# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d87b9db-5403-40e2-a129-84e81e98f31d/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 SiO2 / P4/mcc (124) / materials id 600006](https://mdr.nims.go.jp/datasets/04949fc1-e250-4ec0-9f79-da98dcd48f75) ## 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: "P4/mcc" number: 124 Hall_symbol: "-P 4 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.525400130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.525400130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.044751690000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.249172920000000, 0.426976210000000, 0.108301810000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.573023790000000, 0.249172920000000, 0.108301810000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.426976210000000, 0.750827080000000, 0.108301810000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.249172920000000, 0.573023790000000, 0.391698190000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.750827080000000, 0.426976210000000, 0.391698190000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.750827080000000, 0.573023790000000, 0.108301810000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.426976210000000, 0.249172920000000, 0.391698190000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.573023790000000, 0.750827080000000, 0.391698190000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.750827080000000, 0.573023790000000, 0.891698190000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.426976210000000, 0.750827080000000, 0.891698190000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.573023790000000, 0.249172920000000, 0.891698190000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.750827080000000, 0.426976210000000, 0.608301810000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.249172920000000, 0.573023790000000, 0.608301810000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.249172920000000, 0.426976210000000, 0.891698190000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.573023790000000, 0.750827080000000, 0.608301810000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.426976210000000, 0.249172920000000, 0.608301810000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: O # 21 coordinates: [ 0.108727210000000, 0.611181340000000, 0.317488050000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.388818660000000, 0.108727210000000, 0.317488050000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.611181340000000, 0.891272790000000, 0.317488050000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.108727210000000, 0.388818660000000, 0.182511950000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.891272790000000, 0.611181340000000, 0.182511950000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.891272790000000, 0.388818660000000, 0.317488050000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.611181340000000, 0.108727210000000, 0.182511950000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.388818660000000, 0.891272790000000, 0.182511950000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.891272790000000, 0.388818660000000, 0.682511950000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.611181340000000, 0.891272790000000, 0.682511950000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.388818660000000, 0.108727210000000, 0.682511950000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.891272790000000, 0.611181340000000, 0.817488050000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.108727210000000, 0.388818660000000, 0.817488050000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.108727210000000, 0.611181340000000, 0.682511950000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.388818660000000, 0.891272790000000, 0.817488050000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.611181340000000, 0.108727210000000, 0.817488050000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.185055210000000, 0.407144870000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.592855130000000, 0.185055210000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.407144870000000, 0.814944790000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.185055210000000, 0.592855130000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.814944790000000, 0.407144870000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.814944790000000, 0.592855130000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.407144870000000, 0.185055210000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.592855130000000, 0.814944790000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.393674110000000, 0.307159520000000, 0.126131790000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.692840480000000, 0.393674110000000, 0.126131790000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.307159520000000, 0.606325890000000, 0.126131790000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.393674110000000, 0.692840480000000, 0.373868210000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.606325890000000, 0.307159520000000, 0.373868210000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.606325890000000, 0.692840480000000, 0.126131790000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.307159520000000, 0.393674110000000, 0.373868210000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.692840480000000, 0.606325890000000, 0.373868210000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.606325890000000, 0.692840480000000, 0.873868210000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.307159520000000, 0.606325890000000, 0.873868210000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.692840480000000, 0.393674110000000, 0.873868210000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.606325890000000, 0.307159520000000, 0.626131790000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.393674110000000, 0.692840480000000, 0.626131790000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.393674110000000, 0.307159520000000, 0.873868210000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.692840480000000, 0.606325890000000, 0.626131790000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.307159520000000, 0.393674110000000, 0.626131790000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.117296547346922, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117296547346922, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.071200974005970 ] # c*unit_cell: lattice: - [ 8.525400130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.525400130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.044751690000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.249172920000000, 0.426976210000000, 0.108301810000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.573023790000000, 0.249172920000000, 0.108301810000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.426976210000000, 0.750827080000000, 0.108301810000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.249172920000000, 0.573023790000000, 0.391698190000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.750827080000000, 0.426976210000000, 0.391698190000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.750827080000000, 0.573023790000000, 0.108301810000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.426976210000000, 0.249172920000000, 0.391698190000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.573023790000000, 0.750827080000000, 0.391698190000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.750827080000000, 0.573023790000000, 0.891698190000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.426976210000000, 0.750827080000000, 0.891698190000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.573023790000000, 0.249172920000000, 0.891698190000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.750827080000000, 0.426976210000000, 0.608301810000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.249172920000000, 0.573023790000000, 0.608301810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.249172920000000, 0.426976210000000, 0.891698190000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.573023790000000, 0.750827080000000, 0.608301810000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.426976210000000, 0.249172920000000, 0.608301810000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.108727210000000, 0.611181340000000, 0.317488050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.388818660000000, 0.108727210000000, 0.317488050000000 ] mass: 15.999400 reduced_to: 22 - 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symbol: O # 41 coordinates: [ 0.814944790000000, 0.407144870000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.814944790000000, 0.592855130000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.407144870000000, 0.185055210000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.592855130000000, 0.814944790000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.393674110000000, 0.307159520000000, 0.126131790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.692840480000000, 0.393674110000000, 0.126131790000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.307159520000000, 0.606325890000000, 0.126131790000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.393674110000000, 0.692840480000000, 0.373868210000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.606325890000000, 0.307159520000000, 0.373868210000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 59 coordinates: [ 0.692840480000000, 0.606325890000000, 0.626131790000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.307159520000000, 0.393674110000000, 0.626131790000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 8.525400130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.525400130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.044751690000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.249172920000000, 0.426976210000000, 0.108301810000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.573023790000000, 0.249172920000000, 0.108301810000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.426976210000000, 0.750827080000000, 0.108301810000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.249172920000000, 0.573023790000000, 0.391698190000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.750827080000000, 0.426976210000000, 0.391698190000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.750827080000000, 0.573023790000000, 0.108301810000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.426976210000000, 0.249172920000000, 0.391698190000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.573023790000000, 0.750827080000000, 0.391698190000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.750827080000000, 0.573023790000000, 0.891698190000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.426976210000000, 0.750827080000000, 0.891698190000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.573023790000000, 0.249172920000000, 0.891698190000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.750827080000000, 0.426976210000000, 0.608301810000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.249172920000000, 0.573023790000000, 0.608301810000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.249172920000000, 0.426976210000000, 0.891698190000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.573023790000000, 0.750827080000000, 0.608301810000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.426976210000000, 0.249172920000000, 0.608301810000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.108727210000000, 0.611181340000000, 0.317488050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.388818660000000, 0.108727210000000, 0.317488050000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.611181340000000, 0.891272790000000, 0.317488050000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.108727210000000, 0.388818660000000, 0.182511950000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.891272790000000, 0.611181340000000, 0.182511950000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.891272790000000, 0.388818660000000, 0.317488050000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.611181340000000, 0.108727210000000, 0.182511950000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.388818660000000, 0.891272790000000, 0.182511950000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.891272790000000, 0.388818660000000, 0.682511950000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.611181340000000, 0.891272790000000, 0.682511950000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.388818660000000, 0.108727210000000, 0.682511950000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.891272790000000, 0.611181340000000, 0.817488050000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.108727210000000, 0.388818660000000, 0.817488050000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.108727210000000, 0.611181340000000, 0.682511950000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.388818660000000, 0.891272790000000, 0.817488050000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.611181340000000, 0.108727210000000, 0.817488050000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.185055210000000, 0.407144870000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.592855130000000, 0.185055210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.407144870000000, 0.814944790000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.185055210000000, 0.592855130000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.814944790000000, 0.407144870000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - 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