# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b376af56-2d02-45ee-b3dc-0596b328c382/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 CsTa(PO4)2 / C2/m (12) / materials id 559118](https://mdr.nims.go.jp/datasets/ac3b9e36-acc7-4d91-b221-eb259717b5f4) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.209610940000000, 0.683609600000000, 0.647813790000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.793358540000000, 0.793358540000000, 0.412178440000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.322420290000000, 0.322420290000000, 0.860336510000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.316390400000000, 0.790389060000000, 0.352186210000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.113465439682434, -0.190500372049132, 0.006178585290481 ] # a* - [ 0.113465439682434, 0.190500372049132, 0.006178585290481 ] # b* - [ -0.000451217543300, 0.000000000000000, 0.113806190739249 ] # c*unit_cell: lattice: - [ 8.811353950000001, 0.000000000000000, 0.034935160000000 ] # a - [ 0.000000000000000, 5.249333580000000, 0.000000000000000 ] # b - [ -0.478372060000000, 0.000000000000000, 8.784971570000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - 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symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - 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symbol: O # 84 coordinates: [ 0.973305135000000, 0.868499665000000, 0.647813790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.146679270000000, 0.250000000000000, 0.412178440000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.646679270000000, 0.250000000000000, 0.412178440000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.146679270000000, 0.750000000000000, 0.412178440000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.646679270000000, 0.750000000000000, 0.412178440000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.411210145000000, 0.250000000000000, 0.860336510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.911210145000000, 0.250000000000000, 0.860336510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.411210145000000, 0.750000000000000, 0.860336510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.911210145000000, 0.750000000000000, 0.860336510000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.026694865000000, 0.368499665000000, 0.352186210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.526694865000000, 0.368499665000000, 0.352186210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.026694865000000, 0.868499665000000, 0.352186210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.526694865000000, 0.868499665000000, 0.352186210000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Cs) - [ 1.274726110000000, 0.000000000000000, 0.007652160000000 ] - [ 0.000000000000000, 1.260501750000000, 0.000000000000000 ] - [ -0.041691480000000, -0.000000000000000, 1.592666290000000 ]- # 2 (Ta) - [ 7.501814930000000, 0.000000000000000, -1.096810750000000 ] - [ 0.000000000000000, 7.280836600000000, -0.000000000000000 ] - [ 0.537818350000000, 0.000000000000000, 4.801195620000000 ]- # 3 (P) - [ 4.695194270000000, -0.000000000000000, 0.562234380000000 ] - [ -0.000000000000000, 4.795718630000000, 0.000000000000000 ] - [ -0.288695850000000, -0.000000000000000, 3.445818620000000 ]- # 4 (P) - [ 4.695194270000000, -0.000000000000000, 0.562234380000000 ] - [ -0.000000000000000, 4.795718630000000, 0.000000000000000 ] - [ -0.288695850000000, -0.000000000000000, 3.445818620000000 ]- # 5 (O) - [ -4.245980920000000, -0.000000000000000, -1.678308260000000 ] - [ -0.000000000000000, -1.107179360000000, -0.000000000000000 ] - [ -1.066227280000000, -0.000000000000000, -1.420640710000000 ]- # 6 (O) - [ -1.740322880000000, -1.230662450000000, 0.826820430000000 ] - [ -1.179023110000000, -3.318396070000000, 1.488592280000000 ] - [ 0.440588560000000, 0.792333510000000, -1.670326280000000 ]- # 7 (O) - [ -1.356838110000000, -0.000000000000000, 0.007012320000000 ] - [ -0.000000000000000, -1.322416300000000, 0.000000000000000 ] - [ 0.225682580000000, 0.000000000000000, -1.881456300000000 ]- # 8 (O) - [ -1.740322880000000, 1.230662450000000, 0.826820430000000 ] - [ 1.179023109999999, -3.318396070000000, -1.488592280000000 ] - [ 0.440588560000000, -0.792333510000000, -1.670326280000000 ]- # 9 (O) - [ -1.740322880000000, -1.230662450000000, 0.826820430000000 ] - [ -1.179023109999999, -3.318396070000000, 1.488592280000000 ] - [ 0.440588560000000, 0.792333510000000, -1.670326280000000 ]- # 10 (O) - [ -4.245980920000000, -0.000000000000000, -1.678308260000000 ] - [ -0.000000000000000, -1.107179360000000, -0.000000000000000 ] - [ -1.066227280000000, -0.000000000000000, -1.420640710000000 ]- # 11 (O) - [ -1.356838110000000, -0.000000000000000, 0.007012320000000 ] - [ -0.000000000000000, -1.322416300000000, 0.000000000000000 ] - [ 0.225682580000000, 0.000000000000000, -1.881456300000000 ]- # 12 (O) - [ -1.740322880000000, 1.230662450000000, 0.826820430000000 ] - [ 1.179023109999999, -3.318396070000000, -1.488592280000000 ] - [ 0.440588560000000, -0.792333510000000, -1.670326280000000 ]dielectric_constant: - [ 3.129487410000000, 0.000000000000000, 0.022008550000000 ] - [ 0.000000000000000, 3.118838690000000, 0.000000000000000 ] - 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