# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/671dd15b-e6d3-4c0a-8ff6-96461658bd6c/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 GaAg(PSe3)2 / P-31c (163) / materials id 7008](https://mdr.nims.go.jp/datasets/8ed7d1e1-8085-4547-8211-9e5dab2321f0) ## 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: - [ 6.325462200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.162731100000000, 5.478010960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.354175820000000 ] # c points: - symbol: P # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333736550000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166263450000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666263450000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833736550000000 ] mass: 30.973762 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Se # 7 coordinates: [ 0.695767930000000, 0.012142640000000, 0.878290530000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.987857360000000, 0.304232070000000, 0.621709470000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.987857360000000, 0.683625300000000, 0.878290530000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.316374700000000, 0.012142640000000, 0.621709470000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.012142640000000, 0.316374700000000, 0.121709470000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.304232070000000, 0.987857360000000, 0.121709470000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.683625300000000, 0.695767930000000, 0.121709470000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.012142640000000, 0.695767930000000, 0.378290530000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.304232070000000, 0.316374700000000, 0.378290530000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.683625300000000, 0.987857360000000, 0.378290530000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.695767930000000, 0.683625300000000, 0.621709470000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.316374700000000, 0.304232070000000, 0.878290530000000 ] mass: 78.960000 - symbol: Ag # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.158091214267315, 0.091274005045072, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.182548010090144, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074882943992870 ] # c*unit_cell: lattice: - [ 6.325462200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.162731100000000, 5.478010960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.354175820000000 ] # c points: - symbol: P # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333736550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166263450000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666263450000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833736550000000 ] mass: 30.973762 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.695767930000000, 0.012142640000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.987857360000000, 0.304232070000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.987857360000000, 0.683625300000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.316374700000000, 0.012142640000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.012142640000000, 0.316374700000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.304232070000000, 0.987857360000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.683625300000000, 0.695767930000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.012142640000000, 0.695767930000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.304232070000000, 0.316374700000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.683625300000000, 0.987857360000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.695767930000000, 0.683625300000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.316374700000000, 0.304232070000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 20supercell: lattice: - [ 12.650924399999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.325462200000000, 10.956021920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.354175820000000 ] # c points: - symbol: P # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.333736550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.333736550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333736550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.333736550000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166263450000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166263450000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166263450000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166263450000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666263450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666263450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666263450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666263450000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833736550000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833736550000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833736550000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833736550000000 ] mass: 30.973762 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.347883965000000, 0.006071320000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.847883965000000, 0.006071320000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.347883965000000, 0.506071320000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.847883965000000, 0.506071320000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.493928680000000, 0.152116035000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.993928680000000, 0.152116035000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.493928680000000, 0.652116035000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.993928680000000, 0.652116035000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.493928680000000, 0.341812650000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.993928680000000, 0.341812650000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.493928680000000, 0.841812650000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.993928680000000, 0.841812650000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.158187350000000, 0.006071320000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.658187350000000, 0.006071320000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.158187350000000, 0.506071320000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.658187350000000, 0.506071320000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.006071320000000, 0.158187350000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.506071320000000, 