# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63a50d68-2704-46ff-9c6b-72f894f93c31/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 Na3AgS2 / Ibam (72) / materials id 9634](https://mdr.nims.go.jp/datasets/76c2f3ca-6eef-4712-a869-150fd0f7b9a4) ## 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: - [ -3.170664220000000, 6.206055790000000, 3.442353200000000 ] # a - [ 3.170664220000000, -6.206055790000000, 3.442353200000000 ] # b - [ 3.170664220000000, 6.206055790000000, -3.442353200000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.517866470000000, 0.750000000000000, 0.767866470000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.982133530000000, 0.750000000000000, 0.232133530000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.482133530000000, 0.250000000000000, 0.232133530000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.017866470000000, 0.250000000000000, 0.767866470000000 ] mass: 22.989769 - symbol: S # 7 coordinates: [ 0.869174610000000, 0.269541140000000, 0.138715750000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.630825390000000, 0.769541140000000, 0.400366530000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.369174610000000, 0.230458860000000, 0.599633470000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.130825390000000, 0.730458860000000, 0.861284250000000 ] mass: 32.065000 - symbol: Ag # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.080566468771625, 0.145249476433737 ] # a* - [ 0.157695664159606, 0.000000000000000, 0.145249476433737 ] # b* - [ 0.157695664159606, 0.080566468771625, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.341328440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.412111579999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.884706400000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.267866470000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.232133530000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.232133530000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.267866470000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.767866470000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.732133530000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.732133530000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.767866470000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: S # 13 coordinates: [ 0.769541140000000, 0.369174610000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.269541140000000, 0.130825390000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.230458860000000, 0.369174610000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.730458860000000, 0.130825390000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.269541140000000, 0.869174610000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.769541140000000, 0.630825390000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 19 coordinates: [ 0.730458860000000, 0.869174610000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 20 coordinates: [ 0.230458860000000, 0.630825390000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 16 - symbol: Ag # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 22supercell: lattice: - [ 12.682656880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.412111579999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.769412800000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.267866470000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.267866470000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.267866470000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.267866470000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.232133530000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.232133530000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.232133530000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.232133530000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.232133530000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.232133530000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.232133530000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.232133530000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.267866470000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.267866470000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.267866470000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.267866470000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.767866470000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.500000000000000, 0.767866470000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 35 coordinates: [ 0.000000000000000, 0.767866470000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 36 coordinates: [ 0.500000000000000, 0.767866470000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 37 coordinates: [ 0.250000000000000, 0.732133530000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.750000000000000, 0.732133530000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 39 coordinates: [ 0.250000000000000, 0.732133530000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 40 coordinates: [ 0.750000000000000, 0.732133530000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 41 coordinates: [ 0.250000000000000, 0.732133530000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.750000000000000, 0.732133530000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.250000000000000, 0.732133530000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 44 coordinates: [ 0.750000000000000, 0.732133530000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 45 coordinates: [ 0.000000000000000, 0.767866470000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.500000000000000, 0.767866470000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 47 coordinates: [ 0.000000000000000, 0.767866470000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 48 coordinates: [ 0.500000000000000, 0.767866470000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: S # 49 coordinates: [ 0.384770570000000, 0.369174610000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.884770570000000, 0.369174610000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.384770570000000, 0.369174610000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.884770570000000, 0.369174610000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.134770570000000, 0.130825390000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.634770570000000, 