# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54861cfa-81a4-4e7f-80c4-3faf9341f475/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 Sr(ScTe2)2 / Pnma (62) / materials id 18660](https://mdr.nims.go.jp/datasets/5fb147ee-3f2b-4251-a478-c978c13faf0c) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.067920740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.203431510000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.761209860000000, 0.750000000000000, 0.825511230000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.738790140000000, 0.250000000000000, 0.325511230000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.261209860000000, 0.750000000000000, 0.674488770000000 ] mass: 87.620000 - symbol: Te # 13 coordinates: [ 0.406471100000000, 0.750000000000000, 0.074614410000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.593528900000000, 0.250000000000000, 0.925385590000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.906471100000000, 0.750000000000000, 0.425385590000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.093528900000000, 0.250000000000000, 0.574614410000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.202550090000000, 0.750000000000000, 0.343712700000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.797449910000000, 0.250000000000000, 0.656287300000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.702550090000000, 0.750000000000000, 0.156287300000000 ] mass: 127.600000 - 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symbol: Te # 110 coordinates: [ 0.468904290000000, 0.312500000000000, 0.286375400000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.468904290000000, 0.562500000000000, 0.286375400000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.468904290000000, 0.812500000000000, 0.286375400000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (Sc) - [ 3.228232230000000, 0.000000000000000, 0.038163860000000 ] - [ 0.000000000000000, 5.632499970000000, 0.000000000000000 ] - [ -0.022752290000000, 0.000000000000000, 5.434023420000000 ]- # 2 (Sc) - [ 3.228232230000000, 0.000000000000000, 0.038163860000000 ] - [ 0.000000000000000, 5.632499970000000, 0.000000000000000 ] - [ -0.022752290000000, 0.000000000000000, 5.434023420000000 ]- # 3 (Sc) - [ 3.228232230000000, 0.000000000000000, -0.038163860000000 ] - [ 0.000000000000000, 5.632499970000000, 0.000000000000000 ] - [ 0.022752290000000, 0.000000000000000, 5.434023420000000 ]- # 4 (Sc) - [ 3.228232230000000, 0.000000000000000, -0.038163860000000 ] - [ 0.000000000000000, 5.632499970000000, 0.000000000000000 ] - [ 0.022752290000000, 0.000000000000000, 5.434023420000000 ]- # 5 (Sc) - [ 3.722537160000000, 0.000000000000000, 0.536565900000000 ] - [ 0.000000000000000, 5.884288790000000, 0.000000000000000 ] - [ 0.317943820000000, 0.000000000000000, 4.258361860000000 ]- # 6 (Sc) - [ 3.722537160000000, 0.000000000000000, 0.536565900000000 ] - [ 0.000000000000000, 5.884288790000000, 0.000000000000000 ] - [ 0.317943820000000, 0.000000000000000, 4.258361860000000 ]- # 7 (Sc) - [ 3.722537160000000, 0.000000000000000, -0.536565900000000 ] - [ 0.000000000000000, 5.884288790000000, 0.000000000000000 ] - [ -0.317943820000000, 0.000000000000000, 4.258361860000000 ]- # 8 (Sc) - [ 3.722537160000000, 0.000000000000000, -0.536565900000000 ] - [ 0.000000000000000, 5.884288790000000, 0.000000000000000 ] - [ -0.317943820000000, 0.000000000000000, 4.258361860000000 ]- # 9 (Sr) - [ 3.023269490000000, 0.000000000000000, -0.157662930000000 ] - [ 0.000000000000000, 2.553850630000000, 0.000000000000000 ] - [ 0.298693340000000, 0.000000000000000, 3.082583210000000 ]- # 10 (Sr) - [ 3.023269490000000, 0.000000000000000, -0.157662930000000 ] - [ 0.000000000000000, 2.553850630000000, 0.000000000000000 ] - [ 0.298693340000000, 0.000000000000000, 3.082583210000000 ]- # 11 (Sr) - [ 3.023269490000000, 0.000000000000000, 0.157662930000000 ] - [ 0.000000000000000, 2.553850630000000, 0.000000000000000 ] - [ -0.298693340000000, 0.000000000000000, 3.082583210000000 ]- # 12 (Sr) - [ 3.023269490000000, 0.000000000000000, 0.157662930000000 ] - [ 0.000000000000000, 2.553850630000000, 0.000000000000000 ] - [ -0.298693340000000, 0.000000000000000, 3.082583210000000 ]- # 13 (Te) - [ -2.280675030000000, 0.000000000000000, 0.235771740000000 ] - [ 0.000000000000000, -3.531691930000000, 0.000000000000000 ] - [ -0.388040290000000, 0.000000000000000, -2.943044290000000 ]- # 14 (Te) - [ -2.280675030000000, 0.000000000000000, 0.235771740000000 ] - [ 0.000000000000000, -3.531691930000000, 0.000000000000000 ] - [ -0.388040290000000, 0.000000000000000, -2.943044290000000 ]- # 15 (Te) - 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