# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77eadd4a-642e-4a7e-99bf-5aee9d62e903/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 AgTeO3 / P2_1/m (11) / materials id 561489](https://mdr.nims.go.jp/datasets/c1849e2a-6a4a-4a28-b476-197c6a83f70d) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.414274200000000, 0.000000000000000, -0.000163080000000 ] # a - [ 0.000000000000000, 7.428888640000000, 0.000000000000000 ] # b - [ -1.328914550000000, 0.000000000000000, 6.743036470000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.573600960000000, 0.250000000000000, 0.826089140000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.426399040000000, 0.750000000000000, 0.173910860000000 ] mass: 107.868200 - symbol: Te # 5 coordinates: [ 0.520152380000000, 0.750000000000000, 0.681455690000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.479847620000000, 0.250000000000000, 0.318544310000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: O # 9 coordinates: [ 0.239858160000000, 0.514904230000000, 0.326828260000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.741845080000000, 0.064935590000000, 0.269755300000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.669915220000000, 0.750000000000000, 0.949900310000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.891745430000000, 0.750000000000000, 0.436123350000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.239858160000000, 0.985095770000000, 0.326828260000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.108254570000000, 0.250000000000000, 0.563876650000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.741845080000000, 0.435064410000000, 0.269755300000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.258154920000000, 0.935064410000000, 0.730244700000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.760141840000000, 0.014904230000000, 0.673171740000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.760141840000000, 0.485095770000000, 0.673171740000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.258154920000000, 0.564935590000000, 0.730244700000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.330084780000000, 0.250000000000000, 0.050099690000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.184698059094627, 0.000000000000000, 0.036400209190565 ] # a* - [ 0.000000000000000, 0.134609636576811, 0.000000000000000 ] # b* - [ 0.000004466913328, 0.000000000000000, 0.148302020995315 ] # c*unit_cell: lattice: - [ 5.414274200000000, 0.000000000000000, -0.000163080000000 ] # a - [ 0.000000000000000, 7.428888640000000, 0.000000000000000 ] # b - [ -1.328914550000000, 0.000000000000000, 6.743036470000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.573600960000000, 0.250000000000000, 0.826089140000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.426399040000000, 0.750000000000000, 0.173910860000000 ] mass: 107.868200 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.520152380000000, 0.750000000000000, 0.681455690000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.479847620000000, 0.250000000000000, 0.318544310000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.239858160000000, 0.514904230000000, 0.326828260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.741845080000000, 0.064935590000000, 0.269755300000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.669915220000000, 0.750000000000000, 0.949900310000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.891745430000000, 0.750000000000000, 0.436123350000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.239858160000000, 0.985095770000000, 0.326828260000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.108254570000000, 0.250000000000000, 0.563876650000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.741845080000000, 0.435064410000000, 0.269755300000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.258154920000000, 0.935064410000000, 0.730244700000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.760141840000000, 0.014904230000000, 0.673171740000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.760141840000000, 0.485095770000000, 0.673171740000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.258154920000000, 0.564935590000000, 0.730244700000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.330084780000000, 0.250000000000000, 0.050099690000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.828548400000001, 0.000000000000000, -0.000326160000000 ] # a - [ 0.000000000000000, 7.428888640000000, 0.000000000000000 ] # b - [ -2.657829100000000, 0.000000000000000, 13.486072940000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 9 coordinates: [ 0.286800480000000, 0.250000000000000, 0.413044570000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.786800480000000, 0.250000000000000, 0.413044570000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 11 coordinates: [ 0.286800480000000, 0.250000000000000, 0.913044570000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 12 coordinates: [ 0.786800480000000, 0.250000000000000, 0.913044570000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 13 coordinates: [ 0.213199520000000, 0.750000000000000, 