# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d93367c0-8fa5-460d-bda8-1da37f08b641/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 BaH5BrO3 / P4/nmm (129) / materials id 642844](https://mdr.nims.go.jp/datasets/7491a8f5-f7ad-4878-a581-2b8a5b7d810d) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.541688170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.541688170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.841373900000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.812006630000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.187993370000000 ] mass: 137.327000 - symbol: H # 3 coordinates: [ 0.184013550000000, 0.000000000000000, 0.627197140000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.815986450000000, 0.000000000000000, 0.627197140000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.684013550000000, 0.627197140000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.315986450000000, 0.627197140000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.315986450000000, 0.500000000000000, 0.372802860000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.684013550000000, 0.500000000000000, 0.372802860000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.815986450000000, 0.372802860000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.184013550000000, 0.372802860000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.490674000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509326000000000 ] mass: 1.007940 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.905423590000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.094576410000000 ] mass: 79.904000 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677395360000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.677395360000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322604640000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322604640000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.572993480000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.427006520000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.220182443745362, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.220182443745362, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.084449660017914 ] # c*unit_cell: lattice: - [ 4.541688170000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.541688170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.841373900000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.812006630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.187993370000000 ] mass: 137.327000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.184013550000000, 0.000000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.815986450000000, 0.000000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.684013550000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.315986450000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.315986450000000, 0.500000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.684013550000000, 0.500000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.815986450000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.184013550000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.490674000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509326000000000 ] mass: 1.007940 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.905423590000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.094576410000000 ] mass: 79.904000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.572993480000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.427006520000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.083376339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.083376339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.841373900000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.812006630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.812006630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.812006630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.812006630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.187993370000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.187993370000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.187993370000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.187993370000000 ] mass: 137.327000 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.092006775000000, 0.000000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.592006775000000, 0.000000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.092006775000000, 0.500000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.592006775000000, 0.500000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.407993225000000, 0.000000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.907993225000000, 0.000000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.407993225000000, 0.500000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.907993225000000, 0.500000000000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.250000000000000, 0.342006775000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.750000000000000, 0.342006775000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.250000000000000, 0.842006775000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.750000000000000, 0.842006775000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.250000000000000, 0.157993225000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.750000000000000, 0.157993225000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.250000000000000, 0.657993225000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.750000000000000, 0.657993225000000, 0.627197140000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.157993225000000, 0.250000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.657993225000000, 0.250000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.157993225000000, 0.750000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.657993225000000, 0.750000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.342006775000000, 0.250000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.842006775000000, 0.250000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.342006775000000, 0.750000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.842006775000000, 0.750000000000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.407993225000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.407993225000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.000000000000000, 0.907993225000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.907993225000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.000000000000000, 0.092006775000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.092006775000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.592006775000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.592006775000000, 0.372802860000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.490674000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.490674000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.490674000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.490674000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.509326000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.509326000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.509326000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.509326000000000 ] mass: 1.007940 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.905423590000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.905423590000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.905423590000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.905423590000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.094576410000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.094576410000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.094576410000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.094576410000000 ] mass: 79.904000 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.677395360000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.322604640000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.572993480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.572993480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.572993480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.572993480000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.427006520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.427006520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.427006520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.427006520000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 2.621916210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.621916210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.335153310000000 ]- # 2 (Ba) - [ 2.621916210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.621916210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.335153310000000 ]- # 3 (H) - [ 1.353446090000000, 0.000000000000000, -0.598935930000000 ] - [ 0.000000000000000, 0.315613820000000, 0.000000000000000 ] - [ -0.581788160000000, 0.000000000000000, 0.558837140000000 ]- # 4 (H) - [ 1.353446090000000, 0.000000000000000, 0.598935930000000 ] - [ 0.000000000000000, 0.315613820000000, 0.000000000000000 ] - [ 0.581788160000000, 0.000000000000000, 0.558837140000000 ]- # 5 (H) - [ 0.315613820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.353446090000000, -0.598935930000000 ] - [ 0.000000000000000, -0.581788160000000, 0.558837140000000 ]- # 6 (H) - [ 0.315613820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.353446090000000, 0.598935930000000 ] - [ 0.000000000000000, 0.581788160000000, 0.558837140000000 ]- # 7 (H) - [ 1.353446090000000, 0.000000000000000, -0.598935930000000 ] - [ 0.000000000000000, 0.315613820000000, 0.000000000000000 ] - [ -0.581788160000000, 0.000000000000000, 0.558837140000000 ]- # 8 (H) - [ 1.353446090000000, 0.000000000000000, 0.598935930000000 ] - [ 0.000000000000000, 0.315613820000000, 0.000000000000000 ] - [ 0.581788160000000, 0.000000000000000, 0.558837140000000 ]- # 9 (H) - [ 0.315613820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.353446090000000, -0.598935930000000 ] - [ 0.000000000000000, -0.581788160000000, 0.558837140000000 ]- # 10 (H) - [ 0.315613820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.353446090000000, 0.598935930000000 ] - [ 0.000000000000000, 0.581788160000000, 0.558837140000000 ]- # 11 (H) - [ 0.349673490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.349673490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.268670300000000 ]- # 12 (H) - [ 0.349673490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.349673490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.268670300000000 ]- # 13 (Br) - [ -1.307693810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.307693810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.941462550000000 ]- # 14 (Br) - [ -1.307693810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.307693810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.941462550000000 ]- # 15 (O) - [ -1.947638420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.317401450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.336075200000000 ]- # 16 (O) - [ -1.317401450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.947638420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.336075200000000 ]- # 17 (O) - [ -1.947638420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.317401450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.336075200000000 ]- # 18 (O) - [ -1.317401450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.947638420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.336075200000000 ]- # 19 (O) - [ -1.736975850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.736975850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225559190000000 ]- # 20 (O) - [ -1.736975850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.736975850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.225559190000000 ]dielectric_constant: - [ 3.117961390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.117961390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.886205080000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0522047600000000, 0.0000000000000000, 0.0004756100000000 ] - [ 0.0159969300000000, 0.0000000000000000, 0.0001933700000000 ] - [ -0.0055713100000000, 0.0000000000000000, 0.0001779300000000 ] - [ 0.0052055600000000, 0.0000000000000000, 0.0001952700000000 ] - [ -0.0000332300000000, 0.0000540100000000, 0.0012119000000000 ] - [ -0.0000250600000000, -0.0000499000000000, -0.0015880400000000 ] - [ -0.0000332300000000, -0.0000540100000000, 0.0012119000000000 ] - [ -0.0000250600000000, 0.0000499000000000, -0.0015880400000000 ] - [ -0.0018913700000000, -0.0021404100000000, -0.0008712200000000 ] - [ 0.0023172600000000, 0.0005503200000000, -0.0004592000000000 ] - [ -0.0018913700000000, 0.0021404100000000, -0.0008712200000000 ] - [ 0.0023172600000000, -0.0005503200000000, -0.0004592000000000 ] - [ 0.0013304600000000, -0.0005526700000000, 0.0001501300000000 ] - [ -0.0028309500000000, 0.0021392700000000, 0.0005796600000000 ] - [ 0.0013304600000000, 0.0005526700000000, 0.0001501300000000 ] - [ -0.0028309500000000, -0.0021392700000000, 0.0005796600000000 ] - 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