# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/808fb160-955d-4888-880f-5c360c457574/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 GeO2 / P4_12_12 (92) / materials id 7812](https://mdr.nims.go.jp/datasets/87712418-85d5-4491-88c7-936276b873b9) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.976593680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.976593680000000, 0.000000000000000 ] # b - 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symbol: Ge # 10 coordinates: [ 0.824578280000000, 0.175421720000000, 0.750000000000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.175421720000000, 0.824578280000000, 0.250000000000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.324578280000000, 0.324578280000000, 0.000000000000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.200940656260288, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.200940656260288, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139171159119801 ] # c*unit_cell: lattice: - [ 4.976593680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.976593680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.185396790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.831773590000000, 0.774198170000000, 0.292485010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.168226410000000, 0.225801830000000, 0.792485010000000 ] mass: 15.999400 reduced_to: 2 - 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symbol: Ge # 12 coordinates: [ 0.324578280000000, 0.324578280000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 12supercell: lattice: - [ 9.953187359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.953187359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.370793580000001 ] # c points: - symbol: O # 1 coordinates: [ 0.415886795000000, 0.387099085000000, 0.146242505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.915886795000000, 0.387099085000000, 0.146242505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.415886795000000, 0.887099085000000, 0.146242505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.915886795000000, 0.887099085000000, 0.146242505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.415886795000000, 0.387099085000000, 0.646242505000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.915886795000000, 0.387099085000000, 0.646242505000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 61 coordinates: [ 0.362900915000000, 0.165886795000000, 0.771242505000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.862900915000000, 0.165886795000000, 0.771242505000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.362900915000000, 0.665886795000000, 0.771242505000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.862900915000000, 0.665886795000000, 0.771242505000000 ] mass: 15.999400 reduced_to: 57 - symbol: Ge # 65 coordinates: [ 0.337710860000000, 0.337710860000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.837710860000000, 0.337710860000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 67 coordinates: [ 0.337710860000000, 0.837710860000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 68 coordinates: [ 0.837710860000000, 0.837710860000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 69 coordinates: [ 0.337710860000000, 0.337710860000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 70 coordinates: [ 0.837710860000000, 0.337710860000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 71 coordinates: [ 0.337710860000000, 0.837710860000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 72 coordinates: [ 0.837710860000000, 0.837710860000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 73 coordinates: [ 0.412289140000000, 0.087710860000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 74 coordinates: [ 0.912289140000000, 0.087710860000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 75 coordinates: [ 0.412289140000000, 0.587710860000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 76 coordinates: [ 0.912289140000000, 0.587710860000000, 0.375000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 77 coordinates: [ 0.412289140000000, 0.087710860000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 78 coordinates: [ 0.912289140000000, 0.087710860000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 79 coordinates: [ 0.412289140000000, 0.587710860000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 80 coordinates: [ 0.912289140000000, 0.587710860000000, 0.875000000000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 81 coordinates: [ 0.087710860000000, 0.412289140000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 82 coordinates: [ 0.587710860000000, 0.412289140000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 83 coordinates: [ 0.087710860000000, 0.912289140000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 84 coordinates: [ 0.587710860000000, 0.912289140000000, 0.125000000000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 85 coordinates: [ 0.087710860000000, 0.412289140000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 86 coordinates: [ 0.587710860000000, 0.412289140000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 87 coordinates: [ 0.087710860000000, 0.912289140000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 88 coordinates: [ 0.587710860000000, 0.912289140000000, 0.625000000000000 ] mass: 72.640000 reduced_to: 81 - symbol: Ge # 89 coordinates: [ 0.162289140000000, 0.162289140000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 90 coordinates: [ 0.662289140000000, 0.162289140000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 91 coordinates: [ 0.162289140000000, 0.662289140000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 92 coordinates: [ 0.662289140000000, 0.662289140000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 93 coordinates: [ 0.162289140000000, 0.162289140000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 94 coordinates: [ 0.662289140000000, 0.162289140000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 95 coordinates: [ 0.162289140000000, 0.662289140000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 89 - symbol: Ge # 96 coordinates: [ 0.662289140000000, 0.662289140000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 89born_effective_charge:- # 1 (O) - 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[ -2.318345980000000, 0.319575670000000, -0.764657170000000 ] - [ 0.213101180000000, -1.060346590000000, 0.083667210000000 ] - [ -0.708007340000000, 0.307025430000000, -1.641231490000000 ]- # 7 (O) - [ -2.318345980000000, 0.319575670000000, 0.764657170000000 ] - [ 0.213101180000000, -1.060346590000000, -0.083667210000000 ] - [ 0.708007340000000, -0.307025430000000, -1.641231490000000 ]- # 8 (O) - [ -1.060346590000000, 0.213101180000000, -0.083667210000000 ] - [ 0.319575670000000, -2.318345980000000, 0.764657170000000 ] - [ -0.307025430000000, 0.708007340000000, -1.641231490000000 ]- # 9 (Ge) - [ 3.378692580000000, 0.038742150000000, -0.415488150000000 ] - [ 0.038742150000000, 3.378692580000000, 0.415488150000000 ] - [ 0.613422780000000, -0.613422780000000, 3.282462980000000 ]- # 10 (Ge) - [ 3.378692580000000, -0.038742150000000, -0.415488150000000 ] - [ -0.038742150000000, 3.378692580000000, -0.415488150000000 ] - [ 0.613422780000000, 0.613422780000000, 3.282462980000001 ]- # 11 (Ge) - 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