# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b0754fb-8132-4b92-af0d-5e7334648be4/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 Ba2SrI6 / P4_2/mnm (136) / materials id 752397](https://mdr.nims.go.jp/datasets/d54582fc-c350-47c2-ac48-2f4d7f12aa31) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.820716390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.820716390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.408047209999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833434100000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166565900000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333434100000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666565900000000 ] mass: 137.327000 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: I # 7 coordinates: [ 0.204389570000000, 0.795610430000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.192160950000000, 0.807839050000000, 0.659501540000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.192160950000000, 0.807839050000000, 0.340498460000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.307839050000000, 0.307839050000000, 0.840498460000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.307839050000000, 0.307839050000000, 0.159501540000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.295610430000000, 0.295610430000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.704389570000000, 0.704389570000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.692160950000000, 0.692160950000000, 0.159501540000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.692160950000000, 0.692160950000000, 0.840498460000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.807839050000000, 0.192160950000000, 0.340498460000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.807839050000000, 0.192160950000000, 0.659501540000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.795610430000000, 0.204389570000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.127865524094270, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127865524094270, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.064901151091424 ] # c*unit_cell: lattice: - [ 7.820716390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.820716390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.408047209999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833434100000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166565900000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333434100000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666565900000000 ] mass: 137.327000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.204389570000000, 0.795610430000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.192160950000000, 0.807839050000000, 0.659501540000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.192160950000000, 0.807839050000000, 0.340498460000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.307839050000000, 0.307839050000000, 0.840498460000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.307839050000000, 0.307839050000000, 0.159501540000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.295610430000000, 0.295610430000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.704389570000000, 0.704389570000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.692160950000000, 0.692160950000000, 0.159501540000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.692160950000000, 0.692160950000000, 0.840498460000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.807839050000000, 0.192160950000000, 0.340498460000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.807839050000000, 0.192160950000000, 0.659501540000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.795610430000000, 0.204389570000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 15.641432780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.641432780000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.816094419999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416717050000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416717050000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416717050000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416717050000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916717050000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916717050000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916717050000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916717050000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083282950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083282950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083282950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083282950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583282950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583282950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583282950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583282950000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166717050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166717050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166717050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166717050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666717050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666717050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666717050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666717050000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333282950000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333282950000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333282950000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333282950000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833282950000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833282950000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833282950000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833282950000000 ] mass: 137.327000 reduced_to: 25 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.102194785000000, 0.397805215000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.602194785000000, 0.397805215000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.102194785000000, 0.897805215000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.602194785000000, 0.897805215000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.102194785000000, 0.397805215000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.602194785000000, 0.397805215000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.102194785000000, 0.897805215000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.602194785000000, 0.897805215000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.096080475000000, 0.403919525000000, 0.329750770000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.596080475000000, 0.403919525000000, 0.329750770000000 ] mass: 126.904470 reduced_to: 57 - 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symbol: I # 104 coordinates: [ 0.852194785000000, 0.852194785000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.346080475000000, 0.346080475000000, 0.079750770000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.846080475000000, 0.346080475000000, 0.079750770000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.346080475000000, 0.846080475000000, 0.079750770000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.846080475000000, 0.846080475000000, 0.079750770000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.346080475000000, 0.346080475000000, 0.579750770000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.846080475000000, 0.346080475000000, 0.579750770000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.346080475000000, 0.846080475000000, 0.579750770000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.846080475000000, 0.846080475000000, 0.579750770000000 ] mass: 126.904470 reduced_to: 105 - 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