# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/155d2524-5709-4c99-91bd-cf6d3d26718d/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 / P2_1/c (14) / materials id 768735](https://mdr.nims.go.jp/datasets/0aab3482-8134-4aea-82bb-4eebb7074c8b) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.626486999999999, 0.000000000000000, -0.230484750000000 ] # a - [ 0.000000000000000, 9.066180220000000, 0.000000000000000 ] # b - [ -10.388688849999999, 0.000000000000000, 15.498072600000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.791988100000000, 0.770514640000000, 0.414667260000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.156316220000000, 0.625404000000000, 0.763963250000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.843683780000000, 0.125404000000000, 0.736036750000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.208011900000000, 0.270514640000000, 0.085332740000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.791988100000000, 0.729485360000000, 0.914667260000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.156316220000000, 0.874596000000000, 0.263963250000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.843683780000000, 0.374596000000000, 0.236036750000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.208011900000000, 0.229485360000000, 0.585332740000000 ] mass: 137.327000 - symbol: Sr # 9 coordinates: [ 0.425868860000000, 0.798846600000000, 0.084351100000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.574131140000000, 0.298846600000000, 0.415648900000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.425868860000000, 0.701153400000000, 0.584351100000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.574131140000000, 0.201153400000000, 0.915648900000000 ] mass: 87.620000 - symbol: I # 13 coordinates: [ 0.534489700000000, 0.151276320000000, 0.084940420000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.193767140000000, 0.226505690000000, 0.772498750000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.141110930000000, 0.852850480000000, 0.610552760000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.277014060000000, 0.508299310000000, 0.965240410000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.898457870000000, 0.465319340000000, 0.560803030000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.554055470000000, 0.486235950000000, 0.253234840000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.445944530000000, 0.986235950000000, 0.246765160000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.722985940000000, 0.008299310000000, 0.534759590000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.101542130000000, 0.965319340000000, 0.939196970000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.858889070000000, 0.352850480000000, 0.889447240000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.806232860000000, 0.726505690000000, 0.727501250000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.465510300000000, 0.651276320000000, 0.415059580000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.534489700000000, 0.348723680000000, 0.584940420000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.193767140000000, 0.273494310000000, 0.272498750000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.141110930000000, 0.647149520000000, 0.110552760000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.898457870000000, 0.034680660000000, 0.060803030000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.277014060000000, 0.991700690000000, 0.465240410000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.554055470000000, 0.013764050000000, 0.753234840000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.445944530000000, 0.513764050000000, 0.746765160000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.101542130000000, 0.534680660000000, 0.439196970000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.722985940000000, 0.491700690000000, 0.034759590000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.858889070000000, 0.147149520000000, 0.389447240000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.806232860000000, 0.773494310000000, 0.227501250000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.465510300000000, 0.848723680000000, 0.915059580000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.095492850585809, 0.000000000000000, 0.064010895918471 ] # a* - [ 0.000000000000000, 0.110300035487272, 0.000000000000000 ] # b* - [ 0.001420153741831, 0.000000000000000, 0.065476111871036 ] # c*unit_cell: lattice: - [ 10.626486999999999, 0.000000000000000, -0.230484750000000 ] # a - [ 0.000000000000000, 9.066180220000000, 0.000000000000000 ] # b - [ -10.388688849999999, 0.000000000000000, 15.498072600000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.791988100000000, 0.770514640000000, 0.414667260000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.156316220000000, 0.625404000000000, 0.763963250000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.843683780000000, 0.125404000000000, 0.736036750000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.208011900000000, 0.270514640000000, 0.085332740000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.791988100000000, 0.729485360000000, 0.914667260000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.156316220000000, 0.874596000000000, 0.263963250000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.843683780000000, 0.374596000000000, 0.236036750000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.208011900000000, 0.229485360000000, 0.585332740000000 ] mass: 137.327000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.425868860000000, 0.798846600000000, 0.084351100000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.574131140000000, 0.298846600000000, 0.415648900000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.425868860000000, 0.701153400000000, 0.584351100000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.574131140000000, 0.201153400000000, 0.915648900000000 ] mass: 87.620000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.534489700000000, 0.151276320000000, 0.084940420000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.193767140000000, 0.226505690000000, 0.772498750000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.141110930000000, 0.852850480000000, 0.610552760000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.277014060000000, 0.508299310000000, 0.965240410000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.898457870000000, 0.465319340000000, 0.560803030000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.554055470000000, 0.486235950000000, 0.253234840000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.445944530000000, 0.986235950000000, 0.246765160000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.722985940000000, 0.008299310000000, 0.534759590000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.101542130000000, 0.965319340000000, 0.939196970000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.858889070000000, 0.352850480000000, 