# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef38df8c-5f9a-4833-8b61-e129d05f9bcc/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 Ca2Zr(SiO3)4 / P2_1/m (11) / materials id 560339](https://mdr.nims.go.jp/datasets/9994a627-5cfd-4ab3-84c9-74b8ade990c0) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.329766110000000, 0.000000000000000, -0.005212150000000 ] # a - [ 0.000000000000000, 13.687913999999999, 0.000000000000000 ] # b - [ -2.409250480000000, 0.000000000000000, 7.015894520000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.834894420000000, 0.750000000000000, 0.186978790000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.165105580000000, 0.250000000000000, 0.813021210000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Si # 7 coordinates: [ 0.566470130000000, 0.360341370000000, 0.616147950000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.565047710000000, 0.137665130000000, 0.179473330000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.566470130000000, 0.139658630000000, 0.616147950000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.434952290000000, 0.862334870000000, 0.820526670000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.433529870000000, 0.860341370000000, 0.383852050000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.565047710000000, 0.362334870000000, 0.179473330000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.434952290000000, 0.637665130000000, 0.820526670000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.433529870000000, 0.639658630000000, 0.383852050000000 ] mass: 28.085500 - symbol: O # 15 coordinates: [ 0.208339930000000, 0.934175360000000, 0.843634890000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.270057760000000, 0.133040030000000, 0.620663100000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.262343000000000, 0.119810130000000, 0.042991450000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.402096730000000, 0.874849420000000, 0.594710970000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.784180070000000, 0.062515880000000, 0.742497810000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.695601400000000, 0.250000000000000, 0.692756240000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.597903270000000, 0.125150580000000, 0.405289030000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.304398600000000, 0.750000000000000, 0.307243760000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.729942240000000, 0.633040030000000, 0.379336900000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.631792510000000, 0.250000000000000, 0.130782180000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.368207490000000, 0.750000000000000, 0.869217820000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.597903270000000, 0.374849420000000, 0.405289030000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.737657000000000, 0.880189870000000, 0.957008550000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.208339930000000, 0.565824640000000, 0.843634890000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.215819930000000, 0.937484120000000, 0.257502190000000 ] mass: 15.999400 - 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[ 0.000000000000000, 0.073057151001972, 0.000000000000000 ] # b* - [ 0.000139434926909, 0.000000000000000, 0.142581381577639 ] # c*unit_cell: lattice: - [ 5.329766110000000, 0.000000000000000, -0.005212150000000 ] # a - [ 0.000000000000000, 13.687913999999999, 0.000000000000000 ] # b - [ -2.409250480000000, 0.000000000000000, 7.015894520000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.834894420000000, 0.750000000000000, 0.186978790000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.165105580000000, 0.250000000000000, 0.813021210000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.566470130000000, 0.360341370000000, 0.616147950000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.565047710000000, 0.137665130000000, 0.179473330000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.566470130000000, 0.139658630000000, 0.616147950000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.434952290000000, 0.862334870000000, 0.820526670000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.433529870000000, 0.860341370000000, 0.383852050000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.565047710000000, 0.362334870000000, 0.179473330000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.434952290000000, 0.637665130000000, 0.820526670000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.433529870000000, 0.639658630000000, 0.383852050000000 ] mass: 28.085500 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.208339930000000, 0.934175360000000, 0.843634890000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.270057760000000, 0.133040030000000, 0.620663100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.262343000000000, 0.119810130000000, 0.042991450000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.402096730000000, 0.874849420000000, 0.594710970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.784180070000000, 0.062515880000000, 0.742497810000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.695601400000000, 0.250000000000000, 0.692756240000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.597903270000000, 0.125150580000000, 0.405289030000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.304398600000000, 0.750000000000000, 0.307243760000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.729942240000000, 0.633040030000000, 0.379336900000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.631792510000000, 0.250000000000000, 0.130782180000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.368207490000000, 0.750000000000000, 0.869217820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.597903270000000, 0.374849420000000, 0.405289030000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.737657000000000, 0.880189870000000, 0.957008550000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.208339930000000, 0.565824640000000, 0.843634890000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.215819930000000, 0.937484120000000, 0.257502190000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.791660070000000, 0.065824640000000, 0.156365110000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.784180070000000, 0.437484120000000, 0.742497810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.262343000000000, 0.380189870000000, 0.042991450000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.270057760000000, 0.366959970000000, 0.620663100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.402096730000000, 0.625150580000000, 0.594710970000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.729942240000000, 0.866959970000000, 0.379336900000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.215819930000000, 0.562515880000000, 0.257502190000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.737657000000000, 0.619810130000000, 0.957008550000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.791660070000000, 0.434175360000000, 0.156365110000000 ] mass: 15.999400 reduced_to: 38supercell: lattice: - [ 10.659532219999999, 0.000000000000000, -0.010424300000000 ] # a - [ 0.000000000000000, 13.687913999999999, 0.000000000000000 ] # b - [ -2.409250480000000, 0.000000000000000, 7.015894520000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.417447210000000, 0.750000000000000, 0.186978790000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.917447210000000, 0.750000000000000, 0.186978790000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 5 coordinates: [ 0.082552790000000, 0.250000000000000, 0.813021210000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.582552790000000, 0.250000000000000, 0.813021210000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.283235065000000, 0.360341370000000, 0.616147950000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.783235065000000, 0.360341370000000, 0.616147950000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.282523855000000, 0.137665130000000, 0.179473330000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.782523855000000, 0.137665130000000, 0.179473330000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.283235065000000, 0.139658630000000, 0.616147950000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.783235065000000, 0.139658630000000, 0.616147950000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.217476145000000, 0.862334870000000, 0.820526670000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.717476145000000, 0.862334870000000, 0.820526670000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.216764935000000, 0.860341370000000, 0.383852050000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.716764935000000, 0.860341370000000, 0.383852050000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.282523855000000, 0.362334870000000, 0.179473330000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.782523855000000, 0.362334870000000, 0.179473330000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.217476145000000, 0.637665130000000, 0.820526670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.717476145000000, 0.637665130000000, 0.820526670000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.216764935000000, 0.639658630000000, 0.383852050000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.716764935000000, 0.639658630000000, 0.383852050000000 ] mass: 28.085500 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.104169965000000, 0.934175360000000, 0.843634890000000 ] mass: 15.999400 reduced_to: 29 - 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