# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c7b9a5f-ffde-48cf-9be5-57898130cd91/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 AgIO3 / Pnma (62) / materials id 849271](https://mdr.nims.go.jp/datasets/2b16e373-89fd-437b-83ae-220b0b4b048d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.458805800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.391098690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.077620050000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: I # 5 coordinates: [ 0.498893100000000, 0.250000000000000, 0.504954320000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.998893100000000, 0.250000000000000, 0.995045680000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.001106900000000, 0.750000000000000, 0.004954320000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.501106900000000, 0.750000000000000, 0.495045680000000 ] mass: 126.904470 - symbol: O # 9 coordinates: [ 0.660658240000000, 0.068045310000000, 0.629372420000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.660658240000000, 0.431954690000000, 0.629372420000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.896607220000000, 0.750000000000000, 0.725343250000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.396607220000000, 0.750000000000000, 0.774656750000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.160658240000000, 0.068045310000000, 0.870627580000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.160658240000000, 0.431954690000000, 0.870627580000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.839341760000000, 0.931954690000000, 0.129372420000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.839341760000000, 0.568045310000000, 0.129372420000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.603392780000000, 0.250000000000000, 0.225343250000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.103392780000000, 0.250000000000000, 0.274656750000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.339341760000000, 0.568045310000000, 0.370627580000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.339341760000000, 0.931954690000000, 0.370627580000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.154827383105403, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135297882215127, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164538090860089 ] # c*unit_cell: lattice: - [ 6.458805800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.391098690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.077620050000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.498893100000000, 0.250000000000000, 0.504954320000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.998893100000000, 0.250000000000000, 0.995045680000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.001106900000000, 0.750000000000000, 0.004954320000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.501106900000000, 0.750000000000000, 0.495045680000000 ] mass: 126.904470 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.660658240000000, 0.068045310000000, 0.629372420000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.660658240000000, 0.431954690000000, 0.629372420000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.896607220000000, 0.750000000000000, 0.725343250000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.396607220000000, 0.750000000000000, 0.774656750000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.160658240000000, 0.068045310000000, 0.870627580000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.160658240000000, 0.431954690000000, 0.870627580000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.839341760000000, 0.931954690000000, 0.129372420000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.839341760000000, 0.568045310000000, 0.129372420000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.603392780000000, 0.250000000000000, 0.225343250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.103392780000000, 0.250000000000000, 0.274656750000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.339341760000000, 0.568045310000000, 0.370627580000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.339341760000000, 0.931954690000000, 0.370627580000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.917611600000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.391098690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.155240100000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 13 - symbol: I # 17 coordinates: [ 0.249446550000000, 0.250000000000000, 0.252477160000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.749446550000000, 0.250000000000000, 0.252477160000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.249446550000000, 0.250000000000000, 0.752477160000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.749446550000000, 0.250000000000000, 0.752477160000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 21 coordinates: [ 0.499446550000000, 0.250000000000000, 0.497522840000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.999446550000000, 0.250000000000000, 