# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a9b29bc-aecf-4a52-b3a1-2059db16efe2/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 Al2Si2O7 / C2/c (15) / materials id 755043](https://mdr.nims.go.jp/datasets/584c9e85-e149-472e-a000-299d7e20582d) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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: - [ 3.464116075000000, -3.840966950000000, 0.001463000000000 ] # a - [ 3.464116075000000, 3.840966950000000, 0.001463000000000 ] # b - [ -3.457006000000000, 0.000000000000000, 8.768615170000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.749913210000000, 0.601738330000000, 0.978271520000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.398261670000000, 0.250086790000000, 0.521728480000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.601738330000000, 0.749913210000000, 0.478271520000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.250086790000000, 0.398261670000000, 0.021728480000000 ] mass: 26.981539 - symbol: Si # 5 coordinates: [ 0.007802910000000, 0.514031370000000, 0.704649220000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.514031370000000, 0.007802910000000, 0.204649220000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.485968630000000, 0.992197090000000, 0.795350780000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.992197090000000, 0.485968630000000, 0.295350780000000 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.709273350000000, 0.866359990000000, 0.894512450000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.696803460000000, 0.518837860000000, 0.605532350000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.818402420000000, 0.181597580000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.133640010000000, 0.290726650000000, 0.605487550000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.986315510000000, 0.449800370000000, 0.866247660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.481162140000000, 0.303196540000000, 0.894467650000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.449800370000000, 0.986315510000000, 0.366247660000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.550199630000000, 0.013684490000000, 0.633752340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.518837860000000, 0.696803460000000, 0.105532350000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.013684490000000, 0.550199630000000, 0.133752340000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.866359990000000, 0.709273350000000, 0.394512450000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.181597580000000, 0.818402420000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.303196540000000, 0.481162140000000, 0.394467650000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.290726650000000, 0.133640010000000, 0.105487550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.144312936326909, -0.130175553840681, 0.056895037253613 ] # a* - [ 0.144312936326909, 0.130175553840681, 0.056895037253613 ] # b* - [ -0.000048155796954, 0.000000000000000, 0.114024108224263 ] # c*unit_cell: lattice: - [ 6.928232150000000, 0.000000000000000, 0.002926000000000 ] # a - [ 0.000000000000000, 7.681933900000000, 0.000000000000000 ] # b - [ -3.457006000000000, 0.000000000000000, 8.768615170000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.675825770000000, 0.925912560000000, 0.978271520000000 ] mass: 26.981539 reduced_to: 1 - 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symbol: Si # 11 coordinates: [ 0.239082860000000, 0.753114230000000, 0.795350780000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.739082860000000, 0.746885770000000, 0.295350780000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.260917140000000, 0.253114230000000, 0.704649220000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.760917140000000, 0.246885770000000, 0.204649220000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 15 coordinates: [ 0.739082860000000, 0.253114230000000, 0.795350780000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 16 coordinates: [ 0.239082860000000, 0.246885770000000, 0.295350780000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.787816670000000, 0.078543320000000, 0.894512450000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.607820660000000, 0.911017200000000, 0.605532350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.681597580000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - 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symbol: O # 38 coordinates: [ 0.781942060000000, 0.231742430000000, 0.633752340000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.107820660000000, 0.588982800000000, 0.105532350000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.281942060000000, 0.268257570000000, 0.133752340000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.287816670000000, 0.421456680000000, 0.394512450000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.318402420000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.392179340000000, 0.088982800000000, 0.394467650000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.212183330000000, 0.921456680000000, 0.105487550000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 13.856464300000001, 0.000000000000000, 0.005852000000000 ] # a - [ 0.000000000000000, 7.681933900000000, 0.000000000000000 ] # b - [ -3.457006000000000, 0.000000000000000, 8.768615170000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.337912885000000, 0.925912560000000, 0.978271520000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.837912885000000, 0.925912560000000, 0.978271520000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.412087115000000, 0.425912560000000, 0.521728480000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.912087115000000, 0.425912560000000, 0.521728480000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.337912885000000, 0.074087440000000, 0.478271520000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.837912885000000, 0.074087440000000, 0.478271520000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.412087115000000, 0.574087440000000, 0.021728480000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.912087115000000, 0.574087440000000, 0.021728480000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.087912885000000, 0.425912560000000, 0.978271520000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.587912885000000, 0.425912560000000, 0.978271520000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.162087115000000, 0.925912560000000, 0.521728480000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.662087115000000, 0.925912560000000, 0.521728480000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 13 coordinates: [ 0.087912885000000, 0.574087440000000, 0.478271520000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 14 coordinates: [ 0.587912885000000, 0.574087440000000, 0.478271520000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 15 coordinates: [ 0.162087115000000, 0.074087440000000, 0.021728480000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 16 coordinates: [ 0.662087115000000, 0.074087440000000, 0.021728480000000 ] mass: 26.981539 reduced_to: 7 - symbol: Si # 17 coordinates: [ 0.380458570000000, 0.753114230000000, 0.704649220000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.880458570000000, 0.753114230000000, 0.704649220000000 ] mass: 28.085500 reduced_to: 17 - 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