0.158187350000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.006071320000000, 0.658187350000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.506071320000000, 0.658187350000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.152116035000000, 0.493928680000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.652116035000000, 0.493928680000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.152116035000000, 0.993928680000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.652116035000000, 0.993928680000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.341812650000000, 0.347883965000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.841812650000000, 0.347883965000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.341812650000000, 0.847883965000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.841812650000000, 0.847883965000000, 0.121709470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.006071320000000, 0.347883965000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.506071320000000, 0.347883965000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.006071320000000, 0.847883965000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.506071320000000, 0.847883965000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.152116035000000, 0.158187350000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.652116035000000, 0.158187350000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.152116035000000, 0.658187350000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.652116035000000, 0.658187350000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.341812650000000, 0.493928680000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.841812650000000, 0.493928680000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.341812650000000, 0.993928680000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.841812650000000, 0.993928680000000, 0.378290530000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.347883965000000, 0.341812650000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.847883965000000, 0.341812650000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.347883965000000, 0.841812650000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.847883965000000, 0.841812650000000, 0.621709470000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.158187350000000, 0.152116035000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.658187350000000, 0.152116035000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.158187350000000, 0.652116035000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.658187350000000, 0.652116035000000, 0.878290530000000 ] mass: 78.960000 reduced_to: 69 - symbol: Ag # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.453127710000000, 0.726158980000000, 0.000000000000000 ] - [ -0.726158980000000, 2.453127710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.224912140000000 ]- # 2 (P) - [ 2.453127710473179, -0.726158980819571, 0.000000000000000 ] - [ 0.726158979180429, 2.453127709526821, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.224912140000000 ]- # 3 (P) - [ 2.453127710000000, 0.726158980000000, 0.000000000000000 ] - [ -0.726158980000000, 2.453127710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.224912140000000 ]- # 4 (P) - [ 2.453127710473179, -0.726158980819571, 0.000000000000000 ] - [ 0.726158979180429, 2.453127709526821, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.224912140000000 ]- # 5 (Ga) - [ 4.205196130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.205196130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.092013300000000 ]- # 6 (Ga) - [ 4.205196130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.205196130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.092013300000000 ]- # 7 (Se) - [ -1.834331350000000, 0.017280540000000, 0.367313070000000 ] - [ -0.006481710000000, -1.826946780000000, 0.017148330000000 ] - [ 0.076670980000000, -0.080815440000000, -0.555994280000000 ]- # 8 (Se) - [ -1.833468953047833, -0.005983804896897, -0.168805645576347 ] - [ 0.017778445086103, -1.827809176952167, 0.326676614522703 ] - [ -0.108323714005356, 0.025991296463009, -0.555994280000000 ]- # 9 (Se) - [ -1.824116891952167, 0.012379030117734, -0.198507424423653 ] - [ -0.011383219874890, -1.837161238047833, 0.309528284522703 ] - [ 0.031652734005356, 0.106806736463009, -0.555994280000000 ]- # 10 (Se) - [ -1.834331350000000, -0.017280540000000, 0.367313070000000 ] - [ 0.006481710000000, -1.826946780000000, -0.017148330000000 ] - [ 0.076670980000000, 0.080815440000000, -0.555994280000000 ]- # 11 (Se) - [ -1.824116891952167, 0.012379030117734, -0.198507424423653 ] - [ -0.011383219874890, -1.837161238047833, 0.309528284522703 ] - [ 0.031652734005356, 0.106806736463009, -0.555994280000000 ]- # 12 (Se) - [ -1.834331350000000, 0.017280540000000, 0.367313070000000 ] - [ -0.006481710000000, -1.826946780000000, 0.017148330000000 ] - [ 0.076670980000000, -0.080815440000000, -0.555994280000000 ]- # 13 (Se) - [ -1.833468953047833, 0.005983804896897, -0.168805645576347 ] - [ -0.017778445086103, -1.827809176952167, -0.326676614522703 ] - [ -0.108323714005356, -0.025991296463009, -0.555994280000000 ]- # 14 (Se) - [ -1.833468953047833, -0.005983804896897, -0.168805645576347 ] - [ 0.017778445086103, -1.827809176952167, 0.326676614522703 ] - [ -0.108323714005356, 0.025991296463009, -0.555994280000000 ]- # 15 (Se) - [ -1.824116891952167, -0.012379030117734, -0.198507424423653 ] - [ 0.011383219874890, -1.837161238047833, -0.309528284522703 ] - [ 0.031652734005356, -0.106806736463009, -0.555994280000000 ]- # 16 (Se) - [ -1.834331350000000, -0.017280540000000, 0.367313070000000 ] - [ 0.006481710000000, -1.826946780000000, -0.017148330000000 ] - [ 0.076670980000000, 0.080815440000000, -0.555994280000000 ]- # 17 (Se) - [ -1.824116891952167, -0.012379030117734, -0.198507424423653 ] - [ 0.011383219874890, -1.837161238047833, -0.309528284522703 ] - [ 0.031652734005356, -0.106806736463009, -0.555994280000000 ]- # 18 (Se) - [ -1.833468953047833, 0.005983804896897, -0.168805645576347 ] - [ -0.017778445086103, -1.827809176952167, -0.326676614522703 ] - [ -0.108323714005356, -0.025991296463009, -0.555994280000000 ]- # 19 (Ag) - [ 1.872382820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.872382820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.794128110000000 ]- # 20 (Ag) - [ 1.872382820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.872382820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.794128110000000 ]dielectric_constant: - [ 13.663181330000000, 0.000000000000000, 0.000000000000000 ] - 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