# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e137592-bc0b-4cde-ab6b-01a6bd7a65b0/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 ScBiO3 / Pnma (62) / materials id 756205](https://mdr.nims.go.jp/datasets/8e193e82-9b62-4c32-8775-d2b433be46ef) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.840794430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.992891740000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.462284070000000, 0.250000000000000, 0.885725560000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.171209586638371, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.125111165336514, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180657859090194 ] # c*unit_cell: lattice: - [ 5.840794430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.992891740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.535325200000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.048349090000000, 0.250000000000000, 0.011218020000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.548349090000000, 0.250000000000000, 0.488781980000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.451650910000000, 0.750000000000000, 0.511218020000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.951650910000000, 0.750000000000000, 0.988781980000000 ] mass: 208.980400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.537715930000000, 0.750000000000000, 0.114274440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.808344170000000, 0.054693500000000, 0.184677580000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.808344170000000, 0.445306500000000, 0.184677580000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.308344170000000, 0.054693500000000, 0.315322420000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.308344170000000, 0.445306500000000, 0.315322420000000 ] mass: 15.999400 reduced_to: 13 - 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symbol: Sc # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 9 - 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symbol: Bi # 28 coordinates: [ 0.725825455000000, 0.750000000000000, 0.755609010000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.475825455000000, 0.750000000000000, 0.494390990000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.975825455000000, 0.750000000000000, 0.494390990000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.475825455000000, 0.750000000000000, 0.994390990000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.975825455000000, 0.750000000000000, 0.994390990000000 ] mass: 208.980400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.268857965000000, 0.750000000000000, 0.057137220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.768857965000000, 0.750000000000000, 0.057137220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.268857965000000, 0.750000000000000, 0.557137220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.768857965000000, 0.750000000000000, 0.557137220000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 46 coordinates: [ 0.654172085000000, 0.054693500000000, 0.157661210000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.154172085000000, 0.054693500000000, 0.657661210000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.654172085000000, 0.054693500000000, 0.657661210000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.154172085000000, 0.445306500000000, 0.157661210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.654172085000000, 0.445306500000000, 0.157661210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.154172085000000, 0.445306500000000, 0.657661210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.654172085000000, 0.445306500000000, 0.657661210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.018857965000000, 0.750000000000000, 0.192862780000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.518857965000000, 0.750000000000000, 0.192862780000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.018857965000000, 0.750000000000000, 0.692862780000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.518857965000000, 0.750000000000000, 0.692862780000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.481142035000000, 0.250000000000000, 0.307137220000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.981142035000000, 0.250000000000000, 0.307137220000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.481142035000000, 0.250000000000000, 0.807137220000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.981142035000000, 0.250000000000000, 0.807137220000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.345827915000000, 0.554693500000000, 0.342338790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.845827915000000, 0.554693500000000, 0.342338790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.345827915000000, 0.554693500000000, 0.842338790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.845827915000000, 0.554693500000000, 0.842338790000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.345827915000000, 0.945306500000000, 0.342338790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.845827915000000, 0.945306500000000, 0.342338790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.345827915000000, 0.945306500000000, 0.842338790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.845827915000000, 0.945306500000000, 0.842338790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.095827915000000, 