# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/220cb51e-2ee0-4ac4-a464-0da96d840374/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 Na3AgO2 / Ibam (72) / materials id 3527](https://mdr.nims.go.jp/datasets/2f8de806-8a69-4b2d-ab01-fceef46dd98d) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.717908050000000, 5.424021960000000, 2.951112065000000 ] # a - [ 2.717908050000000, -5.424021960000000, 2.951112065000000 ] # b - [ 2.717908050000000, 5.424021960000000, -2.951112065000000 ] # c points: - symbol: O # 1 coordinates: [ 0.365442870000000, 0.228142000000000, 0.593584870000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.134557130000000, 0.728142000000000, 0.862699130000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.634557130000000, 0.771858000000000, 0.406415130000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.865442870000000, 0.271858000000000, 0.137300870000000 ] mass: 15.999400 - symbol: Na # 5 coordinates: [ 0.010636490000000, 0.250000000000000, 0.760636490000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.510636490000000, 0.750000000000000, 0.760636490000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.989363510000000, 0.750000000000000, 0.239363510000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.489363510000000, 0.250000000000000, 0.239363510000000 ] mass: 22.989769 - symbol: Ag # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.092182517638627, 0.169427656079201 ] # a* - [ 0.183965016770895, 0.000000000000000, 0.169427656079201 ] # b* - [ 0.183965016770895, 0.092182517638627, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.435816100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.848043920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.902224130000000 ] # c points: - symbol: O # 1 coordinates: [ 0.728142000000000, 0.865442870000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Na # 20 coordinates: [ 0.000000000000000, 0.239363510000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Ag # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 22supercell: lattice: - [ 10.871632200000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.848043920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.804448259999999 ] # c points: - symbol: O # 1 coordinates: [ 0.364071000000000, 0.865442870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.864071000000000, 0.865442870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.364071000000000, 0.865442870000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.864071000000000, 0.865442870000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.114071000000000, 0.634557130000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.614071000000000, 0.634557130000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.114071000000000, 0.634557130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.614071000000000, 0.634557130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.385929000000000, 0.634557130000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.885929000000000, 0.634557130000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.385929000000000, 0.634557130000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - 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symbol: Na # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.760636490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.500000000000000, 0.760636490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.760636490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.500000000000000, 0.760636490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.250000000000000, 0.739363510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.750000000000000, 0.739363510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.250000000000000, 0.739363510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.750000000000000, 0.739363510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.250000000000000, 0.739363510000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.750000000000000, 0.739363510000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.250000000000000, 0.739363510000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.750000000000000, 0.739363510000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.250000000000000, 0.260636490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 58 coordinates: [ 0.750000000000000, 0.260636490000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 59 coordinates: [ 0.250000000000000, 0.260636490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 60 coordinates: [ 0.750000000000000, 0.260636490000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 63 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 64 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 65 coordinates: [ 0.250000000000000, 0.260636490000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.260636490000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.260636490000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.260636490000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.239363510000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.239363510000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.239363510000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.239363510000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.239363510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.239363510000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.239363510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.239363510000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Ag # 81 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 96 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.880399620000000, -0.532076320000000, 0.000000000000000 ] - [ -0.498402970000000, -1.882069360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.648764540000000 ]- # 2 (O) - [ -1.880399620000000, 0.532076320000000, -0.000000000000000 ] - [ 0.498402970000000, -1.882069360000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.648764540000000 ]- # 3 (O) - [ -1.880399620000000, -0.532076320000000, 0.000000000000000 ] - [ -0.498402970000000, -1.882069360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.648764540000000 ]- # 4 (O) - [ -1.880399620000000, 0.532076320000000, -0.000000000000000 ] - [ 0.498402970000000, -1.882069360000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.648764540000000 ]- # 5 (Na) - [ 0.891178000000000, 0.000000000000000, 0.149809390000000 ] - [ -0.000000000000000, 1.237897230000000, -0.000000000000000 ] - [ -0.002237070000000, -0.000000000000000, 0.951340580000000 ]- # 6 (Na) - [ 1.303439020000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.681741720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.977227720000000 ]- # 7 (Na) - [ 0.891178000000000, 0.000000000000000, -0.149809390000000 ] - [ -0.000000000000000, 1.237897230000000, 0.000000000000000 ] - [ 0.002237070000000, 0.000000000000000, 0.951340580000000 ]- # 8 (Na) - [ 0.891178000000000, 0.000000000000000, 0.149809390000000 ] - [ -0.000000000000000, 1.237897230000000, -0.000000000000000 ] - [ -0.002237070000000, -0.000000000000000, 0.951340580000000 ]- # 9 (Na) - [ 1.303439020000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.681741720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.977227720000000 ]- # 10 (Na) - [ 0.891178000000000, 0.000000000000000, -0.149809390000000 ] - [ -0.000000000000000, 1.237897230000000, 0.000000000000000 ] - [ 0.002237070000000, 0.000000000000000, 0.951340580000000 ]- # 11 (Ag) - [ 0.675004230000000, 0.946353880000000, -0.000000000000000 ] - [ 0.942198790000000, 0.606602540000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.417620190000000 ]- # 12 (Ag) - [ 0.675004230000000, -0.946353880000000, 0.000000000000000 ] - [ -0.942198790000000, 0.606602540000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.417620190000000 ]dielectric_constant: - [ 3.957645620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.891315610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.484321470000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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