# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d646c623-dab2-4be7-9564-20e81cd5706f/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 Zn(AuF4)2 / P2_1/c (14) / materials id 17512](https://mdr.nims.go.jp/datasets/87410c38-c5fa-4049-b1a5-ae6f9e8789f9) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.523465610000000, 0.000000000000000, 0.002207690000000 ] # a - [ 0.000000000000000, 5.543942790000000, 0.000000000000000 ] # b - [ -3.686499090000000, 0.000000000000000, 10.269906530000000 ] # c points: - symbol: F # 1 coordinates: [ 0.437438190000000, 0.377072040000000, 0.814541170000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.562561810000000, 0.877072040000000, 0.685458830000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.562561810000000, 0.622927960000000, 0.185458830000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.437438190000000, 0.122927960000000, 0.314541170000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.831982220000000, 0.311628750000000, 0.024717690000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.168017780000000, 0.811628750000000, 0.475282310000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.339233100000000, 0.210943280000000, 0.052218210000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.660766900000000, 0.710943280000000, 0.447781790000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.660766900000000, 0.789056720000000, 0.947781790000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.339233100000000, 0.289056720000000, 0.552218210000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.937506250000000, 0.218988930000000, 0.282803080000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.062493750000000, 0.718988930000000, 0.217196920000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.062493750000000, 0.781011070000000, 0.717196920000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.937506250000000, 0.281011070000000, 0.782803080000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.831982220000000, 0.188371250000000, 0.524717690000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.168017780000000, 0.688371250000000, 0.975282310000000 ] mass: 18.998403 - symbol: Zn # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Au # 19 coordinates: [ 0.136008760000000, 0.280903110000000, 0.669288180000000 ] mass: 196.966569 - symbol: Au # 20 coordinates: [ 0.863991240000000, 0.780903110000000, 0.830711820000000 ] mass: 196.966569 - symbol: Au # 21 coordinates: [ 0.863991240000000, 0.719096890000000, 0.330711820000000 ] mass: 196.966569 - symbol: Au # 22 coordinates: [ 0.136008760000000, 0.219096890000000, 0.169288180000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.181019783029769, 0.000000000000000, 0.064979098248058 ] # a* - [ 0.000000000000000, 0.180377041733506, 0.000000000000000 ] # b* - [ -0.000038913262125, 0.000000000000000, 0.097357901298697 ] # c*unit_cell: lattice: - [ 5.523465610000000, 0.000000000000000, 0.002207690000000 ] # a - [ 0.000000000000000, 5.543942790000000, 0.000000000000000 ] # b - [ -3.686499090000000, 0.000000000000000, 10.269906530000000 ] # c points: - symbol: F # 1 coordinates: [ 0.437438190000000, 0.377072040000000, 0.814541170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.562561810000000, 0.877072040000000, 0.685458830000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.562561810000000, 0.622927960000000, 0.185458830000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.437438190000000, 0.122927960000000, 0.314541170000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.831982220000000, 0.311628750000000, 0.024717690000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.168017780000000, 0.811628750000000, 0.475282310000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.339233100000000, 0.210943280000000, 0.052218210000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.660766900000000, 0.710943280000000, 0.447781790000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.660766900000000, 0.789056720000000, 0.947781790000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.339233100000000, 0.289056720000000, 0.552218210000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.937506250000000, 0.218988930000000, 0.282803080000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.062493750000000, 0.718988930000000, 0.217196920000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.062493750000000, 0.781011070000000, 0.717196920000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.937506250000000, 0.281011070000000, 0.782803080000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.831982220000000, 0.188371250000000, 0.524717690000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.168017780000000, 