0.130825390000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.134770570000000, 0.130825390000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.634770570000000, 0.130825390000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.115229430000000, 0.369174610000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.615229430000000, 0.369174610000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.115229430000000, 0.369174610000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.615229430000000, 0.369174610000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.365229430000000, 0.130825390000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.865229430000000, 0.130825390000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.365229430000000, 0.130825390000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.865229430000000, 0.130825390000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.134770570000000, 0.869174610000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 66 coordinates: [ 0.634770570000000, 0.869174610000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 67 coordinates: [ 0.134770570000000, 0.869174610000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 68 coordinates: [ 0.634770570000000, 0.869174610000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 69 coordinates: [ 0.384770570000000, 0.630825390000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 70 coordinates: [ 0.884770570000000, 0.630825390000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 71 coordinates: [ 0.384770570000000, 0.630825390000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 72 coordinates: [ 0.884770570000000, 0.630825390000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 73 coordinates: [ 0.365229430000000, 0.869174610000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 74 coordinates: [ 0.865229430000000, 0.869174610000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 75 coordinates: [ 0.365229430000000, 0.869174610000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 76 coordinates: [ 0.865229430000000, 0.869174610000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 77 coordinates: [ 0.115229430000000, 0.630825390000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 78 coordinates: [ 0.615229430000000, 0.630825390000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 79 coordinates: [ 0.115229430000000, 0.630825390000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 80 coordinates: [ 0.615229430000000, 0.630825390000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: Ag # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 88 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 89 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 90 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 93 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 94 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 85born_effective_charge:- # 1 (Na) - [ 1.213393800000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.750196420000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.028835360000000 ]- # 2 (Na) - [ 1.213393800000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.750196420000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.028835360000000 ]- # 3 (Na) - [ 0.924247230000000, 0.000000000000000, -0.197377480000000 ] - [ 0.000000000000000, 1.208713150000000, 0.000000000000000 ] - [ -0.001753610000000, 0.000000000000000, 1.024395000000000 ]- # 4 (Na) - [ 0.924247230000000, 0.000000000000000, 0.197377480000000 ] - [ 0.000000000000000, 1.208713150000000, -0.000000000000000 ] - [ 0.001753610000000, -0.000000000000000, 1.024395000000000 ]- # 5 (Na) - [ 0.924247230000000, 0.000000000000000, -0.197377480000000 ] - [ 0.000000000000000, 1.208713150000000, 0.000000000000000 ] - [ -0.001753610000000, 0.000000000000000, 1.024395000000000 ]- # 6 (Na) - [ 0.924247230000000, 0.000000000000000, 0.197377480000000 ] - [ 0.000000000000000, 1.208713150000000, -0.000000000000000 ] - [ 0.001753610000000, -0.000000000000000, 1.024395000000000 ]- # 7 (S) - [ -1.788636360000000, 0.270252620000000, -0.000000000000000 ] - [ 0.251307570000000, -1.778793710000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.684703390000000 ]- # 8 (S) - [ -1.788636360000000, -0.270252620000000, 0.000000000000000 ] - [ -0.251307570000000, -1.778793710000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.684703390000000 ]- # 9 (S) - [ -1.788636360000000, -0.270252620000000, 0.000000000000000 ] - [ -0.251307570000000, -1.778793710000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.684703390000000 ]- # 10 (S) - [ -1.788636360000000, 0.270252620000000, -0.000000000000000 ] - [ 0.251307570000000, -1.778793710000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.684703390000000 ]- # 11 (Ag) - [ 0.515384460000000, -0.633593180000000, 0.000000000000000 ] - [ -0.655063700000000, 0.389964680000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.291781410000000 ]- # 12 (Ag) - [ 0.515384460000000, 0.633593180000000, -0.000000000000000 ] - [ 0.655063700000000, 0.389964680000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.291781410000000 ]dielectric_constant: - [ 4.237112540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.233865490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.157647830000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0184056800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007061600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001807900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002104300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012251000000000, 0.0004195800000000, 0.0000070000000000 ] - [ 0.0005081400000000, -0.0001194200000000, -0.0000009800000000 ] - [ -0.0012251000000000, -0.0004195800000000, -0.0000070000000000 ] - [ 0.0005081400000000, 0.0001194200000000, 0.0000009800000000 ] - [ -0.0005129000000000, -0.0004680400000000, 0.0002775200000000 ] - [ 0.0002202100000000, -0.0001171000000000, -0.0001246500000000 ] - [ -0.0005111000000000, 0.0000682400000000, 0.0002765700000000 ] - [ 0.0002195000000000, -0.0002811200000000, -0.0001239000000000 ] - [ 0.0005131800000000, -0.0005339800000000, -0.0001373000000000 ] - [ 0.0005142300000000, 0.0009386300000000, -0.0001343400000000 ] - [ 0.0000113900000000, 0.0001415600000000, 0.0000258700000000 ] - [ 0.0000111300000000, 0.0002581200000000, 0.0000256500000000 ] - 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