# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6dfd9f4-286c-40f3-9291-ea06e3a74b7e/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 Cd2GeO4 / Pnma (62) / materials id 3917](https://mdr.nims.go.jp/datasets/6f5b7e2d-b2a9-4258-a40b-a08ed6c61ee9) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.207600370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.587651320000000, 0.000000000000000 ] # b - 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symbol: Ge # 20 coordinates: [ 0.098177280000000, 0.750000000000000, 0.566444470000000 ] mass: 72.640000 - symbol: Cd # 21 coordinates: [ 0.779968880000000, 0.750000000000000, 0.489106790000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.720031120000000, 0.250000000000000, 0.989106790000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.220031120000000, 0.250000000000000, 0.510893210000000 ] mass: 112.411000 - symbol: Cd # 24 coordinates: [ 0.279968880000000, 0.750000000000000, 0.010893210000000 ] mass: 112.411000 - symbol: Cd # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - 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symbol: Cd # 84 coordinates: [ 0.779968880000000, 0.875000000000000, 0.744553395000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 85 coordinates: [ 0.720031120000000, 0.125000000000000, 0.494553395000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 86 coordinates: [ 0.720031120000000, 0.625000000000000, 0.494553395000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 87 coordinates: [ 0.720031120000000, 0.125000000000000, 0.994553395000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 88 coordinates: [ 0.720031120000000, 0.625000000000000, 0.994553395000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 89 coordinates: [ 0.220031120000000, 0.125000000000000, 0.255446605000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 90 coordinates: [ 0.220031120000000, 0.625000000000000, 0.255446605000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 91 coordinates: [ 0.220031120000000, 0.125000000000000, 0.755446605000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 92 coordinates: [ 0.220031120000000, 0.625000000000000, 0.755446605000000 ] mass: 112.411000 reduced_to: 89 - symbol: Cd # 93 coordinates: [ 0.279968880000000, 0.375000000000000, 0.005446605000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 94 coordinates: [ 0.279968880000000, 0.875000000000000, 0.005446605000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 95 coordinates: [ 0.279968880000000, 0.375000000000000, 0.505446605000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 96 coordinates: [ 0.279968880000000, 0.875000000000000, 0.505446605000000 ] mass: 112.411000 reduced_to: 93 - symbol: Cd # 97 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 102 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 103 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 104 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 101 - symbol: Cd # 105 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 106 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 107 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 105 - symbol: Cd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 110 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 111 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.750348210000000, 0.237401080000000, 0.089343780000000 ] - [ 0.315347830000000, -2.273898260000000, -0.058848660000000 ] - [ 0.020020590000000, 0.054197680000000, -1.815291760000000 ]- # 2 (O) - [ -1.750348210000000, 0.237401080000000, -0.089343780000000 ] - [ 0.315347830000000, -2.273898260000000, 0.058848660000000 ] - [ -0.020020590000000, -0.054197680000000, -1.815291760000000 ]- # 3 (O) - [ -1.750348210000000, -0.237401080000000, 0.089343780000000 ] - [ -0.315347830000000, -2.273898260000000, 0.058848660000000 ] - [ 0.020020590000000, -0.054197680000000, -1.815291760000000 ]- # 4 (O) - [ -1.750348210000000, -0.237401080000000, -0.089343780000000 ] - [ -0.315347830000000, -2.273898260000000, -0.058848660000000 ] - [ -0.020020590000000, 0.054197680000000, -1.815291760000000 ]- # 5 (O) - [ -1.750348210000000, 0.237401080000000, 0.089343780000000 ] - [ 0.315347830000000, -2.273898260000000, -0.058848660000000 ] - [ 0.020020590000000, 0.054197680000000, -1.815291760000000 ]- # 6 (O) - [ -1.750348210000000, 0.237401080000000, -0.089343780000000 ] - [ 0.315347830000000, -2.273898260000000, 0.058848660000000 ] - [ -0.020020590000000, -0.054197680000000, -1.815291760000000 ]- # 7 (O) - [ -1.750348210000000, -0.237401080000000, 0.089343780000000 ] - [ -0.315347830000000, -2.273898260000000, 0.058848660000000 ] - [ 0.020020590000000, -0.054197680000000, -1.815291760000000 ]- # 8 (O) - [ -1.750348210000000, -0.237401080000000, -0.089343780000000 ] - [ -0.315347830000000, -2.273898260000000, -0.058848660000000 ] - [ -0.020020590000000, 0.054197680000000, -1.815291760000000 ]- # 9 (O) - [ -2.247567170000000, 0.000000000000000, -0.019730810000000 ] - [ 0.000000000000000, -1.709005730000000, 0.000000000000000 ] - [ -0.051983930000000, 0.000000000000000, -1.857207570000000 ]- # 10 (O) - [ -2.247567170000000, 0.000000000000000, 0.019730810000000 ] - [ 0.000000000000000, -1.709005730000000, 0.000000000000000 ] - [ 0.051983930000000, 0.000000000000000, -1.857207570000000 ]- # 11 (O) - [ -2.247567170000000, 0.000000000000000, -0.019730810000000 ] - [ 0.000000000000000, -1.709005730000000, 0.000000000000000 ] - [ -0.051983930000000, 0.000000000000000, -1.857207570000000 ]- # 12 (O) - [ -2.247567170000000, 0.000000000000000, 0.019730810000000 ] - [ 0.000000000000000, -1.709005730000000, 0.000000000000000 ] - [ 0.051983930000000, 0.000000000000000, -1.857207570000000 ]- # 13 (O) - [ -1.534799430000000, 0.000000000000000, -0.030426460000000 ] - [ 0.000000000000000, -1.581780600000000, 0.000000000000000 ] - [ -0.023491950000000, 0.000000000000000, -2.778325360000000 ]- # 14 (O) - [ -1.534799430000000, 0.000000000000000, 0.030426460000000 ] - [ 0.000000000000000, -1.581780600000000, 0.000000000000000 ] - [ 0.023491950000000, 0.000000000000000, -2.778325360000000 ]- # 15 (O) - [ -1.534799430000000, 0.000000000000000, -0.030426460000000 ] - [ 0.000000000000000, -1.581780600000000, 0.000000000000000 ] - [ -0.023491950000000, 0.000000000000000, -2.778325360000000 ]- # 16 (O) - [ -1.534799430000000, 0.000000000000000, 0.030426460000000 ] - [ 0.000000000000000, -1.581780600000000, 0.000000000000000 ] - [ 0.023491950000000, 0.000000000000000, -2.778325360000000 ]- # 17 (Ge) - [ 2.520432030000000, 0.000000000000000, 0.006889690000000 ] - [ 0.000000000000000, 2.933424300000000, 0.000000000000000 ] - [ 0.094431770000000, 0.000000000000000, 3.452746120000000 ]- # 18 (Ge) - [ 2.520432030000000, 0.000000000000000, -0.006889690000000 ] - [ 0.000000000000000, 2.933424300000000, 0.000000000000000 ] - [ -0.094431770000000, 0.000000000000000, 3.452746120000000 ]- # 19 (Ge) - [ 2.520432030000000, 0.000000000000000, 0.006889690000000 ] - [ 0.000000000000000, 2.933424300000000, 0.000000000000000 ] - [ 0.094431770000000, 0.000000000000000, 3.452746120000000 ]- # 20 (Ge) - [ 2.520432030000000, 0.000000000000000, -0.006889690000000 ] - [ 0.000000000000000, 2.933424300000000, 0.000000000000000 ] - [ -0.094431770000000, 0.000000000000000, 3.452746120000000 ]- # 21 (Cd) - [ 2.767992250000000, 0.000000000000000, -0.136557840000000 ] - [ 0.000000000000000, 2.544531580000000, 0.000000000000000 ] - [ 0.017664630000000, 0.000000000000000, 2.226034220000000 ]- # 22 (Cd) - [ 2.767992250000000, 0.000000000000000, 0.136557840000000 ] - [ 0.000000000000000, 2.544531580000000, 0.000000000000000 ] - [ -0.017664630000000, 0.000000000000000, 2.226034220000000 ]- # 23 (Cd) - [ 2.767992250000000, 0.000000000000000, -0.136557840000000 ] - [ 0.000000000000000, 2.544531580000000, 0.000000000000000 ] - [ 0.017664630000000, 0.000000000000000, 2.226034220000000 ]- # 24 (Cd) - [ 2.767992250000000, 0.000000000000000, 0.136557840000000 ] - [ 0.000000000000000, 2.544531580000000, 0.000000000000000 ] - [ -0.017664630000000, 0.000000000000000, 2.226034220000000 ]- # 25 (Cd) - [ 1.994638740000000, 0.388398420000000, 0.108710240000000 ] - [ 0.388632800000000, 2.360626980000000, 0.257413120000000 ] - [ 0.066451150000000, 0.093694600000000, 2.587336110000000 ]- # 26 (Cd) - [ 1.994638740000000, 0.388398420000000, -0.108710240000000 ] - [ 0.388632800000000, 2.360626980000000, -0.257413120000000 ] - [ -0.066451150000000, -0.093694600000000, 2.587336110000000 ]- # 27 (Cd) - [ 1.994638740000000, -0.388398420000000, 0.108710240000000 ] - [ -0.388632800000000, 2.360626980000000, -0.257413120000000 ] - [ 0.066451150000000, -0.093694600000000, 2.587336110000000 ]- # 28 (Cd) - [ 1.994638740000000, -0.388398420000000, -0.108710240000000 ] - [ -0.388632800000000, 2.360626980000000, 0.257413120000000 ] - [ -0.066451150000000, 0.093694600000000, 2.587336110000000 ]dielectric_constant: - [ 4.227966920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.463892780000000, 0.000000000000000 ] - 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