0.688371250000000, 0.975282310000000 ] mass: 18.998403 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.136008760000000, 0.280903110000000, 0.669288180000000 ] mass: 196.966569 reduced_to: 19 - symbol: Au # 20 coordinates: [ 0.863991240000000, 0.780903110000000, 0.830711820000000 ] mass: 196.966569 reduced_to: 20 - symbol: Au # 21 coordinates: [ 0.863991240000000, 0.719096890000000, 0.330711820000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.136008760000000, 0.219096890000000, 0.169288180000000 ] mass: 196.966569 reduced_to: 22supercell: lattice: - [ 11.046931219999999, 0.000000000000000, 0.004415380000000 ] # a - [ 0.000000000000000, 11.087885580000000, 0.000000000000000 ] # b - [ -3.686499090000000, 0.000000000000000, 10.269906530000000 ] # c points: - symbol: F # 1 coordinates: [ 0.218719095000000, 0.188536020000000, 0.814541170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.718719095000000, 0.188536020000000, 0.814541170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.218719095000000, 0.688536020000000, 0.814541170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.718719095000000, 0.688536020000000, 0.814541170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.281280905000000, 0.438536020000000, 0.685458830000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.781280905000000, 0.438536020000000, 0.685458830000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.281280905000000, 0.938536020000000, 0.685458830000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.781280905000000, 0.938536020000000, 0.685458830000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.281280905000000, 0.311463980000000, 0.185458830000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.781280905000000, 0.311463980000000, 0.185458830000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.281280905000000, 0.811463980000000, 0.185458830000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.781280905000000, 0.811463980000000, 0.185458830000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.218719095000000, 0.061463980000000, 0.314541170000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.718719095000000, 0.061463980000000, 0.314541170000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.218719095000000, 0.561463980000000, 0.314541170000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.718719095000000, 0.561463980000000, 0.314541170000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.415991110000000, 0.155814375000000, 0.024717690000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.915991110000000, 0.155814375000000, 0.024717690000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.415991110000000, 0.655814375000000, 0.024717690000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.915991110000000, 0.655814375000000, 0.024717690000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.084008890000000, 0.405814375000000, 0.475282310000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.584008890000000, 0.405814375000000, 0.475282310000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.084008890000000, 0.905814375000000, 0.475282310000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.584008890000000, 0.905814375000000, 0.475282310000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.169616550000000, 0.105471640000000, 0.052218210000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.669616550000000, 0.105471640000000, 0.052218210000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.169616550000000, 0.605471640000000, 0.052218210000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.669616550000000, 0.605471640000000, 0.052218210000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.330383450000000, 0.355471640000000, 0.447781790000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.830383450000000, 0.355471640000000, 0.447781790000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.330383450000000, 0.855471640000000, 0.447781790000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.830383450000000, 0.855471640000000, 0.447781790000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.330383450000000, 0.394528360000000, 0.947781790000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.830383450000000, 0.394528360000000, 0.947781790000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.330383450000000, 0.894528360000000, 0.947781790000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.830383450000000, 0.894528360000000, 0.947781790000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.169616550000000, 0.144528360000000, 0.552218210000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.669616550000000, 0.144528360000000, 