# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77a69294-1277-48a7-ac05-1f8aeeed5975/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 Rb6Ti2O7 / P-3 (147) / materials id 753548](https://mdr.nims.go.jp/datasets/e279c672-1508-461f-ae67-259de508e309) ## 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-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.725247740000000, 0.000000010000000, 0.000000000000000 ] # a - [ -4.862623890000000, 8.422311590000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.240566545000000, 0.083350960000000, 0.121212510000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.740566545000000, 0.083350960000000, 0.121212510000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.240566545000000, 0.583350960000000, 0.121212510000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.740566545000000, 0.583350960000000, 0.121212510000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Rb) - [ 1.289119220000000, 0.378820220000000, 0.015848180000000 ] - [ 0.356725110000000, 0.933686050000000, 0.029905890000000 ] - [ 0.067185860000000, 0.058489530000000, 1.025312760000000 ]- # 2 (Rb) - [ 1.120593660000000, 0.370864770000000, -0.018346980000000 ] - [ 0.329336130000000, 0.980343200000000, -0.027875250000000 ] - [ -0.057635550000000, -0.058008220000000, 1.426093270000000 ]- # 3 (Rb) - [ 0.704043871763440, -0.018931699146852, 0.017975170426046 ] - [ -0.041026811283116, 1.518761398236560, -0.028677871458553 ] - 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[ 2.697189110000000, -0.112958680000000, 0.000000000000000 ] - [ 0.112958680000000, 2.697189110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.777797470000000 ]- # 15 (Ti) - [ 2.635748370000000, -0.114314730000000, 0.000000000000000 ] - [ 0.114314730000000, 2.635748370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.927487810000000 ]- # 16 (Ti) - [ 2.697189110000000, -0.112958680000000, 0.000000000000000 ] - [ 0.112958680000000, 2.697189110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.777797470000000 ]- # 17 (O) - [ -1.425019530000000, -0.451924770000000, 0.230157260000000 ] - [ -0.479275950000000, -2.267238050000000, 0.407359540000000 ] - [ 0.333462970000000, 0.493811460000000, -1.430224650000000 ]- # 18 (O) - [ -1.460662100000000, -0.473107100000000, -0.248983120000000 ] - [ -0.511944580000000, -2.173199930000000, -0.387017060000000 ] - [ -0.360221240000000, -0.489887040000000, -1.558551810000000 ]- # 19 (O) - [ -2.421605361987633, -0.042856270021387, 0.459658165131378 ] - 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