# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02220461-fc56-4f20-9c09-0f38dcc8063e/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 Sr2LaTa3O11 / Immm (71) / materials id 557028](https://mdr.nims.go.jp/datasets/247615bd-4695-4bea-b8fc-5196616850d6) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.971809520000000, 2.844513265000000, 10.795732855000001 ] # a - [ 1.971809520000000, -2.844513265000000, 10.795732855000001 ] # b - [ 1.971809520000000, 2.844513265000000, -10.795732855000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.205461870000000, 0.205461870000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.794538130000000, 0.794538130000000, 0.000000000000000 ] mass: 87.620000 - symbol: La # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: Ta # 4 coordinates: [ 0.634977050000000, 0.634977050000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 5 coordinates: [ 0.365022950000000, 0.365022950000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 - symbol: O # 7 coordinates: [ 0.324118030000000, 0.559423010000000, 0.764695020000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.794727990000000, 0.559423010000000, 0.235304980000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.066152620000000, 0.305085400000000, 0.761067220000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.455981820000000, 0.694914600000000, 0.761067220000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.675881970000000, 0.440576990000000, 0.235304980000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.205272010000000, 0.440576990000000, 0.764695020000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.619735860000000, 0.119735860000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.380264140000000, 0.880264140000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.933847380000000, 0.694914600000000, 0.238932780000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.544018180000000, 0.305085400000000, 0.238932780000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.175776997123619, 0.046314595471712 ] # a* - [ 0.253574189052500, 0.000000000000000, 0.046314595471712 ] # b* - [ 0.253574189052500, 0.175776997123619, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.943619040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.689026530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.591465710000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.294538130000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.705461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.794538130000000 ] mass: 87.620000 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 5 - 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symbol: O # 34 coordinates: [ 0.500000000000000, 0.738932780000000, 0.805085400000000 ] mass: 15.999400 reduced_to: 23supercell: lattice: - [ 7.887238080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.378053059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.591465710000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.205461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.205461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.205461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.294538130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.294538130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.294538130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.294538130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.705461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.705461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.705461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.705461870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.794538130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.794538130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.794538130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.794538130000000 ] mass: 87.620000 reduced_to: 5 - symbol: La # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: Ta # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.134977050000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.134977050000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.134977050000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.134977050000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.365022950000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.365022950000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.365022950000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.365022950000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 33 - symbol: Ta # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.634977050000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.634977050000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.634977050000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.634977050000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.865022950000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.865022950000000 ] mass: 180.947880 reduced_to: 29 - 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