# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80d8d4a1-a437-4b0d-abf0-59f31bf554d5/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 Y2Be2SiO7 / P-42_1m (113) / materials id 6655](https://mdr.nims.go.jp/datasets/373eadec-f3cf-4563-adb3-935ba937b005) ## 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: "P-42_1m" number: 113 Hall_symbol: "P -4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.268570790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.268570790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.741332010000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.637483840000000, 0.137483840000000, 0.041586780000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.862516160000000, 0.637483840000000, 0.958413220000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.137483840000000, 0.362516160000000, 0.958413220000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.362516160000000, 0.862516160000000, 0.041586780000000 ] mass: 9.012182 - symbol: O # 5 coordinates: [ 0.163016450000000, 0.918058400000000, 0.202425330000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.918058400000000, 0.836983550000000, 0.797574670000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.081941600000000, 0.163016450000000, 0.797574670000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.836983550000000, 0.081941600000000, 0.202425330000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.336983550000000, 0.418058400000000, 0.797574670000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.663016450000000, 0.581941600000000, 0.797574670000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.418058400000000, 0.663016450000000, 0.202425330000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.581941600000000, 0.336983550000000, 0.202425330000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.858513470000000, 0.641486530000000, 0.292717240000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.641486530000000, 0.141486530000000, 0.707282760000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.358513470000000, 0.858513470000000, 0.707282760000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.141486530000000, 0.358513470000000, 0.292717240000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.816562690000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.183437310000000 ] mass: 15.999400 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Y # 21 coordinates: [ 0.341306470000000, 0.158693530000000, 0.506933740000000 ] mass: 88.905850 - symbol: Y # 22 coordinates: [ 0.158693530000000, 0.658693530000000, 0.493066260000000 ] mass: 88.905850 - symbol: Y # 23 coordinates: [ 0.841306470000000, 0.341306470000000, 0.493066260000000 ] mass: 88.905850 - symbol: Y # 24 coordinates: [ 0.658693530000000, 0.841306470000000, 0.506933740000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.137578628439003, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137578628439003, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.210911194974511 ] # c*unit_cell: lattice: - [ 7.268570790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.268570790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.741332010000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.637483840000000, 0.137483840000000, 0.041586780000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.862516160000000, 0.637483840000000, 0.958413220000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.137483840000000, 0.362516160000000, 0.958413220000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.362516160000000, 0.862516160000000, 0.041586780000000 ] mass: 9.012182 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.163016450000000, 0.918058400000000, 0.202425330000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.918058400000000, 0.836983550000000, 0.797574670000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.081941600000000, 0.163016450000000, 0.797574670000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.836983550000000, 0.081941600000000, 0.202425330000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.336983550000000, 0.418058400000000, 0.797574670000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.663016450000000, 0.581941600000000, 0.797574670000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.418058400000000, 0.663016450000000, 0.202425330000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.581941600000000, 0.336983550000000, 0.202425330000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.858513470000000, 0.641486530000000, 0.292717240000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.641486530000000, 0.141486530000000, 0.707282760000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.358513470000000, 0.858513470000000, 0.707282760000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.141486530000000, 0.358513470000000, 0.292717240000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.816562690000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.183437310000000 ] mass: 15.999400 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: Y # 21 coordinates: [ 0.341306470000000, 0.158693530000000, 0.506933740000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.158693530000000, 0.658693530000000, 0.493066260000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 23 coordinates: [ 0.841306470000000, 0.341306470000000, 0.493066260000000 ] mass: 88.905850 reduced_to: 