# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/474830ae-3267-4fe4-9046-dc26b9e72e1c/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 Sr2SiCl2O3 / I4/m (87) / materials id 557304](https://mdr.nims.go.jp/datasets/82af51bd-87dd-4ebb-b923-478c9241a5db) ## 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: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -5.571948545000000, 5.571948545000000, 4.747351100000000 ] # a - [ 5.571948545000000, -5.571948545000000, 4.747351100000000 ] # b - [ 5.571948545000000, 5.571948545000000, -4.747351100000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.519996850000000, 0.851589870000000, 0.830582000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.310585150000000, 0.480003150000000, 0.331593020000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.689414850000000, 0.519996850000000, 0.668406980000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.021007870000000, 0.689414850000000, 0.169418000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.851589870000000, 0.021007870000000, 0.331593020000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.148410130000000, 0.978992130000000, 0.668406980000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.480003150000000, 0.148410130000000, 0.169418000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.978992130000000, 0.310585150000000, 0.830582000000000 ] mass: 87.620000 - symbol: Si # 9 coordinates: [ 0.316496490000000, 0.402973630000000, 0.719470120000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.402973630000000, 0.683503510000000, 0.086477140000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.597026370000000, 0.316496490000000, 0.913522860000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.683503510000000, 0.597026370000000, 0.280529880000000 ] mass: 28.085500 - symbol: Cl # 13 coordinates: [ 0.749432640000000, 0.899804880000000, 0.649237520000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.206211430000000, 0.206211430000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.899804880000000, 0.250567360000000, 0.150372240000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.793788570000000, 0.793788570000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.100195120000000, 0.749432640000000, 0.849627760000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 - 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symbol: Sr # 2 coordinates: [ 0.250505510000000, 0.081087510000000, 0.229497640000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.249494490000000, 0.418912490000000, 0.270502360000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.418912490000000, 0.750505510000000, 0.270502360000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.750505510000000, 0.581087510000000, 0.270502360000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.749494490000000, 0.918912490000000, 0.229497640000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.918912490000000, 0.250505510000000, 0.229497640000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.081087510000000, 0.749494490000000, 0.229497640000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.081087510000000, 0.749494490000000, 0.770502360000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.750505510000000, 0.581087510000000, 0.729497640000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 11 coordinates: [ 0.749494490000000, 0.918912490000000, 0.770502360000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 12 coordinates: [ 0.918912490000000, 0.250505510000000, 0.770502360000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 13 coordinates: [ 0.250505510000000, 0.081087510000000, 0.770502360000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.249494490000000, 0.418912490000000, 0.729497640000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 15 coordinates: [ 0.418912490000000, 0.750505510000000, 0.729497640000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 16 coordinates: [ 0.581087510000000, 0.249494490000000, 0.729497640000000 ] mass: 87.620000 reduced_to: 8 - symbol: Si # 17 coordinates: [ 0.402973630000000, 0.316496490000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.683503510000000, 0.402973630000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.816496490000000, 0.097026370000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.097026370000000, 0.183503510000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.902973630000000, 0.816496490000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.183503510000000, 0.902973630000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 23 coordinates: [ 0.316496490000000, 0.597026370000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.597026370000000, 0.683503510000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Cl # 25 coordinates: [ 0.899804880000000, 0.749432640000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.706211430000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.750567360000000, 0.399804880000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.793788570000000 ] mass: 35.453000 reduced_to: 28 - 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[ 11.143897089999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.143897089999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.989404400000002 ] # c points: - symbol: Sr # 1 coordinates: [ 0.581087510000000, 0.249494490000000, 0.135251180000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.581087510000000, 0.249494490000000, 0.635251180000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.250505510000000, 0.081087510000000, 0.114748820000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.250505510000000, 0.081087510000000, 0.614748820000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.249494490000000, 0.418912490000000, 0.135251180000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.249494490000000, 0.418912490000000, 0.635251180000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.418912490000000, 0.750505510000000, 0.135251180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.418912490000000, 0.750505510000000, 0.635251180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.750505510000000, 0.581087510000000, 0.135251180000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.750505510000000, 0.581087510000000, 0.635251180000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.749494490000000, 0.918912490000000, 0.114748820000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.749494490000000, 0.918912490000000, 0.614748820000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.918912490000000, 0.250505510000000, 0.114748820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.918912490000000, 0.250505510000000, 0.614748820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.081087510000000, 0.749494490000000, 0.114748820000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.081087510000000, 0.749494490000000, 0.614748820000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 17 coordinates: [ 0.081087510000000, 0.749494490000000, 0.385251180000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.081087510000000, 0.749494490000000, 0.885251180000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.750505510000000, 0.581087510000000, 0.364748820000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 20 coordinates: [ 0.750505510000000, 0.581087510000000, 0.864748820000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 21 coordinates: [ 0.749494490000000, 0.918912490000000, 0.385251180000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 22 coordinates: [ 0.749494490000000, 0.918912490000000, 0.885251180000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 23 coordinates: [ 0.918912490000000, 0.250505510000000, 0.385251180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 24 coordinates: [ 0.918912490000000, 0.250505510000000, 0.885251180000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 25 coordinates: [ 0.250505510000000, 0.081087510000000, 0.385251180000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 26 coordinates: [ 0.250505510000000, 0.081087510000000, 0.885251180000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 27 coordinates: [ 0.249494490000000, 0.418912490000000, 0.364748820000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 28 coordinates: [ 0.249494490000000, 0.418912490000000, 0.864748820000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 29 coordinates: [ 0.418912490000000, 0.750505510000000, 0.364748820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 30 coordinates: [ 0.418912490000000, 0.750505510000000, 0.864748820000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 31 coordinates: [ 0.581087510000000, 0.249494490000000, 0.364748820000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 32 coordinates: [ 0.581087510000000, 0.249494490000000, 0.864748820000000 ] mass: 87.620000 reduced_to: 15 - symbol: Si # 33 coordinates: [ 0.402973630000000, 0.316496490000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.402973630000000, 0.316496490000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.683503510000000, 0.402973630000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.683503510000000, 0.402973630000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.816496490000000, 0.097026370000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.816496490000000, 0.097026370000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.097026370000000, 0.183503510000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.097026370000000, 0.183503510000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.902973630000000, 0.816496490000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.902973630000000, 0.816496490000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.183503510000000, 0.902973630000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 35 - 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