# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af1597a1-2df1-414f-baee-c9c6a28584bd/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 MgTi3Nb2(PbO3)6 / P-3m1 (164) / materials id 677094](https://mdr.nims.go.jp/datasets/3c2e54cb-60a0-4228-8023-73870fa84672) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.622450220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.811225120000000, 4.869184730000000, 0.000000000000000 ] # b - 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symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247231400000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411924000000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.588076000000000 ] mass: 207.200000 - symbol: O # 13 coordinates: [ 0.833451610000000, 0.666903200000000, 0.918932250000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.333096800000000, 0.166548390000000, 0.918932250000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.833451610000000, 0.166548390000000, 0.918932250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.166548390000000, 0.333096800000000, 0.081067750000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.666903200000000, 0.833451610000000, 0.081067750000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.166548390000000, 0.833451610000000, 0.081067750000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.497103710000000, 0.994207400000000, 0.244316860000000 ] mass: 15.999400 - 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symbol: O # 23 coordinates: [ 0.333732840000000, 0.166866420000000, 0.411504520000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.833133580000000, 0.166866420000000, 0.411504520000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.166866420000000, 0.333732840000000, 0.588495480000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.666267160000000, 0.833133580000000, 0.588495480000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.166866420000000, 0.833133580000000, 0.588495480000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.502896290000000, 0.005792600000000, 0.755683140000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.994207400000000, 0.497103710000000, 0.755683140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.502896290000000, 0.497103710000000, 0.755683140000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 11.244900440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.622450240000000, 9.738369459999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.786848200000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.837851970000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.837851970000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.837851970000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.837851970000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.162148030000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.162148030000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.162148030000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.162148030000000 ] mass: 47.867000 reduced_to: 13 - symbol: Nb # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.336229250000000 ] mass: 92.906380 reduced_to: 17 - 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symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.752768600000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.752768600000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.919900650000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.919900650000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.919900650000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.919900650000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.080099350000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.080099350000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.080099350000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.080099350000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247231400000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247231400000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.247231400000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.247231400000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.411924000000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.411924000000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.411924000000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.411924000000000 ] mass: 207.200000 reduced_to: 41 - 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