0.552218210000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.169616550000000, 0.644528360000000, 0.552218210000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.669616550000000, 0.644528360000000, 0.552218210000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.468753125000000, 0.109494465000000, 0.282803080000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.968753125000000, 0.109494465000000, 0.282803080000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.468753125000000, 0.609494465000000, 0.282803080000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.968753125000000, 0.609494465000000, 0.282803080000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.031246875000000, 0.359494465000000, 0.217196920000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.531246875000000, 0.359494465000000, 0.217196920000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.031246875000000, 0.859494465000000, 0.217196920000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.531246875000000, 0.859494465000000, 0.217196920000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.031246875000000, 0.390505535000000, 0.717196920000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.531246875000000, 0.390505535000000, 0.717196920000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.031246875000000, 0.890505535000000, 0.717196920000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.531246875000000, 0.890505535000000, 0.717196920000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.468753125000000, 0.140505535000000, 0.782803080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.968753125000000, 0.140505535000000, 0.782803080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.468753125000000, 0.640505535000000, 0.782803080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.968753125000000, 0.640505535000000, 0.782803080000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.415991110000000, 0.094185625000000, 0.524717690000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.915991110000000, 0.094185625000000, 0.524717690000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.415991110000000, 0.594185625000000, 0.524717690000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.915991110000000, 0.594185625000000, 0.524717690000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.084008890000000, 0.344185625000000, 0.975282310000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.584008890000000, 0.344185625000000, 0.975282310000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.084008890000000, 0.844185625000000, 0.975282310000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.584008890000000, 0.844185625000000, 0.975282310000000 ] mass: 18.998403 reduced_to: 61 - symbol: Zn # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Au # 73 coordinates: [ 0.068004380000000, 0.140451555000000, 0.669288180000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.568004380000000, 0.140451555000000, 0.669288180000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.068004380000000, 0.640451555000000, 0.669288180000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 76 coordinates: [ 0.568004380000000, 0.640451555000000, 0.669288180000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 77 coordinates: [ 0.431995620000000, 0.390451555000000, 0.830711820000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 78 coordinates: [ 0.931995620000000, 0.390451555000000, 0.830711820000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 79 coordinates: [ 0.431995620000000, 0.890451555000000, 0.830711820000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 80 coordinates: [ 0.931995620000000, 0.890451555000000, 0.830711820000000 ] mass: 196.966569 reduced_to: 77 - symbol: Au # 81 coordinates: [ 0.431995620000000, 0.359548445000000, 0.330711820000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.931995620000000, 0.359548445000000, 0.330711820000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.431995620000000, 0.859548445000000, 0.330711820000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.931995620000000, 0.859548445000000, 0.330711820000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.068004380000000, 0.109548445000000, 0.169288180000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.568004380000000, 0.109548445000000, 0.169288180000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.068004380000000, 0.609548445000000, 0.169288180000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.568004380000000, 0.609548445000000, 0.169288180000000 ] mass: 196.966569 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.812302900000000, -0.255840240000000, -0.659624170000000 ] - [ -0.187203220000000, -0.538709940000000, -0.461713170000000 ] - [ -0.499110340000000, -0.389131040000000, -1.457025720000000 ]- # 2 (F) - [ -0.812302900000000, 0.255840240000000, -0.659624170000000 ] - [ 0.187203220000000, -0.538709940000000, 0.461713170000000 ] - [ -0.499110340000000, 0.389131040000000, -1.457025720000000 ]- # 3 (F) - [ -0.812302900000000, -0.255840240000000, -0.659624170000000 ] - [ -0.187203220000000, -0.538709940000000, -0.461713170000000 ] - [ -0.499110340000000, -0.389131040000000, -1.457025720000000 ]- # 4 (F) - [ -0.812302900000000, 0.255840240000000, -0.659624170000000 ] - [ 0.187203220000000, -0.538709940000000, 0.461713170000000 ] - [ -0.499110340000000, 0.389131040000000, -1.457025720000000 ]- # 5 (F) - [ -1.057388230000000, 0.354201860000000, -0.558733640000000 ] - [ 0.348159510000000, -0.575626530000000, 0.230885060000000 ] - [ -0.705148810000000, 0.383935880000000, -1.121673280000000 ]- # 6 (F) - [ -1.057388230000000, -0.354201860000000, -0.558733640000000 ] - [ -0.348159510000000, -0.575626530000000, -0.230885060000000 ] - [ -0.705148810000000, -0.383935880000000, -1.121673280000000 ]- # 7 (F) - [ -1.296339270000000, -0.288074320000000, 0.626466050000000 ] - [ -0.206199760000000, -0.571716320000000, 0.074520340000000 ] - [ 0.628172140000000, 0.157866090000000, -0.899909770000000 ]- # 8 (F) - [ -1.296339270000000, 0.288074320000000, 0.626466050000000 ] - [ 0.206199760000000, -0.571716320000000, -0.074520340000000 ] - [ 0.628172140000000, -0.157866090000000, -0.899909770000000 ]- # 9 (F) - [ -1.296339270000000, -0.288074320000000, 0.626466050000000 ] - [ -0.206199760000000, -0.571716320000000, 0.074520340000000 ] - [ 0.628172140000000, 0.157866090000000, -0.899909770000000 ]- # 10 (F) - [ -1.296339270000000, 0.288074320000000, 0.626466050000000 ] - [ 0.206199760000000, -0.571716320000000, -0.074520340000000 ] - [ 0.628172140000000, -0.157866090000000, -0.899909770000000 ]- # 11 (F) - [ -0.851623140000000, 0.033634410000000, 0.463282290000000 ] - [ -0.028602610000000, -0.679494230000000, 0.042272590000000 ] - [ 0.446234360000000, 0.010088280000000, -0.637556300000000 ]- # 12 (F) - [ -0.851623140000000, -0.033634410000000, 0.463282290000000 ] - [ 0.028602610000000, -0.679494230000000, -0.042272590000000 ] - [ 0.446234360000000, -0.010088280000000, -0.637556300000000 ]- # 13 (F) - [ -0.851623140000000, 0.033634410000000, 0.463282290000000 ] - [ -0.028602610000000, -0.679494230000000, 0.042272590000000 ] - [ 0.446234360000000, 0.010088280000000, -0.637556300000000 ]- # 14 (F) - [ -0.851623140000000, -0.033634410000000, 0.463282290000000 ] - [ 0.028602610000000, -0.679494230000000, -0.042272590000000 ] - [ 0.446234360000000, -0.010088280000000, -0.637556300000000 ]- # 15 (F) - [ -1.057388230000000, -0.354201860000000, -0.558733640000000 ] - [ -0.348159510000000, -0.575626530000000, -0.230885060000000 ] - [ -0.705148810000000, -0.383935880000000, -1.121673280000000 ]- # 16 (F) - [ -1.057388230000000, 0.354201860000000, -0.558733640000000 ] - [ 0.348159510000000, -0.575626530000000, 0.230885060000000 ] - [ -0.705148810000000, 0.383935880000000, -1.121673280000000 ]- # 17 (Zn) - [ 2.802465510000000, 0.344559240000000, 0.275092530000000 ] - [ -0.144620030000000, 2.150448670000000, 0.249097030000000 ] - [ 0.154742330000000, -0.432298290000000, 2.858114870000000 ]- # 18 (Zn) - [ 2.802465510000000, -0.344559240000000, 0.275092530000000 ] - [ 0.144620030000000, 2.150448670000000, -0.249097030000000 ] - [ 0.154742330000000, 0.432298290000000, 2.858114870000000 ]- # 19 (Au) - [ 2.616420800000000, 0.307100590000000, -0.008936800000000 ] - [ 0.210260730000000, 1.290322690000000, 0.494416250000000 ] - [ 0.052481480000000, 0.360841780000000, 2.687107640000000 ]- # 20 (Au) - [ 2.616420800000000, -0.307100590000000, -0.008936800000000 ] - [ -0.210260730000000, 1.290322690000000, -0.494416250000000 ] - [ 0.052481480000000, -0.360841780000000, 2.687107640000000 ]- # 21 (Au) - [ 2.616420800000000, 0.307100590000000, -0.008936800000000 ] - [ 0.210260730000000, 1.290322690000000, 0.494416250000000 ] - [ 0.052481480000000, 0.360841780000000, 2.687107640000000 ]- # 22 (Au) - [ 2.616420800000000, -0.307100590000000, -0.008936800000000 ] - [ -0.210260730000000, 1.290322690000000, -0.494416250000000 ] - [ 0.052481480000000, -0.360841780000000, 2.687107640000000 ]dielectric_constant: - [ 3.265244080000000, 0.000000000000000, 0.087819160000000 ] - [ 0.000000000000000, 2.489826830000000, 0.000000000000000 ] - [ 0.087819240000000, 0.000000000000000, 3.341610180000000 ]displacements:- atom: 1 displacement: [ 0.0099999992012280, 0.0000000000000000, 0.0000039969287030 ] forces: - [ -0.0913178300000000, -0.0239782000000000, -0.0670093000000000 ] - 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