0.086955430000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.713199520000000, 0.750000000000000, 0.086955430000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.213199520000000, 0.750000000000000, 0.586955430000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.713199520000000, 0.750000000000000, 0.586955430000000 ] mass: 107.868200 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.260076190000000, 0.750000000000000, 0.340727845000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.760076190000000, 0.750000000000000, 0.340727845000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.260076190000000, 0.750000000000000, 0.840727845000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.760076190000000, 0.750000000000000, 0.840727845000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.239923810000000, 0.250000000000000, 0.159272155000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.739923810000000, 0.250000000000000, 0.159272155000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.239923810000000, 0.250000000000000, 0.659272155000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.739923810000000, 0.250000000000000, 0.659272155000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.119929080000000, 0.514904230000000, 0.163414130000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.619929080000000, 0.514904230000000, 0.163414130000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.119929080000000, 0.514904230000000, 0.663414130000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.619929080000000, 0.514904230000000, 0.663414130000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.370922540000000, 0.064935590000000, 0.134877650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.870922540000000, 0.064935590000000, 0.134877650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.370922540000000, 0.064935590000000, 0.634877650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.870922540000000, 0.064935590000000, 0.634877650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.334957610000000, 0.750000000000000, 0.474950155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.834957610000000, 0.750000000000000, 0.474950155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.334957610000000, 0.750000000000000, 0.974950155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.834957610000000, 0.750000000000000, 0.974950155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.445872715000000, 0.750000000000000, 0.218061675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.945872715000000, 0.750000000000000, 0.218061675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.445872715000000, 0.750000000000000, 0.718061675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.945872715000000, 0.750000000000000, 0.718061675000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.119929080000000, 0.985095770000000, 0.163414130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.619929080000000, 0.985095770000000, 0.163414130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.119929080000000, 0.985095770000000, 0.663414130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.619929080000000, 0.985095770000000, 0.663414130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.054127285000000, 0.250000000000000, 0.281938325000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.554127285000000, 0.250000000000000, 0.281938325000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.054127285000000, 0.250000000000000, 0.781938325000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.554127285000000, 0.250000000000000, 0.781938325000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.370922540000000, 0.435064410000000, 0.134877650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.870922540000000, 0.435064410000000, 0.134877650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.370922540000000, 0.435064410000000, 0.634877650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.870922540000000, 0.435064410000000, 0.634877650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.129077460000000, 0.935064410000000, 0.365122350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.629077460000000, 0.935064410000000, 0.365122350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.129077460000000, 0.935064410000000, 0.865122350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.629077460000000, 0.935064410000000, 0.865122350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.380070920000000, 0.014904230000000, 0.336585870000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.880070920000000, 0.014904230000000, 0.336585870000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.380070920000000, 0.014904230000000, 0.836585870000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.880070920000000, 0.014904230000000, 0.836585870000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.380070920000000, 0.485095770000000, 0.336585870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.880070920000000, 0.485095770000000, 0.336585870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.380070920000000, 0.485095770000000, 