23 - symbol: Y # 24 coordinates: [ 0.658693530000000, 0.841306470000000, 0.506933740000000 ] mass: 88.905850 reduced_to: 24supercell: lattice: - [ 7.268570790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.268570790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.482664020000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.637483840000000, 0.137483840000000, 0.020793390000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.637483840000000, 0.137483840000000, 0.520793390000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.862516160000000, 0.637483840000000, 0.479206610000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.862516160000000, 0.637483840000000, 0.979206610000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 5 coordinates: [ 0.137483840000000, 0.362516160000000, 0.479206610000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.137483840000000, 0.362516160000000, 0.979206610000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.362516160000000, 0.862516160000000, 0.020793390000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.362516160000000, 0.862516160000000, 0.520793390000000 ] mass: 9.012182 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.163016450000000, 0.918058400000000, 0.101212665000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.163016450000000, 0.918058400000000, 0.601212665000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.918058400000000, 0.836983550000000, 0.398787335000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.918058400000000, 0.836983550000000, 0.898787335000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.081941600000000, 0.163016450000000, 0.398787335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.081941600000000, 0.163016450000000, 0.898787335000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.836983550000000, 0.081941600000000, 0.101212665000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.836983550000000, 0.081941600000000, 0.601212665000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.336983550000000, 0.418058400000000, 0.398787335000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.336983550000000, 0.418058400000000, 0.898787335000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.663016450000000, 0.581941600000000, 0.398787335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.663016450000000, 0.581941600000000, 0.898787335000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.418058400000000, 0.663016450000000, 0.101212665000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.418058400000000, 0.663016450000000, 0.601212665000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.581941600000000, 0.336983550000000, 0.101212665000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.581941600000000, 0.336983550000000, 0.601212665000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.858513470000000, 0.641486530000000, 0.146358620000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.858513470000000, 0.641486530000000, 0.646358620000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.641486530000000, 0.141486530000000, 0.353641380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.641486530000000, 0.141486530000000, 0.853641380000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.358513470000000, 0.858513470000000, 0.353641380000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.358513470000000, 0.858513470000000, 0.853641380000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.141486530000000, 0.358513470000000, 0.146358620000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.141486530000000, 0.358513470000000, 0.646358620000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.408281345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.908281345000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.091718655000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.591718655000000 ] mass: 15.999400 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Y # 41 coordinates: [ 0.341306470000000, 0.158693530000000, 0.253466870000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 42 coordinates: [ 0.341306470000000, 0.158693530000000, 0.753466870000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 43 coordinates: [ 0.158693530000000, 0.658693530000000, 0.246533130000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 44 coordinates: [ 0.158693530000000, 0.658693530000000, 0.746533130000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 45 coordinates: [ 0.841306470000000, 0.341306470000000, 0.246533130000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 46 coordinates: [ 0.841306470000000, 0.341306470000000, 0.746533130000000 ] mass: 88.905850 reduced_to: 45 - symbol: Y # 47 coordinates: [ 0.658693530000000, 0.841306470000000, 0.253466870000000 ] mass: 88.905850 reduced_to: 47 - symbol: Y # 48 coordinates: [ 0.658693530000000, 0.841306470000000, 0.753466870000000 ] mass: 88.905850 reduced_to: 47born_effective_charge:- # 1 (Be) - [ 1.641580730000000, -0.026387890000000, 0.010419110000000 ] - [ -0.026387890000000, 1.641580730000000, 0.010419110000000 ] - [ -0.123350770000000, -0.123350770000000, 2.042523130000000 ]- # 2 (Be) - [ 1.641580730000000, 0.026387890000000, 0.010419110000000 ] - [ 0.026387890000000, 1.641580730000000, -0.010419110000000 ] - [ -0.123350770000000, 0.123350770000000, 2.042523130000000 ]- # 3 (Be) - [ 1.641580730000000, 