0.497522840000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.499446550000000, 0.250000000000000, 0.997522840000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.999446550000000, 0.250000000000000, 0.997522840000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 25 coordinates: [ 0.000553450000000, 0.750000000000000, 0.002477160000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.500553450000000, 0.750000000000000, 0.002477160000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.000553450000000, 0.750000000000000, 0.502477160000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.500553450000000, 0.750000000000000, 0.502477160000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.250553450000000, 0.750000000000000, 0.247522840000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.750553450000000, 0.750000000000000, 0.247522840000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.250553450000000, 0.750000000000000, 0.747522840000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.750553450000000, 0.750000000000000, 0.747522840000000 ] mass: 126.904470 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.330329120000000, 0.068045310000000, 0.314686210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.830329120000000, 0.068045310000000, 0.314686210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.330329120000000, 0.068045310000000, 0.814686210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.830329120000000, 0.068045310000000, 0.814686210000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.330329120000000, 0.431954690000000, 0.314686210000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.830329120000000, 0.431954690000000, 0.314686210000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.330329120000000, 0.431954690000000, 0.814686210000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.830329120000000, 0.431954690000000, 0.814686210000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.448303610000000, 0.750000000000000, 0.362671625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.948303610000000, 0.750000000000000, 0.362671625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.448303610000000, 0.750000000000000, 0.862671625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.948303610000000, 0.750000000000000, 0.862671625000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.198303610000000, 0.750000000000000, 0.387328375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.698303610000000, 0.750000000000000, 0.387328375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.198303610000000, 0.750000000000000, 0.887328375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.698303610000000, 0.750000000000000, 0.887328375000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.080329120000000, 0.068045310000000, 0.435313790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.580329120000000, 0.068045310000000, 0.435313790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.080329120000000, 0.068045310000000, 0.935313790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.580329120000000, 0.068045310000000, 0.935313790000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.080329120000000, 0.431954690000000, 0.435313790000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.580329120000000, 0.431954690000000, 0.435313790000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.080329120000000, 0.431954690000000, 0.935313790000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.580329120000000, 0.431954690000000, 0.935313790000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.419670880000000, 0.931954690000000, 0.064686210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.919670880000000, 0.931954690000000, 0.064686210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.419670880000000, 0.931954690000000, 0.564686210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.919670880000000, 0.931954690000000, 0.564686210000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.419670880000000, 0.568045310000000, 0.064686210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.919670880000000, 0.568045310000000, 0.064686210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.419670880000000, 0.568045310000000, 0.564686210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.919670880000000, 0.568045310000000, 0.564686210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.301696390000000, 0.250000000000000, 0.112671625000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.801696390000000, 0.250000000000000, 0.112671625000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.301696390000000, 0.250000000000000, 0.612671625000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.801696390000000, 0.250000000000000, 0.612671625000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.051696390000000, 0.250000000000000, 0.137328375000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.551696390000000, 0.250000000000000, 0.137328375000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.051696390000000, 0.250000000000000, 0.637328375000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.551696390000000, 