0.554693500000000, 0.407661210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.595827915000000, 0.554693500000000, 0.407661210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.095827915000000, 0.554693500000000, 0.907661210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.595827915000000, 0.554693500000000, 0.907661210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.095827915000000, 0.945306500000000, 0.407661210000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.595827915000000, 0.945306500000000, 0.407661210000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.095827915000000, 0.945306500000000, 0.907661210000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.595827915000000, 0.945306500000000, 0.907661210000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.231142035000000, 0.250000000000000, 0.442862780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.731142035000000, 0.250000000000000, 0.442862780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.231142035000000, 0.250000000000000, 0.942862780000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.731142035000000, 0.250000000000000, 0.942862780000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sc) - [ 4.221754420000000, -0.132617810000000, 0.554993320000000 ] - [ 0.036994920000000, 4.040512450000000, 0.407900740000000 ] - [ -0.002777840000000, -0.349561000000000, 4.113787070000000 ]- # 2 (Sc) - [ 4.221754420000000, 0.132617810000000, 0.554993320000000 ] - [ -0.036994920000000, 4.040512450000000, -0.407900740000000 ] - [ -0.002777840000000, 0.349561000000000, 4.113787070000000 ]- # 3 (Sc) - [ 4.221754420000000, -0.132617810000000, -0.554993320000000 ] - [ 0.036994920000000, 4.040512450000000, -0.407900740000000 ] - [ 0.002777840000000, 0.349561000000000, 4.113787070000000 ]- # 4 (Sc) - [ 4.221754420000000, 0.132617810000000, -0.554993320000000 ] - [ -0.036994920000000, 4.040512450000000, 0.407900740000000 ] - [ 0.002777840000000, -0.349561000000000, 4.113787070000000 ]- # 5 (Bi) - [ 4.794088120000000, 0.000000000000000, -0.033846340000000 ] - [ 0.000000000000000, 4.789716140000000, 0.000000000000000 ] - [ -0.667312620000000, 0.000000000000000, 5.026667250000000 ]- # 6 (Bi) - [ 4.794088120000000, 0.000000000000000, 0.033846340000000 ] - [ 0.000000000000000, 4.789716140000000, 0.000000000000000 ] - [ 0.667312620000000, 0.000000000000000, 5.026667250000000 ]- # 7 (Bi) - [ 4.794088120000000, 0.000000000000000, 0.033846340000000 ] - [ 0.000000000000000, 4.789716140000000, 0.000000000000000 ] - [ 0.667312620000000, 0.000000000000000, 5.026667250000000 ]- # 8 (Bi) - [ 4.794088120000000, 0.000000000000000, -0.033846340000000 ] - [ 0.000000000000000, 4.789716140000000, 0.000000000000000 ] - [ -0.667312620000000, 0.000000000000000, 5.026667250000000 ]- # 9 (O) - [ -2.417902790000000, 0.000000000000000, 0.811368350000000 ] - [ 0.000000000000000, -3.114538750000000, 0.000000000000000 ] - [ 0.668863540000000, 0.000000000000000, -3.280731240000000 ]- # 10 (O) - [ -3.298969880000000, -0.337270310000000, -0.084417500000000 ] - [ -0.444051710000000, -2.857844920000000, -0.015218270000000 ] - [ -0.057276870000000, -0.015379090000000, -2.929861540000000 ]- # 11 (O) - [ -3.298969880000000, 0.337270310000000, -0.084417500000000 ] - [ 0.444051710000000, -2.857844920000000, 0.015218270000000 ] - [ -0.057276870000000, 0.015379090000000, -2.929861540000000 ]- # 12 (O) - [ -3.298969880000000, -0.337270310000000, 0.084417500000000 ] - [ -0.444051710000000, -2.857844920000000, 0.015218270000000 ] - [ 0.057276870000000, 0.015379090000000, -2.929861540000000 ]- # 13 (O) - [ -3.298969880000000, 0.337270310000000, 0.084417500000000 ] - [ 0.444051710000000, -2.857844920000000, -0.015218270000000 ] - [ 0.057276870000000, -0.015379090000000, -2.929861540000000 ]- # 14 (O) - [ -2.417902790000000, 0.000000000000000, -0.811368350000000 ] - [ 0.000000000000000, -3.114538750000000, 0.000000000000000 ] - [ -0.668863540000000, 0.000000000000000, -3.280731240000000 ]- # 15 (O) - [ -2.417902790000000, 0.000000000000000, -0.811368350000000 ] - [ 0.000000000000000, -3.114538750000000, 0.000000000000000 ] - [ -0.668863540000000, 0.000000000000000, -3.280731240000000 ]- # 16 (O) - [ -3.298969880000000, 0.337270310000000, 0.084417500000000 ] - [ 0.444051710000000, -2.857844920000000, -0.015218270000000 ] - [ 0.057276870000000, -0.015379090000000, -2.929861540000000 ]- # 17 (O) - [ -3.298969880000000, -0.337270310000000, 0.084417500000000 ] - [ -0.444051710000000, -2.857844920000000, 0.015218270000000 ] - [ 0.057276870000000, 0.015379090000000, -2.929861540000000 ]- # 18 (O) - [ -3.298969880000000, 0.337270310000000, -0.084417500000000 ] - [ 0.444051710000000, -2.857844920000000, 0.015218270000000 ] - [ -0.057276870000000, 0.015379090000000, -2.929861540000000 ]- # 19 (O) - [ -3.298969880000000, -0.337270310000000, -0.084417500000000 ] - [ -0.444051710000000, -2.857844920000000, -0.015218270000000 ] - [ -0.057276870000000, -0.015379090000000, -2.929861540000000 ]- # 20 (O) - [ -2.417902790000000, 0.000000000000000, 0.811368350000000 ] - [ 0.000000000000000, -3.114538750000000, 0.000000000000000 ] - [ 0.668863540000000, 0.000000000000000, -3.280731240000000 ]dielectric_constant: - [ 6.560828060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.687616830000000, 0.000000000000000 ] - 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