# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/91efc3de-542d-485d-8cef-76c078830675/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 CaAl2Si2(H2O5)2 / Cmcm (63) / materials id 733653](https://mdr.nims.go.jp/datasets/a760095f-4471-49a3-91f0-870a7cd85da2) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.910356025000000, -4.412875365000000, 0.000000000000000 ] # a - [ 2.910356025000000, 4.412875365000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.113619330000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.664222530000000, 0.335777470000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.335777470000000, 0.664222530000000, 0.750000000000000 ] mass: 40.078000 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Si # 7 coordinates: [ 0.017512050000000, 0.982487950000000, 0.367558030000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.982487950000000, 0.017512050000000, 0.632441970000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.017512050000000, 0.982487950000000, 0.132441970000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.982487950000000, 0.017512050000000, 0.867558030000000 ] mass: 28.085500 - symbol: H # 11 coordinates: [ 0.339148500000000, 0.660851500000000, 0.314046580000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.660851500000000, 0.339148500000000, 0.685953420000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.339148500000000, 0.660851500000000, 0.185953420000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.660851500000000, 0.339148500000000, 0.814046580000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.468222540000000, 0.531777460000000, 0.434759240000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.531777460000000, 0.468222540000000, 0.565240760000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.468222540000000, 0.531777460000000, 0.065240760000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.531777460000000, 0.468222540000000, 0.934759240000000 ] mass: 1.007940 - symbol: O # 19 coordinates: [ 0.947983030000000, 0.052016970000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.052016970000000, 0.947983030000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.350087750000000, 0.113960410000000, 0.384451230000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.113960410000000, 0.350087750000000, 0.615548770000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.350087750000000, 0.113960410000000, 0.115548770000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.113960410000000, 0.350087750000000, 0.884451230000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.649912250000000, 0.886039590000000, 0.615548770000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.886039590000000, 0.649912250000000, 0.384451230000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.649912250000000, 0.886039590000000, 0.884451230000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.886039590000000, 0.649912250000000, 0.115548770000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.859892010000000, 0.140107990000000, 0.435982760000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.140107990000000, 0.859892010000000, 0.564017240000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.859892010000000, 0.140107990000000, 0.064017240000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.140107990000000, 0.859892010000000, 0.935982760000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.357942650000000, 0.642057350000000, 0.446159070000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.642057350000000, 0.357942650000000, 0.553840930000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.357942650000000, 0.642057350000000, 0.053840930000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.642057350000000, 0.357942650000000, 0.946159070000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.399086130000000, 0.600913870000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.600913870000000, 0.399086130000000, 0.750000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.171800286873837, -0.113304808915672, 0.000000000000000 ] # a* - [ 0.171800286873837, 0.113304808915672, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076256598185087 ] # c*unit_cell: lattice: - [ 5.820712050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.825750729999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.113619330000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.335777470000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.664222530000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.835777470000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.164222530000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.982487950000000, 0.367558030000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.017512050000000, 0.632441970000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.982487950000000, 0.132441970000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.017512050000000, 0.867558030000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.482487950000000, 0.367558030000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.517512050000000, 0.632441970000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.482487950000000, 0.132441970000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.517512050000000, 0.867558030000000 ] mass: 28.085500 reduced_to: 16 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.660851500000000, 0.314046580000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.339148500000000, 0.685953420000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.660851500000000, 0.185953420000000 ] mass: 1.007940 reduced_to: 23 - 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symbol: H # 33 coordinates: [ 0.500000000000000, 0.031777460000000, 0.434759240000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.968222540000000, 0.565240760000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 35 coordinates: [ 0.500000000000000, 0.031777460000000, 0.065240760000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.968222540000000, 0.934759240000000 ] mass: 1.007940 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.052016970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.947983030000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.732024080000000, 0.381936330000000, 0.384451230000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.732024080000000, 0.618063670000000, 0.615548770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.732024080000000, 0.381936330000000, 0.115548770000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 60 coordinates: [ 0.232024080000000, 0.118063670000000, 0.615548770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 61 coordinates: [ 0.232024080000000, 0.881936330000000, 0.115548770000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 62 coordinates: [ 0.232024080000000, 0.118063670000000, 0.884451230000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 63 coordinates: [ 0.767975920000000, 0.118063670000000, 0.615548770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 64 coordinates: [ 0.767975920000000, 0.881936330000000, 0.384451230000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 65 coordinates: [ 0.767975920000000, 0.118063670000000, 0.884451230000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 66 coordinates: [ 0.767975920000000, 0.881936330000000, 0.115548770000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 67 coordinates: [ 0.500000000000000, 0.640107990000000, 0.435982760000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.359892010000000, 0.564017240000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 69 coordinates: [ 0.500000000000000, 0.640107990000000, 0.064017240000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.359892010000000, 0.935982760000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.142057350000000, 0.446159070000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.857942650000000, 0.553840930000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 73 coordinates: [ 0.500000000000000, 0.142057350000000, 0.053840930000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.857942650000000, 0.946159070000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 75 coordinates: [ 0.500000000000000, 0.100913870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.899086130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 5.820712050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.825750729999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.113619330000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.335777470000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.664222530000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.835777470000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.164222530000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.982487950000000, 0.367558030000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.017512050000000, 0.632441970000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.982487950000000, 0.132441970000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.017512050000000, 0.867558030000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.500000000000000, 0.482487950000000, 0.367558030000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.517512050000000, 0.632441970000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.482487950000000, 0.132441970000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.517512050000000, 0.867558030000000 ] mass: 28.085500 reduced_to: 16 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.660851500000000, 0.314046580000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.339148500000000, 0.685953420000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.660851500000000, 0.185953420000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.339148500000000, 0.814046580000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.531777460000000, 0.434759240000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.000000000000000, 0.468222540000000, 0.565240760000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.531777460000000, 0.065240760000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.468222540000000, 0.934759240000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.500000000000000, 0.160851500000000, 0.314046580000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 30 coordinates: [ 0.500000000000000, 0.839148500000000, 0.685953420000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.160851500000000, 0.185953420000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.839148500000000, 0.814046580000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 33 coordinates: [ 0.500000000000000, 0.031777460000000, 0.434759240000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.968222540000000, 0.565240760000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 35 coordinates: [ 0.500000000000000, 0.031777460000000, 0.065240760000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.968222540000000, 0.934759240000000 ] mass: 1.007940 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.052016970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.947983030000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.732024080000000, 0.381936330000000, 0.384451230000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.732024080000000, 0.618063670000000, 0.615548770000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.732024080000000, 0.381936330000000, 0.115548770000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.732024080000000, 0.618063670000000, 0.884451230000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.267975920000000, 0.618063670000000, 0.615548770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.267975920000000, 0.381936330000000, 0.384451230000000 ] mass: 15.999400 reduced_to: 44 - 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