0.836585870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.880070920000000, 0.485095770000000, 0.836585870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.129077460000000, 0.564935590000000, 0.365122350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.629077460000000, 0.564935590000000, 0.365122350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.129077460000000, 0.564935590000000, 0.865122350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.629077460000000, 0.564935590000000, 0.865122350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.165042390000000, 0.250000000000000, 0.025049845000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.665042390000000, 0.250000000000000, 0.025049845000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.165042390000000, 0.250000000000000, 0.525049845000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.665042390000000, 0.250000000000000, 0.525049845000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ag) - [ 1.418510030000000, -0.373602730000000, -0.072470330000000 ] - [ -0.215747560000000, 0.960704410000000, -0.211927790000000 ] - [ 0.060391510000000, -0.275619210000000, 1.699635060000000 ]- # 2 (Ag) - [ 1.418510030000000, 0.373602730000000, -0.072470330000000 ] - [ 0.215747560000000, 0.960704410000000, 0.211927790000000 ] - [ 0.060391510000000, 0.275619210000000, 1.699635060000000 ]- # 3 (Ag) - [ 1.243151410000000, 0.000000000000000, -0.176525370000000 ] - [ 0.000000000000000, 1.493634550000000, 0.000000000000000 ] - [ -0.261663210000000, 0.000000000000000, 1.241917090000000 ]- # 4 (Ag) - [ 1.243151410000000, 0.000000000000000, -0.176525370000000 ] - [ 0.000000000000000, 1.493634550000000, 0.000000000000000 ] - [ -0.261663210000000, 0.000000000000000, 1.241917090000000 ]- # 5 (Te) - [ 5.387868860000000, 0.000000000000000, -0.560259310000000 ] - [ 0.000000000000000, 5.865445540000000, 0.000000000000000 ] - [ 0.363931020000000, 0.000000000000000, 2.813766710000000 ]- # 6 (Te) - [ 5.387868860000000, 0.000000000000000, -0.560259310000000 ] - [ 0.000000000000000, 5.865445540000000, 0.000000000000000 ] - [ 0.363931020000000, 0.000000000000000, 2.813766710000000 ]- # 7 (Te) - [ 5.958728260000000, -0.261407280000000, 0.705887240000000 ] - [ 0.709748210000000, 6.190381230000001, -1.070555149999999 ] - [ -0.205077940000000, -0.564442700000000, 4.632774900000000 ]- # 8 (Te) - [ 5.958728260000000, 0.261407280000000, 0.705887240000000 ] - [ -0.709748210000000, 6.190381230000002, 1.070555149999999 ] - [ -0.205077940000000, 0.564442700000000, 4.632774900000000 ]- # 9 (O) - [ -2.477276170000000, 0.897184560000000, 0.353665010000000 ] - [ 0.520007580000000, -2.287453980000000, -0.243802600000000 ] - [ 0.398617030000000, -0.347135260000000, -1.713554780000000 ]- # 10 (O) - [ -2.784868520000000, 1.058028720000000, -0.224167790000000 ] - [ 1.288226860000000, -2.198758680000000, 0.165412920000000 ] - [ -0.394952650000000, 0.277408310000000, -1.663518680000000 ]- # 11 (O) - [ -1.455558760000000, 0.000000000000000, -0.177624040000000 ] - [ 0.000000000000000, -1.283164900000000, 0.000000000000000 ] - [ -0.091495750000000, 0.000000000000000, -2.380539840000000 ]- # 12 (O) - [ -2.028410450000000, 0.000000000000000, 0.021997360000000 ] - [ 0.000000000000000, -4.254575510000000, 0.000000000000000 ] - [ 0.126585600000000, 0.000000000000000, -1.253406990000000 ]- # 13 (O) - [ -2.477276170000000, -0.897184560000000, 0.353665010000000 ] - [ -0.520007580000000, -2.287453980000000, 0.243802600000000 ] - [ 0.398617030000000, 0.347135260000000, -1.713554780000000 ]- # 14 (O) - [ -2.028410450000000, 0.000000000000000, 0.021997360000000 ] - [ 0.000000000000000, -4.254575510000000, 0.000000000000000 ] - [ 0.126585600000000, 0.000000000000000, -1.253406990000000 ]- # 15 (O) - [ -2.784868520000000, -1.058028720000000, -0.224167790000000 ] - [ -1.288226860000000, -2.198758680000000, -0.165412920000000 ] - [ -0.394952650000000, -0.277408310000000, -1.663518680000000 ]- # 16 (O) - [ -2.784868520000000, 1.058028720000000, -0.224167790000000 ] - [ 1.288226860000000, -2.198758680000000, 0.165412920000000 ] - [ -0.394952650000000, 0.277408310000000, -1.663518680000000 ]- # 17 (O) - [ -2.477276170000000, -0.897184560000000, 0.353665010000000 ] - [ -0.520007580000000, -2.287453980000000, 0.243802600000000 ] - [ 0.398617030000000, 0.347135260000000, -1.713554780000000 ]- # 18 (O) - [ -2.477276170000000, 0.897184560000000, 0.353665010000000 ] - [ 0.520007580000000, -2.287453980000000, -0.243802600000000 ] - [ 0.398617030000000, -0.347135260000000, -1.713554780000000 ]- # 19 (O) - [ -2.784868520000000, -1.058028720000000, -0.224167790000000 ] - [ -1.288226860000000, -2.198758680000000, -0.165412920000000 ] - [ -0.394952650000000, -0.277408310000000, -1.663518680000000 ]- # 20 (O) - [ -1.455558760000000, 0.000000000000000, -0.177624040000000 ] - [ 0.000000000000000, -1.283164900000000, 0.000000000000000 ] - [ -0.091495750000000, 0.000000000000000, -2.380539840000000 ]dielectric_constant: - [ 6.526493340000000, 0.000000000000000, 0.016029810000000 ] - [ 0.000000000000000, 6.693126710000000, 0.000000000000000 ] - 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