# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6c8ccc2-4d14-48df-b73c-09aeaf49a1ea/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 NaAl11O17 / P6_3/mmc (194) / materials id 867577](https://mdr.nims.go.jp/datasets/72dd704f-cdc7-4e38-abf5-08cb53583ed2) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.616809930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.808404960000000, 4.864300080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.601708089999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Al # 3 coordinates: [ 0.168133360000000, 0.336266730000000, 0.106297500000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.168133360000000, 0.336266730000000, 0.393702500000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.825275160000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.973654300000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.674724840000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526345700000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.168133360000000, 0.831866640000000, 0.393702500000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.168133360000000, 0.831866640000000, 0.106297500000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.336266730000000, 0.168133360000000, 0.893702500000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.336266730000000, 0.168133360000000, 0.606297500000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.663733270000000, 0.831866640000000, 0.393702500000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.663733270000000, 0.831866640000000, 0.106297500000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.831866640000000, 0.168133360000000, 0.893702500000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.831866640000000, 0.168133360000000, 0.606297500000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.325275160000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.174724840000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473654300000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.026345700000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.831866640000000, 0.663733270000000, 0.893702500000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.831866640000000, 0.663733270000000, 0.606297500000000 ] mass: 26.981539 - symbol: O # 25 coordinates: [ 0.002886330000000, 0.501443160000000, 0.144096470000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.997113670000000, 0.498556840000000, 0.644096470000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.997113670000000, 0.498556840000000, 0.855903530000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.155551360000000, 0.311102730000000, 0.949845630000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.002886330000000, 0.501443160000000, 0.355903530000000 ] mass: 15.999400 - 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symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.674724840000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526345700000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.168133360000000, 0.831866640000000, 0.393702500000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.168133360000000, 0.831866640000000, 0.106297500000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.336266730000000, 0.168133360000000, 0.893702500000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.336266730000000, 0.168133360000000, 0.606297500000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.663733270000000, 0.831866640000000, 0.393702500000000 ] mass: 26.981539 reduced_to: 15 - 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symbol: O # 25 coordinates: [ 0.002886330000000, 0.501443160000000, 0.144096470000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.997113670000000, 0.498556840000000, 0.644096470000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.997113670000000, 0.498556840000000, 0.855903530000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.155551360000000, 0.311102730000000, 0.949845630000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.002886330000000, 0.501443160000000, 0.355903530000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.155551360000000, 0.311102730000000, 0.550154370000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.155551360000000, 0.844448640000000, 0.550154370000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.143810600000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 52 coordinates: [ 0.498556840000000, 0.501443160000000, 0.144096470000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.945840290000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.844448640000000, 0.155551360000000, 0.449845630000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.844448640000000, 0.155551360000000, 0.050154370000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.844448640000000, 0.688897270000000, 0.050154370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.844448640000000, 0.688897270000000, 0.449845630000000 ] mass: 15.999400 reduced_to: 58supercell: lattice: - [ 5.616809930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.808404960000000, 4.864300080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.601708089999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.168133360000000, 0.336266730000000, 0.106297500000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.168133360000000, 0.336266730000000, 0.393702500000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.825275160000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.973654300000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.674724840000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.526345700000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.168133360000000, 0.831866640000000, 0.393702500000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.168133360000000, 0.831866640000000, 0.106297500000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.336266730000000, 0.168133360000000, 0.893702500000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.336266730000000, 0.168133360000000, 0.606297500000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.663733270000000, 0.831866640000000, 0.393702500000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.663733270000000, 0.831866640000000, 0.106297500000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.831866640000000, 0.168133360000000, 0.893702500000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.831866640000000, 0.168133360000000, 0.606297500000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.325275160000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.174724840000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.473654300000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.026345700000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.831866640000000, 0.663733270000000, 0.893702500000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.831866640000000, 0.663733270000000, 0.606297500000000 ] mass: 26.981539 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.002886330000000, 0.501443160000000, 0.144096470000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.997113670000000, 0.498556840000000, 0.644096470000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.997113670000000, 0.498556840000000, 0.855903530000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.155551360000000, 0.311102730000000, 0.949845630000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.002886330000000, 0.501443160000000, 0.355903530000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.155551360000000, 0.311102730000000, 0.550154370000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.155551360000000, 0.844448640000000, 0.550154370000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.143810600000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.856189400000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.643810600000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356189400000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.054159710000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445840290000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.155551360000000, 0.844448640000000, 0.949845630000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.311102730000000, 0.155551360000000, 0.449845630000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.311102730000000, 0.155551360000000, 0.050154370000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.498556840000000, 0.997113670000000, 0.144096470000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.501443160000000, 0.002886330000000, 0.644096470000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.501443160000000, 0.002886330000000, 0.855903530000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.498556840000000, 0.997113670000000, 0.355903530000000 ] mass: 15.999400 reduced_to: 45 - 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