# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4924bde-952b-4375-aac0-83ee2ef88b4f/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 Na2GeTeO6 / P-31c (163) / materials id 10340](https://mdr.nims.go.jp/datasets/a1e2abdb-bc83-49c7-99e8-0f7609cefb16) ## 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-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.130446450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.565223220000000, 4.443096950000000, 0.000000000000000 ] # b - 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symbol: Te # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.194914810971275, 0.112534118578130, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.225068237594951, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.093723053245635 ] # c*unit_cell: lattice: - [ 5.130446450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.565223220000000, 4.443096950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.669733490000000 ] # c points: - symbol: O # 1 coordinates: [ 0.945017530000000, 0.660540270000000, 0.147323220000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.339459730000000, 0.284477250000000, 0.147323220000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.715522750000000, 0.054982470000000, 0.147323220000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.339459730000000, 0.054982470000000, 0.352676780000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Na # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.539324720000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.460675280000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.039324720000000 ] mass: 22.989769 reduced_to: 16 - symbol: Ge # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 20supercell: lattice: - [ 10.260892900000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.130446440000000, 8.886193900000000, 0.000000000000000 ] # b - 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symbol: O # 27 coordinates: [ 0.027491235000000, 0.669729865000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.527491235000000, 0.669729865000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.330270135000000, 0.357761375000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.830270135000000, 0.357761375000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.330270135000000, 0.857761375000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.830270135000000, 0.857761375000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.027491235000000, 0.357761375000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.527491235000000, 0.357761375000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.027491235000000, 0.857761375000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.527491235000000, 0.857761375000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.142238625000000, 0.169729865000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.642238625000000, 0.169729865000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.142238625000000, 0.669729865000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.642238625000000, 0.669729865000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.330270135000000, 0.472508765000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.830270135000000, 0.472508765000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.330270135000000, 0.972508765000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.830270135000000, 0.972508765000000, 0.647323220000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.142238625000000, 0.472508765000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.642238625000000, 0.472508765000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.142238625000000, 0.972508765000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.642238625000000, 0.972508765000000, 0.852676780000000 ] mass: 15.999400 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.960675280000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.960675280000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.960675280000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.960675280000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.539324720000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.539324720000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.539324720000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.539324720000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.460675280000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.460675280000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.460675280000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.460675280000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.039324720000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.039324720000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.039324720000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.039324720000000 ] mass: 22.989769 reduced_to: 61 - symbol: Ge # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.378803650000000, 0.010455260000000, 0.125232130000000 ] - [ -0.039809630000000, -2.492275680000000, -0.085211230000000 ] - [ 0.204562920000000, -0.085691610000000, -1.286196490000000 ]- # 2 (O) - [ -2.226618487482198, -0.449676494817366, 0.011179024605231 ] - [ -0.499941384660565, -1.644460842517802, 0.151059821073391 ] - [ -0.028070348508218, 0.220002490138689, -1.286196490000000 ]- # 3 (O) - [ -2.201196857432954, 0.514618567710526, -0.136411154605231 ] - [ 0.464353681480426, -1.669882472567046, -0.065848591073391 ] - [ -0.176492571491782, -0.134310880138689, -1.286196490000000 ]- # 4 (O) - [ -2.201196858591197, -0.514618567710526, -0.136411154605231 ] - [ -0.464353680284606, -1.669882471408803, 0.065848591380409 ] - [ -0.176492571189491, 0.134310880138689, -1.286196490000000 ]- # 5 (O) - [ -1.378803650023531, -0.010455260000000, 0.125232130000000 ] - [ 0.039809627493928, -2.492275679976469, 0.085211229718142 ] - [ 0.204562920192865, 0.085691610000000, -1.286196490000000 ]- # 6 (O) - [ -2.226618486470120, 0.449676494817366, 0.011179024605231 ] - [ 0.499941385970817, -1.644460843529881, -0.151059821098551 ] - [ -0.028070349003374, -0.220002490138688, -1.286196490000000 ]- # 7 (O) - [ -1.378803650000000, 0.010455260000000, 0.125232130000000 ] - [ -0.039809630000000, -2.492275680000000, -0.085211230000000 ] - [ 0.204562920000000, -0.085691610000000, -1.286196490000000 ]- # 8 (O) - [ -2.226618487482198, -0.449676494817366, 0.011179024605231 ] - [ -0.499941384660565, -1.644460842517802, 0.151059821073391 ] - [ -0.028070348508218, 0.220002490138689, -1.286196490000000 ]- # 9 (O) - [ -2.226618486470120, 0.449676494817366, 0.011179024605231 ] - [ 0.499941385970817, -1.644460843529881, -0.151059821098551 ] - [ -0.028070349003374, -0.220002490138688, -1.286196490000000 ]- # 10 (O) - [ -1.378803650023531, -0.010455260000000, 0.125232130000000 ] - [ 0.039809627493928, -2.492275679976469, 0.085211229718142 ] - [ 0.204562920192865, 0.085691610000000, -1.286196490000000 ]- # 11 (O) - [ -2.201196858591197, -0.514618567710526, -0.136411154605231 ] - [ -0.464353680284606, -1.669882471408803, 0.065848591380409 ] - [ -0.176492571189491, 0.134310880138689, -1.286196490000000 ]- # 12 (O) - [ -2.201196857432954, 0.514618567710526, -0.136411154605231 ] - [ 0.464353681480426, -1.669882472567046, -0.065848591073391 ] - [ -0.176492571491782, -0.134310880138689, -1.286196490000000 ]- # 13 (Na) - [ 1.061018150000000, -0.012080610000000, 0.000000000000000 ] - [ 0.012080610000000, 1.061018150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.385441470000000 ]- # 14 (Na) - [ 1.061018150026708, 0.012080609953740, 0.000000000000000 ] - [ -0.012080610046260, 1.061018149973292, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.385441470000000 ]- # 15 (Na) - [ 1.061018150026708, 0.012080609953740, 0.000000000000000 ] - [ -0.012080610046260, 1.061018149973292, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.385441470000000 ]- # 16 (Na) - [ 1.061018150000000, -0.012080610000000, 0.000000000000000 ] - [ 0.012080610000000, 1.061018150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.385441470000000 ]- # 17 (Ge) - [ 4.293038740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.293038740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.994339110000000 ]- # 18 (Ge) - [ 4.293038740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.293038740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.994339110000000 ]- # 19 (Te) - [ 5.198162940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.198162940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.951956890000000 ]- # 20 (Te) - [ 5.198162940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.198162940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.951956890000000 ]dielectric_constant: - [ 3.589006550000000, -0.000000000000000, 0.000000000000000 ] - 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