# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6450c3a8-c2b1-4c59-9de9-e103e42bfbad/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 ZnS / P3m1 (156) / materials id 557308](https://mdr.nims.go.jp/datasets/29d8102f-77a5-4be6-9b0d-265d8007a160) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.786052510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893026260000000, 3.278817650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.934628660000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400104430000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.799877050000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200074940000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.300158660000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.699937970000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999912970000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.099963250000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500042160000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899797000000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.599989050000000 ] mass: 65.380000 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.924826520000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.325149920000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.025049770000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.525036780000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.425092480000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.225214000000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724927860000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824872380000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624985330000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124987470000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264127345661141, 0.152493994693678, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304987988581799, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.032326232552875 ] # c*unit_cell: lattice: - [ 3.786052510000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893026260000000, 3.278817650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.934628660000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400104430000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.799877050000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200074940000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.300158660000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.699937970000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999912970000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.099963250000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500042160000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899797000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.599989050000000 ] mass: 65.380000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.924826520000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.325149920000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.025049770000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.525036780000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.425092480000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.225214000000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724927860000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824872380000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624985330000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124987470000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 7.572105020000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.786052520000000, 6.557635300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.934628660000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400104430000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.400104430000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.400104430000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.400104430000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.799877050000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.799877050000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.799877050000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.799877050000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.200074940000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.200074940000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.200074940000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.200074940000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.300158660000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.300158660000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.300158660000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.300158660000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.699937970000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.699937970000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.699937970000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.699937970000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999912970000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.999912970000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.999912970000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.999912970000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.099963250000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.099963250000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.099963250000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.099963250000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500042160000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500042160000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500042160000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500042160000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.899797000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.899797000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.899797000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.899797000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.599989050000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.599989050000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.599989050000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.599989050000000 ] mass: 65.380000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.924826520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.924826520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.924826520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.924826520000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.325149920000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.325149920000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.325149920000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.325149920000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.025049770000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.025049770000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.025049770000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.025049770000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.525036780000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.525036780000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.525036780000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.525036780000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.425092480000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.425092480000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.425092480000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.425092480000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.225214000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.225214000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.225214000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.225214000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.724927860000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.724927860000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.724927860000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.724927860000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.824872380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.824872380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.824872380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.824872380000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624985330000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.624985330000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624985330000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.624985330000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.124987470000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.124987470000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.124987470000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.124987470000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Zn) - [ 2.001246360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.001246360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.958448960000000 ]- # 2 (Zn) - [ 2.000830180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.000830180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.959858800000000 ]- # 3 (Zn) - [ 1.978484390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.978484390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.960790330000000 ]- # 4 (Zn) - [ 2.003757090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.003757090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.962743540000000 ]- # 5 (Zn) - [ 2.001084750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.001084750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.958094830000000 ]- # 6 (Zn) - [ 1.977868890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.977868890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.962210230000000 ]- # 7 (Zn) - [ 1.963908760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.963908760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.991897450000000 ]- # 8 (Zn) - [ 2.001196030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.001196030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.957521650000000 ]- # 9 (Zn) - [ 1.961458880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.961458880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.987027470000000 ]- # 10 (Zn) - [ 2.001188430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.001188430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.957327780000000 ]- # 11 (S) - [ -1.972715690000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.972715690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.984938600000000 ]- # 12 (S) - [ -2.001236320000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.001236320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.956981640000000 ]- # 13 (S) - [ -1.968369760000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.968369760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.971236520000000 ]- # 14 (S) - [ -2.001794080000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.001794080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.957354000000000 ]- # 15 (S) - [ -2.001631590000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.001631590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.957299870000000 ]- # 16 (S) - [ -1.977142230000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.977142230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.978554000000000 ]- # 17 (S) - [ -2.001099530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.001099530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.957266350000000 ]- # 18 (S) - [ -1.992683480000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.992683480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.950159200000000 ]- # 19 (S) - [ -2.001736550000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.001736550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.957476410000000 ]- # 20 (S) - [ -1.972614510000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.972614510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.984654450000000 ]dielectric_constant: - [ 6.356641090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.356641090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.126602840000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0718301900000000, -0.0010404500000000, -0.0007437000000000 ] - [ 0.0113370600000000, 0.0000476100000000, 0.0000205000000000 ] - [ -0.0006146500000000, -0.0068882800000000, 0.0031930600000000 ] - [ -0.0005949600000000, 0.0068814700000000, -0.0031640200000000 ] - [ -0.0000069000000000, -0.0000026600000000, 0.0004230600000000 ] - [ -0.0000178700000000, 0.0000198100000000, 0.0004685800000000 ] - [ -0.0000326500000000, 0.0000110600000000, 0.0004433400000000 ] - [ 0.0000069300000000, 0.0000048900000000, 0.0004449700000000 ] - [ -0.0000138300000000, -0.0002191800000000, 0.0003148100000000 ] - [ -0.0000168500000000, 0.0002335900000000, 0.0001565000000000 ] - [ -0.0005138200000000, 0.0000097300000000, 0.0002355100000000 ] - [ 0.0003770600000000, 0.0000076100000000, 0.0002350300000000 ] - [ -0.0001598400000000, 0.0000058300000000, 0.0001005600000000 ] - 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