0.889447240000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.806232860000000, 0.726505690000000, 0.727501250000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.465510300000000, 0.651276320000000, 0.415059580000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.534489700000000, 0.348723680000000, 0.584940420000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.193767140000000, 0.273494310000000, 0.272498750000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.141110930000000, 0.647149520000000, 0.110552760000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.898457870000000, 0.034680660000000, 0.060803030000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.277014060000000, 0.991700690000000, 0.465240410000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.554055470000000, 0.013764050000000, 0.753234840000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.445944530000000, 0.513764050000000, 0.746765160000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.101542130000000, 0.534680660000000, 0.439196970000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.722985940000000, 0.491700690000000, 0.034759590000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.858889070000000, 0.147149520000000, 0.389447240000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.806232860000000, 0.773494310000000, 0.227501250000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.465510300000000, 0.848723680000000, 0.915059580000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 21.252973999999998, 0.000000000000000, -0.460969500000000 ] # a - [ 0.000000000000000, 18.132360439999999, 0.000000000000000 ] # b - [ -10.388688849999999, 0.000000000000000, 15.498072600000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.395994050000000, 0.385257320000000, 0.414667260000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.895994050000000, 0.385257320000000, 0.414667260000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.395994050000000, 0.885257320000000, 0.414667260000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.895994050000000, 0.885257320000000, 0.414667260000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.078158110000000, 0.312702000000000, 0.763963250000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.578158110000000, 0.312702000000000, 0.763963250000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.078158110000000, 0.812702000000000, 0.763963250000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.578158110000000, 0.812702000000000, 0.763963250000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.421841890000000, 0.062702000000000, 0.736036750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.921841890000000, 0.062702000000000, 0.736036750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.421841890000000, 0.562702000000000, 0.736036750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.921841890000000, 0.562702000000000, 0.736036750000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.104005950000000, 0.135257320000000, 0.085332740000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.604005950000000, 0.135257320000000, 0.085332740000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.104005950000000, 0.635257320000000, 0.085332740000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.604005950000000, 0.635257320000000, 0.085332740000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.395994050000000, 0.364742680000000, 0.914667260000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.895994050000000, 0.364742680000000, 0.914667260000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.395994050000000, 0.864742680000000, 0.914667260000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.895994050000000, 0.864742680000000, 0.914667260000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.078158110000000, 0.437298000000000, 0.263963250000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.578158110000000, 0.437298000000000, 0.263963250000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.078158110000000, 0.937298000000000, 0.263963250000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.578158110000000, 0.937298000000000, 0.263963250000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.421841890000000, 0.187298000000000, 0.236036750000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.921841890000000, 0.187298000000000, 0.236036750000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.421841890000000, 0.687298000000000, 0.236036750000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.921841890000000, 0.687298000000000, 0.236036750000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.104005950000000, 0.114742680000000, 0.585332740000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.604005950000000, 0.114742680000000, 0.585332740000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.104005950000000, 0.614742680000000, 0.585332740000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.604005950000000, 0.614742680000000, 0.585332740000000 ] mass: 137.327000 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.212934430000000, 0.399423300000000, 0.084351100000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.712934430000000, 0.399423300000000, 0.084351100000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.212934430000000, 0.899423300000000, 0.084351100000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.712934430000000, 0.899423300000000, 0.084351100000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.287065570000000, 0.149423300000000, 0.415648900000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.787065570000000, 0.149423300000000, 0.415648900000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.287065570000000, 0.649423300000000, 0.415648900000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.787065570000000, 0.649423300000000, 0.415648900000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.212934430000000, 0.350576700000000, 0.584351100000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.712934430000000, 0.350576700000000, 0.584351100000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.212934430000000, 0.850576700000000, 0.584351100000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.712934430000000, 0.850576700000000, 0.584351100000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.287065570000000, 0.100576700000000, 0.915648900000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.787065570000000, 0.100576700000000, 0.915648900000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.287065570000000, 0.600576700000000, 0.915648900000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 48 coordinates: [ 0.787065570000000, 0.600576700000000, 0.915648900000000 ] mass: 87.620000 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.267244850000000, 0.075638160000000, 0.084940420000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.767244850000000, 0.075638160000000, 0.084940420000000 ] mass: 126.904470 reduced_to: 49 - 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