# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b5ef25c-7d31-4a7e-be7d-1e2eb9ca74fe/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 / Cmcm (63) / materials id 600029](https://mdr.nims.go.jp/datasets/50e53815-94f4-4430-ade5-bc10639f0573) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.628650890000000, -7.071943530000000, 0.000000000000000 ] # a - [ 2.628650890000000, 7.071943530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.251758330000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.742147860000000, 0.257852140000000, 0.553788110000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.257852140000000, 0.742147860000000, 0.446211890000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.742147860000000, 0.257852140000000, 0.946211890000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.257852140000000, 0.742147860000000, 0.053788110000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.928453730000000, 0.071546270000000, 0.657654650000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.071546270000000, 0.928453730000000, 0.342345350000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.928453730000000, 0.071546270000000, 0.842345350000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.071546270000000, 0.928453730000000, 0.157654650000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.528553450000000, 0.471446550000000, 0.590789430000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.471446550000000, 0.528553450000000, 0.409210570000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.528553450000000, 0.471446550000000, 0.909210570000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.471446550000000, 0.528553450000000, 0.090789430000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.825628010000000, 0.174371990000000, 0.617193700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.174371990000000, 0.825628010000000, 0.382806300000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.825628010000000, 0.174371990000000, 0.882806300000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.174371990000000, 0.825628010000000, 0.117193700000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - 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[ 0.000000000000000, 0.000000000000000, 0.057965105983490 ] # c*unit_cell: lattice: - [ 5.257301780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.143887060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.251758330000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.757852140000000, 0.553788110000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.742147860000000, 0.446211890000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.757852140000000, 0.946211890000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.742147860000000, 0.053788110000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.571546270000000, 0.657654650000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.928453730000000, 0.342345350000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.500000000000000, 0.571546270000000, 0.842345350000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.928453730000000, 0.157654650000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.500000000000000, 0.971446550000000, 0.590789430000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.528553450000000, 0.409210570000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.500000000000000, 0.971446550000000, 0.909210570000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.000000000000000, 0.528553450000000, 0.090789430000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.257852140000000, 0.553788110000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.242147860000000, 0.446211890000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.257852140000000, 0.946211890000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.242147860000000, 0.053788110000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.071546270000000, 0.657654650000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.428453730000000, 0.342345350000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.071546270000000, 0.842345350000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.428453730000000, 0.157654650000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.471446550000000, 0.590789430000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.028553450000000, 0.409210570000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.471446550000000, 0.909210570000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.028553450000000, 0.090789430000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.674371990000000, 0.617193700000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.825628010000000, 0.382806300000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.674371990000000, 0.882806300000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.825628010000000, 0.117193700000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.857535890000000, 0.599812300000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: Si # 5 coordinates: [ 0.250000000000000, 0.757852140000000, 0.946211890000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.757852140000000, 0.946211890000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.742147860000000, 0.053788110000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.742147860000000, 0.053788110000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.571546270000000, 0.657654650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.750000000000000, 0.571546270000000, 0.657654650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.928453730000000, 0.342345350000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.928453730000000, 0.342345350000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.250000000000000, 0.571546270000000, 0.842345350000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.750000000000000, 0.571546270000000, 0.842345350000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.928453730000000, 0.157654650000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.928453730000000, 0.157654650000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.971446550000000, 0.590789430000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.971446550000000, 0.590789430000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.528553450000000, 0.409210570000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.528553450000000, 0.409210570000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.971446550000000, 0.909210570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.971446550000000, 0.909210570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.528553450000000, 0.090789430000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.528553450000000, 0.090789430000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.257852140000000, 0.553788110000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.257852140000000, 0.553788110000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.250000000000000, 0.242147860000000, 0.446211890000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 28 coordinates: [ 0.750000000000000, 0.242147860000000, 0.446211890000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.257852140000000, 0.946211890000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.257852140000000, 0.946211890000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 31 coordinates: [ 0.250000000000000, 0.242147860000000, 0.053788110000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 32 coordinates: [ 0.750000000000000, 0.242147860000000, 0.053788110000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 33 coordinates: [ 0.000000000000000, 0.071546270000000, 0.657654650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 34 coordinates: [ 0.500000000000000, 0.071546270000000, 0.657654650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.428453730000000, 0.342345350000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 36 coordinates: [ 0.750000000000000, 0.428453730000000, 0.342345350000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.071546270000000, 0.842345350000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.071546270000000, 0.842345350000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 39 coordinates: [ 0.250000000000000, 0.428453730000000, 0.157654650000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 40 coordinates: [ 0.750000000000000, 0.428453730000000, 0.157654650000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 41 coordinates: [ 0.000000000000000, 0.471446550000000, 0.590789430000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.500000000000000, 0.471446550000000, 0.590789430000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 43 coordinates: [ 0.250000000000000, 0.028553450000000, 0.409210570000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 44 coordinates: [ 0.750000000000000, 0.028553450000000, 0.409210570000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.471446550000000, 0.909210570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.500000000000000, 0.471446550000000, 0.909210570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 47 coordinates: [ 0.250000000000000, 0.028553450000000, 0.090789430000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 48 coordinates: [ 0.750000000000000, 0.028553450000000, 0.090789430000000 ] mass: 28.085500 reduced_to: 23 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.674371990000000, 0.617193700000000 ] mass: 15.999400 reduced_to: 49 - 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