# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3db63819-e9bc-4fa7-bf7d-ab690bf9a6da/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 GePb3O5 / P2_1 (4) / materials id 559144](https://mdr.nims.go.jp/datasets/6b2701e8-b261-42ec-b91b-220ceb07cf55) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.243969040000000, 0.000000000000000, -0.013848040000000 ] # a - [ 0.000000000000000, 10.440878489999999, 0.000000000000000 ] # b - [ -0.326838470000000, 0.000000000000000, 5.470203760000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.515329240000000, 0.755606360000000, 0.447130240000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.484670760000000, 0.255606360000000, 0.552869760000000 ] mass: 72.640000 - symbol: Pb # 3 coordinates: [ 0.525307790000000, 0.002220600000000, 0.952391070000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.474692210000000, 0.502220600000000, 0.047608930000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.002995560000000, 0.250871110000000, 0.024183480000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.996520240000000, 0.486455870000000, 0.508279800000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.003479760000000, 0.986455870000000, 0.491720200000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.997004440000000, 0.750871110000000, 0.975816520000000 ] mass: 207.200000 - symbol: O # 9 coordinates: [ 0.566416670000000, 0.589713390000000, 0.478452310000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.114198100000000, 0.953352540000000, 0.900623400000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.673663780000000, 0.843686510000000, 0.688096210000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.326336220000000, 0.343686510000000, 0.311903790000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.433583330000000, 0.089713390000000, 0.521547690000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.885801900000000, 0.453352540000000, 0.099376600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.182746770000000, 0.788061320000000, 0.411932790000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.645284610000000, 0.811132280000000, 0.174246550000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.817253230000000, 0.288061320000000, 0.588067210000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.354715390000000, 0.311132280000000, 0.825753450000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.190725345518818, 0.000000000000000, 0.011395623061689 ] # a* - [ 0.000000000000000, 0.095777381276659, 0.000000000000000 ] # b* - [ 0.000482828854214, 0.000000000000000, 0.182837395264410 ] # c*unit_cell: lattice: - [ 5.243969040000000, 0.000000000000000, -0.013848040000000 ] # a - [ 0.000000000000000, 10.440878489999999, 0.000000000000000 ] # b - [ -0.326838470000000, 0.000000000000000, 5.470203760000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.515329240000000, 0.755606360000000, 0.447130240000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.484670760000000, 0.255606360000000, 0.552869760000000 ] mass: 72.640000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.525307790000000, 0.002220600000000, 0.952391070000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.474692210000000, 0.502220600000000, 0.047608930000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.002995560000000, 0.250871110000000, 0.024183480000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.996520240000000, 0.486455870000000, 0.508279800000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.003479760000000, 0.986455870000000, 0.491720200000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.997004440000000, 0.750871110000000, 0.975816520000000 ] mass: 207.200000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.566416670000000, 0.589713390000000, 0.478452310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.114198100000000, 0.953352540000000, 0.900623400000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.673663780000000, 0.843686510000000, 0.688096210000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.326336220000000, 0.343686510000000, 0.311903790000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.433583330000000, 0.089713390000000, 0.521547690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.885801900000000, 0.453352540000000, 0.099376600000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.182746770000000, 0.788061320000000, 0.411932790000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.645284610000000, 0.811132280000000, 0.174246550000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.817253230000000, 0.288061320000000, 0.588067210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.354715390000000, 0.311132280000000, 0.825753450000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.487938079999999, 0.000000000000000, -0.027696080000000 ] # a - [ 0.000000000000000, 20.881756979999999, 0.000000000000000 ] # b - [ -0.653676940000000, 0.000000000000000, 10.940407520000001 ] # c points: - symbol: Ge # 1 coordinates: [ 0.257664620000000, 0.377803180000000, 0.223565120000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.757664620000000, 0.377803180000000, 0.223565120000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.257664620000000, 0.877803180000000, 0.223565120000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.757664620000000, 0.877803180000000, 0.223565120000000 ] mass: 72.640000 reduced_to: 1 - 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symbol: Pb # 32 coordinates: [ 0.737346105000000, 0.751110300000000, 0.523804465000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 33 coordinates: [ 0.001497780000000, 0.125435555000000, 0.012091740000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.501497780000000, 0.125435555000000, 0.012091740000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.001497780000000, 0.625435555000000, 0.012091740000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.501497780000000, 0.625435555000000, 0.012091740000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.001497780000000, 0.125435555000000, 0.512091740000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 38 coordinates: [ 0.501497780000000, 0.125435555000000, 0.512091740000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 39 coordinates: [ 0.001497780000000, 0.625435555000000, 0.512091740000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 40 coordinates: [ 0.501497780000000, 0.625435555000000, 0.512091740000000 ] mass: 207.200000 reduced_to: 33 - 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symbol: O # 140 coordinates: [ 0.677357695000000, 0.655566140000000, 0.412876725000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.177357695000000, 0.155566140000000, 0.912876725000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 142 coordinates: [ 0.677357695000000, 0.155566140000000, 0.912876725000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 143 coordinates: [ 0.177357695000000, 0.655566140000000, 0.912876725000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 144 coordinates: [ 0.677357695000000, 0.655566140000000, 0.912876725000000 ] mass: 15.999400 reduced_to: 137born_effective_charge:- # 1 (Ge) - [ 3.601033640000000, 0.530967510000000, 0.056182260000000 ] - [ 0.098391940000000, 3.725088330000000, 0.103830540000000 ] - [ 0.253328100000000, 0.259147980000000, 3.502114380000001 ]- # 2 (Ge) - [ 3.601033640000000, -0.530967510000000, 0.056182260000000 ] - [ -0.098391940000000, 3.725088330000000, -0.103830540000000 ] - [ 0.253328100000000, -0.259147980000000, 3.502114380000001 ]- # 3 (Pb) - 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