# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/856bc883-cdf8-4114-ba7a-d22c501fc05f/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 Sr2AlH7 / C2/c (15) / materials id 697977](https://mdr.nims.go.jp/datasets/dd1b0451-7130-4063-9aa9-72e46054a0d8) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.633451840000000, -4.752946100000000, -0.006839825000000 ] # a - [ 6.633451840000000, 4.752946100000000, -0.006839825000000 ] # b - [ -3.341801290000000, 0.000000000000000, 7.087263650000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.075859760000000, 0.738131060000000, 0.480338190000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.261868940000000, 0.924140240000000, 0.019661810000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.924140240000000, 0.261868940000000, 0.519661810000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.738131060000000, 0.075859760000000, 0.980338190000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.566759150000000, 0.710108150000000, 0.474900820000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.289891850000000, 0.433240850000000, 0.025099180000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.433240850000000, 0.289891850000000, 0.525099180000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.710108150000000, 0.566759150000000, 0.974900820000000 ] mass: 87.620000 - symbol: Al # 9 coordinates: [ 0.971679800000000, 0.679130320000000, 0.804861030000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.320869680000000, 0.028320200000000, 0.695138970000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.028320200000000, 0.320869680000000, 0.195138970000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.679130320000000, 0.971679800000000, 0.304861030000000 ] mass: 26.981539 - symbol: H # 13 coordinates: [ 0.890273360000000, 0.599669380000000, 0.564724030000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.400330620000000, 0.109726640000000, 0.935275970000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.109726640000000, 0.400330620000000, 0.435275970000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.599669380000000, 0.890273360000000, 0.064724030000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.196856810000000, 0.613102150000000, 0.776461850000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.386897850000000, 0.803143190000000, 0.723538150000000 ] mass: 1.007940 - 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symbol: Sr # 4 coordinates: [ 0.906995410000000, 0.168864350000000, 0.980338190000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.138433650000000, 0.571674500000000, 0.474900820000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.361566350000000, 0.071674500000000, 0.025099180000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.361566350000000, 0.928325500000000, 0.525099180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.138433650000000, 0.428325500000000, 0.974900820000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.906995410000000, 0.831135650000000, 0.480338190000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.093004590000000, 0.831135650000000, 0.019661810000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 11 coordinates: [ 0.593004590000000, 0.668864350000000, 0.519661810000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 12 coordinates: [ 0.406995410000000, 0.668864350000000, 0.980338190000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 13 coordinates: [ 0.638433650000000, 0.071674500000000, 0.474900820000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.861566350000000, 0.571674500000000, 0.025099180000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 15 coordinates: [ 0.861566350000000, 0.428325500000000, 0.525099180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 16 coordinates: [ 0.638433650000000, 0.928325500000000, 0.974900820000000 ] mass: 87.620000 reduced_to: 8 - symbol: Al # 17 coordinates: [ 0.325405060000000, 0.353725260000000, 0.804861030000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.174594940000000, 0.853725260000000, 0.695138970000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.174594940000000, 0.146274740000000, 0.195138970000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.325405060000000, 0.646274740000000, 0.304861030000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.825405060000000, 0.853725260000000, 0.804861030000000 ] mass: 26.981539 reduced_to: 17 - 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symbol: H # 67 coordinates: [ 0.588849210000000, 0.663827620000000, 0.953820970000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 68 coordinates: [ 0.411150790000000, 0.663827620000000, 0.546179030000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 69 coordinates: [ 0.756004590000000, 0.002939070000000, 0.823922780000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 70 coordinates: [ 0.743995410000000, 0.502939070000000, 0.676077220000000 ] mass: 1.007940 reduced_to: 42 - symbol: H # 71 coordinates: [ 0.743995410000000, 0.497060930000000, 0.176077220000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 72 coordinates: [ 0.756004590000000, 0.997060930000000, 0.323922780000000 ] mass: 1.007940 reduced_to: 44 - symbol: H # 73 coordinates: [ 0.926026330000000, 0.961892040000000, 0.787818290000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 74 coordinates: [ 0.573973670000000, 0.461892040000000, 0.712181710000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 75 coordinates: [ 0.573973670000000, 0.538107960000000, 0.212181710000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 76 coordinates: [ 0.926026330000000, 0.038107960000000, 0.287818290000000 ] mass: 1.007940 reduced_to: 48 - symbol: H # 77 coordinates: [ 0.059444930000000, 0.601900400000000, 0.126370450000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 78 coordinates: [ 0.940555070000000, 0.601900400000000, 0.373629550000000 ] mass: 1.007940 reduced_to: 50 - symbol: H # 79 coordinates: [ 0.440555070000000, 0.898099600000000, 0.873629550000000 ] mass: 1.007940 reduced_to: 51 - symbol: H # 80 coordinates: [ 0.559444930000000, 0.898099600000000, 0.626370450000000 ] mass: 1.007940 reduced_to: 52supercell: lattice: - [ 13.266903680000000, 0.000000000000000, -0.013679650000000 ] # a - [ 0.000000000000000, 9.505892200000000, 0.000000000000000 ] # b - [ -3.341801290000000, 0.000000000000000, 7.087263650000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.406995410000000, 0.331135650000000, 0.480338190000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.593004590000000, 0.331135650000000, 0.019661810000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.093004590000000, 0.168864350000000, 0.519661810000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.906995410000000, 0.168864350000000, 0.980338190000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.138433650000000, 0.571674500000000, 0.474900820000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.361566350000000, 0.071674500000000, 0.025099180000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.361566350000000, 0.928325500000000, 0.525099180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.138433650000000, 0.428325500000000, 0.974900820000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.906995410000000, 0.831135650000000, 0.480338190000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.093004590000000, 0.831135650000000, 0.019661810000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 11 coordinates: [ 0.593004590000000, 0.668864350000000, 0.519661810000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 12 coordinates: [ 0.406995410000000, 0.668864350000000, 0.980338190000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 13 coordinates: [ 0.638433650000000, 0.071674500000000, 0.474900820000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.861566350000000, 0.571674500000000, 0.025099180000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 15 coordinates: [ 0.861566350000000, 0.428325500000000, 0.525099180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 16 coordinates: [ 0.638433650000000, 0.928325500000000, 0.974900820000000 ] mass: 87.620000 reduced_to: 8 - symbol: Al # 17 coordinates: [ 0.325405060000000, 0.353725260000000, 0.804861030000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.174594940000000, 0.853725260000000, 0.695138970000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.174594940000000, 0.146274740000000, 0.195138970000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.325405060000000, 0.646274740000000, 0.304861030000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.825405060000000, 0.853725260000000, 0.804861030000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.674594940000000, 0.353725260000000, 0.695138970000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 23 coordinates: [ 0.674594940000000, 0.646274740000000, 0.195138970000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 24 coordinates: [ 0.825405060000000, 0.146274740000000, 0.304861030000000 ] mass: 26.981539 reduced_to: 20 - symbol: H # 25 coordinates: [ 0.244971370000000, 0.354698010000000, 0.564724030000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.255028630000000, 0.854698010000000, 0.935275970000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.255028630000000, 0.145301990000000, 0.435275970000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.244971370000000, 0.645301990000000, 0.064724030000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.404979480000000, 0.208122670000000, 0.776461850000000 ] mass: 1.007940 reduced_to: 29 - 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