0.250000000000000, 0.637328375000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.169670880000000, 0.568045310000000, 0.185313790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.669670880000000, 0.568045310000000, 0.185313790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.169670880000000, 0.568045310000000, 0.685313790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.669670880000000, 0.568045310000000, 0.685313790000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.169670880000000, 0.931954690000000, 0.185313790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.669670880000000, 0.931954690000000, 0.185313790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.169670880000000, 0.931954690000000, 0.685313790000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.669670880000000, 0.931954690000000, 0.685313790000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ag) - [ 1.324017260000000, -0.099176030000000, -0.015373660000000 ] - [ -0.048995520000000, 1.220159420000000, -0.189308750000000 ] - [ 0.192987050000000, -0.373348850000000, 1.698117310000000 ]- # 2 (Ag) - [ 1.324017260000000, 0.099176030000000, -0.015373660000000 ] - [ 0.048995520000000, 1.220159420000000, 0.189308750000000 ] - [ 0.192987050000000, 0.373348850000000, 1.698117310000000 ]- # 3 (Ag) - [ 1.324017260000000, -0.099176030000000, 0.015373660000000 ] - [ -0.048995520000000, 1.220159420000000, 0.189308750000000 ] - [ -0.192987050000000, 0.373348850000000, 1.698117310000000 ]- # 4 (Ag) - [ 1.324017260000000, 0.099176030000000, 0.015373660000000 ] - [ 0.048995520000000, 1.220159420000000, -0.189308750000000 ] - [ -0.192987050000000, -0.373348850000000, 1.698117310000000 ]- # 5 (I) - [ 2.025830180000000, 0.000000000000000, 0.454662140000000 ] - [ 0.000000000000000, 5.707989270000000, 0.000000000000000 ] - [ 0.708557310000000, 0.000000000000000, 3.812546300000000 ]- # 6 (I) - [ 2.025830180000000, 0.000000000000000, -0.454662140000000 ] - [ 0.000000000000000, 5.707989270000000, 0.000000000000000 ] - [ -0.708557310000000, 0.000000000000000, 3.812546300000000 ]- # 7 (I) - [ 2.025830180000000, 0.000000000000000, -0.454662140000000 ] - [ 0.000000000000000, 5.707989270000000, 0.000000000000000 ] - [ -0.708557310000000, 0.000000000000000, 3.812546300000000 ]- # 8 (I) - [ 2.025830180000000, 0.000000000000000, 0.454662140000000 ] - [ 0.000000000000000, 5.707989270000000, 0.000000000000000 ] - [ 0.708557310000000, 0.000000000000000, 3.812546300000000 ]- # 9 (O) - [ -1.189719050000000, -0.177368210000000, -0.175781880000000 ] - [ 0.545757200000000, -2.851204860000000, 0.436534610000000 ] - [ -0.549882990000000, 0.473679940000000, -1.547232370000000 ]- # 10 (O) - [ -1.189719050000000, 0.177368210000000, -0.175781880000000 ] - [ -0.545757200000000, -2.851204860000000, -0.436534610000000 ] - [ -0.549882990000000, -0.473679940000000, -1.547232370000000 ]- # 11 (O) - [ -0.970409330000000, 0.000000000000000, -0.091538450000000 ] - [ 0.000000000000000, -1.225738970000000, 0.000000000000000 ] - [ -0.840996860000000, 0.000000000000000, -2.416198880000000 ]- # 12 (O) - [ -0.970409330000000, 0.000000000000000, 0.091538450000000 ] - [ 0.000000000000000, -1.225738970000000, 0.000000000000000 ] - [ 0.840996860000000, 0.000000000000000, -2.416198880000000 ]- # 13 (O) - [ -1.189719050000000, -0.177368210000000, 0.175781880000000 ] - [ 0.545757200000000, -2.851204860000000, -0.436534610000000 ] - [ 0.549882990000000, -0.473679940000000, -1.547232370000000 ]- # 14 (O) - [ -1.189719050000000, 0.177368210000000, 0.175781880000000 ] - [ -0.545757200000000, -2.851204860000000, 0.436534610000000 ] - [ 0.549882990000000, 0.473679940000000, -1.547232370000000 ]- # 15 (O) - [ -1.189719050000000, -0.177368210000000, 0.175781880000000 ] - [ 0.545757200000000, -2.851204860000000, -0.436534610000000 ] - [ 0.549882990000000, -0.473679940000000, -1.547232370000000 ]- # 16 (O) - [ -1.189719050000000, 0.177368210000000, 0.175781880000000 ] - [ -0.545757200000000, -2.851204860000000, 0.436534610000000 ] - [ 0.549882990000000, 0.473679940000000, -1.547232370000000 ]- # 17 (O) - [ -0.970409330000000, 0.000000000000000, 0.091538450000000 ] - [ 0.000000000000000, -1.225738970000000, 0.000000000000000 ] - [ 0.840996860000000, 0.000000000000000, -2.416198880000000 ]- # 18 (O) - [ -0.970409330000000, 0.000000000000000, -0.091538450000000 ] - [ 0.000000000000000, -1.225738970000000, 0.000000000000000 ] - [ -0.840996860000000, 0.000000000000000, -2.416198880000000 ]- # 19 (O) - [ -1.189719050000000, 0.177368210000000, -0.175781880000000 ] - [ -0.545757200000000, -2.851204860000000, -0.436534610000000 ] - [ -0.549882990000000, -0.473679940000000, -1.547232370000000 ]- # 20 (O) - [ -1.189719050000000, -0.177368210000000, -0.175781880000000 ] - [ 0.545757200000000, -2.851204860000000, 0.436534610000000 ] - [ -0.549882990000000, 0.473679940000000, -1.547232370000000 ]dielectric_constant: - [ 5.256087410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.587101480000000, 0.000000000000000 ] - 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