mass: 30.973762 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.039164030000000, 0.181991820000000, 0.712540580000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.999758660000000, 0.552245890000000, 0.248068040000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.488954590000000, 0.797769730000000, 0.791511240000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.505850810000000, 0.935718480000000, 0.255726970000000 ] mass: 30.973762 reduced_to: 26 - 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symbol: P # 36 coordinates: [ 0.488954590000000, 0.702230270000000, 0.291511240000000 ] mass: 30.973762 reduced_to: 36supercell: lattice: - [ 15.734211400000000, 0.000000000000000, 0.016831520000000 ] # a - [ 0.000000000000000, 19.351698760000001, 0.000000000000000 ] # b - [ -5.881307940000000, 0.000000000000000, 14.265097519999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.368702025000000, 0.939912860000000, 0.495776395000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.868702025000000, 0.939912860000000, 0.495776395000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.368702025000000, 0.939912860000000, 0.995776395000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.868702025000000, 0.939912860000000, 0.995776395000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.368702025000000, 0.560087140000000, 0.245776395000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.868702025000000, 0.560087140000000, 0.245776395000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.368702025000000, 0.560087140000000, 0.745776395000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.868702025000000, 0.560087140000000, 0.745776395000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.104652110000000, 0.682253460000000, 0.253434985000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.604652110000000, 0.682253460000000, 0.253434985000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.104652110000000, 0.682253460000000, 0.753434985000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.604652110000000, 0.682253460000000, 0.753434985000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.369923770000000, 0.433822610000000, 0.493730570000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.869923770000000, 0.433822610000000, 0.493730570000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.369923770000000, 0.433822610000000, 0.993730570000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.869923770000000, 0.433822610000000, 0.993730570000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.131297975000000, 0.439912860000000, 0.254223605000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.631297975000000, 0.439912860000000, 0.254223605000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.131297975000000, 0.439912860000000, 0.754223605000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.631297975000000, 0.439912860000000, 0.754223605000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.130076230000000, 0.933822610000000, 0.256269430000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.630076230000000, 0.933822610000000, 0.256269430000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.130076230000000, 0.933822610000000, 0.756269430000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.630076230000000, 0.933822610000000, 0.756269430000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.131297975000000, 0.060087140000000, 0.004223605000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.631297975000000, 0.060087140000000, 0.004223605000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.131297975000000, 0.060087140000000, 0.504223605000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.631297975000000, 0.060087140000000, 0.504223605000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.369923770000000, 0.066177390000000, 0.243730570000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.869923770000000, 0.066177390000000, 0.243730570000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.369923770000000, 0.066177390000000, 0.743730570000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.869923770000000, 0.066177390000000, 0.743730570000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 33 coordinates: [ 0.395347890000000, 0.182253460000000, 0.496565015000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.895347890000000, 0.182253460000000, 0.496565015000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.395347890000000, 0.182253460000000, 0.996565015000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.895347890000000, 0.182253460000000, 0.996565015000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.130076230000000, 0.566177390000000, 0.006269430000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.630076230000000, 0.566177390000000, 0.006269430000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.130076230000000, 0.566177390000000, 0.506269430000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.630076230000000, 0.566177390000000, 0.506269430000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.395347890000000, 0.317746540000000, 0.246565015000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.895347890000000, 0.317746540000000, 0.246565015000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.395347890000000, 0.317746540000000, 0.746565015000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.895347890000000, 0.317746540000000, 0.746565015000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.104652110000000, 0.817746540000000, 0.003434985000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.604652110000000, 0.817746540000000, 0.003434985000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.104652110000000, 0.817746540000000, 0.503434985000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 48 coordinates: [ 0.604652110000000, 0.817746540000000, 0.503434985000000 ] mass: 137.327000 reduced_to: 45 - symbol: Sn # 49 coordinates: [ 0.157909505000000, 0.242500370000000, 0.195905555000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.657909505000000, 0.242500370000000, 0.195905555000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.157909505000000, 0.242500370000000, 0.695905555000000 ] mass: 118.710000 reduced_to: 49 - 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