0.026387890000000, -0.010419110000000 ] - [ 0.026387890000000, 1.641580730000000, 0.010419110000000 ] - [ 0.123350770000000, -0.123350770000000, 2.042523130000000 ]- # 4 (Be) - [ 1.641580730000000, -0.026387890000000, -0.010419110000000 ] - [ -0.026387890000000, 1.641580730000000, -0.010419110000000 ] - [ 0.123350770000000, 0.123350770000000, 2.042523130000000 ]- # 5 (O) - [ -2.098777610000000, 0.126350910000000, -0.215286850000000 ] - [ 0.202792200000000, -1.905681590000000, 0.300923580000000 ] - [ -0.286414260000000, 0.260308030000000, -1.913034320000000 ]- # 6 (O) - [ -1.905681590000000, -0.202792200000000, -0.300923580000000 ] - [ -0.126350910000000, -2.098777610000000, -0.215286850000000 ] - [ -0.260308030000000, -0.286414260000000, -1.913034320000000 ]- # 7 (O) - [ -1.905681590000000, -0.202792200000000, 0.300923580000000 ] - [ -0.126350910000000, -2.098777610000000, 0.215286850000000 ] - [ 0.260308030000000, 0.286414260000000, -1.913034320000000 ]- # 8 (O) - [ -2.098777610000000, 0.126350910000000, 0.215286850000000 ] - [ 0.202792200000000, -1.905681590000000, -0.300923580000000 ] - [ 0.286414260000000, -0.260308030000000, -1.913034320000000 ]- # 9 (O) - [ -2.098777610000000, -0.126350910000000, -0.215286850000000 ] - [ -0.202792200000000, -1.905681590000000, -0.300923580000000 ] - [ -0.286414260000000, -0.260308030000000, -1.913034320000000 ]- # 10 (O) - [ -2.098777610000000, -0.126350910000000, 0.215286850000000 ] - [ -0.202792200000000, -1.905681590000000, 0.300923580000000 ] - [ 0.286414260000000, 0.260308030000000, -1.913034320000000 ]- # 11 (O) - [ -1.905681590000000, 0.202792200000000, 0.300923580000000 ] - [ 0.126350910000000, -2.098777610000000, -0.215286850000000 ] - [ 0.260308030000000, -0.286414260000000, -1.913034320000000 ]- # 12 (O) - [ -1.905681590000000, 0.202792200000000, -0.300923580000000 ] - [ 0.126350910000000, -2.098777610000000, 0.215286850000000 ] - [ -0.260308030000000, 0.286414260000000, -1.913034320000000 ]- # 13 (O) - [ -2.154428190000000, 0.264888950000000, -0.004268250000000 ] - [ 0.264888950000000, -2.154428190000000, 0.004268250000000 ] - [ -0.004424460000000, 0.004424460000000, -2.215017330000000 ]- # 14 (O) - [ -2.154428190000000, -0.264888950000000, -0.004268250000000 ] - [ -0.264888950000000, -2.154428190000000, -0.004268250000000 ] - [ -0.004424460000000, -0.004424460000000, -2.215017330000000 ]- # 15 (O) - [ -2.154428190000000, -0.264888950000000, 0.004268250000000 ] - [ -0.264888950000000, -2.154428190000000, 0.004268250000000 ] - [ 0.004424460000000, 0.004424460000000, -2.215017330000000 ]- # 16 (O) - [ -2.154428190000000, 0.264888950000000, 0.004268250000000 ] - [ 0.264888950000000, -2.154428190000000, -0.004268250000000 ] - [ 0.004424460000000, -0.004424460000000, -2.215017330000000 ]- # 17 (O) - [ -2.037549200000000, 0.034981600000000, 0.000000000000000 ] - [ 0.034981600000000, -2.037549200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.159943800000000 ]- # 18 (O) - [ -2.037549200000000, -0.034981600000000, 0.000000000000000 ] - [ -0.034981600000000, -2.037549200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.159943800000000 ]- # 19 (Si) - [ 3.371922120000000, -0.099457370000000, 0.000000000000000 ] - [ 0.099457370000000, 3.371922120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.332003710000000 ]- # 20 (Si) - [ 3.371922120000000, 0.099457370000000, 0.000000000000000 ] - [ -0.099457370000000, 3.371922120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.332003710000000 ]- # 21 (Y) - [ 3.850120200000000, -0.445821450000000, -0.077141280000000 ] - [ -0.445821450000000, 3.850120200000000, 0.077141280000000 ] - [ -0.193191360000000, 0.193191360000000, 3.412532890000000 ]- # 22 (Y) - [ 3.850120200000000, 0.445821450000000, -0.077141280000000 ] - [ 0.445821450000000, 3.850120200000000, -0.077141280000000 ] - [ -0.193191360000000, -0.193191360000000, 3.412532890000000 ]- # 23 (Y) - [ 3.850120200000000, 0.445821450000000, 0.077141280000000 ] - [ 0.445821450000000, 3.850120200000000, 0.077141280000000 ] - [ 0.193191360000000, 0.193191360000000, 3.412532890000000 ]- # 24 (Y) - [ 3.850120200000000, -0.445821450000000, 0.077141280000000 ] - [ -0.445821450000000, 3.850120200000000, -0.077141280000000 ] - [ 0.193191360000000, -0.193191360000000, 3.412532890000000 ]dielectric_constant: - [ 3.701162570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.701162570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.540150930000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1556620400000000, -0.0286108100000000, 0.0192365500000000 ] - [ 0.0002220200000000, 0.0000146200000000, -0.0002227000000000 ] - [ -0.0006283000000000, 0.0000120800000000, -0.0001228600000000 ] - [ -0.0019323900000000, -0.0021430600000000, 0.0006238900000000 ] - [ 0.0006902600000000, -0.0000128100000000, -0.0002035400000000 ] - [ 0.0046581900000000, 0.0021525500000000, 0.0000612800000000 ] - [ 0.0110713200000000, 0.0084117600000000, 0.0018184400000000 ] - [ -0.0000595400000000, -0.0004122600000000, -0.0008820200000000 ] - [ -0.0111379600000000, 0.0031730600000000, 0.0000522600000000 ] - [ -0.0004744900000000, 0.0003410600000000, 0.0002613400000000 ] - [ 0.0009457600000000, 0.0007194100000000, -0.0004664200000000 ] - [ -0.0016066500000000, 0.0051320000000000, 0.0046681900000000 ] - [ -0.0019913700000000, -0.0002972600000000, -0.0004026100000000 ] - 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