# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2fbc2e0-85f7-42ee-baee-41484127034f/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 ZrPbO3 / Pnma (62) / materials id 755798](https://mdr.nims.go.jp/datasets/ada1fc97-b4a5-4657-95f9-dbda13fdc968) ## 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: - [ 5.828391060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.230409720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.809273140000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Pb # 5 coordinates: [ 0.520515160000000, 0.250000000000000, 0.005829330000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.020515160000000, 0.250000000000000, 0.494170670000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.979484840000000, 0.750000000000000, 0.505829330000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.479484840000000, 0.750000000000000, 0.994170670000000 ] mass: 207.200000 - symbol: O # 9 coordinates: [ 0.011719070000000, 0.750000000000000, 0.071482940000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.285615050000000, 0.037396360000000, 0.213982320000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.285615050000000, 0.462603640000000, 0.213982320000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.785615050000000, 0.037396360000000, 0.286017680000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.785615050000000, 0.462603640000000, 0.286017680000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.511719070000000, 0.750000000000000, 0.428517060000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.488280930000000, 0.250000000000000, 0.571482940000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.214384950000000, 0.537396360000000, 0.713982320000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.214384950000000, 0.962603640000000, 0.713982320000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.714384950000000, 0.537396360000000, 0.786017680000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.714384950000000, 0.962603640000000, 0.786017680000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.988280930000000, 0.250000000000000, 0.928517060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.171573936907384, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.121500634114239, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.172138574981861 ] # c*unit_cell: lattice: - [ 5.828391060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.230409720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.809273140000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 3 - symbol: Zr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.520515160000000, 0.250000000000000, 0.005829330000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.020515160000000, 0.250000000000000, 0.494170670000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.979484840000000, 0.750000000000000, 0.505829330000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.479484840000000, 0.750000000000000, 0.994170670000000 ] mass: 207.200000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.011719070000000, 0.750000000000000, 0.071482940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.285615050000000, 0.037396360000000, 0.213982320000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.285615050000000, 0.462603640000000, 0.213982320000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.785615050000000, 0.037396360000000, 0.286017680000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.785615050000000, 0.462603640000000, 0.286017680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.511719070000000, 0.750000000000000, 0.428517060000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.488280930000000, 0.250000000000000, 0.571482940000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.214384950000000, 0.537396360000000, 0.713982320000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.214384950000000, 0.962603640000000, 0.713982320000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.714384950000000, 0.537396360000000, 0.786017680000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.714384950000000, 0.962603640000000, 0.786017680000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.988280930000000, 0.250000000000000, 0.928517060000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.656782120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.230409720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.618546280000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.260257580000000, 0.250000000000000, 0.002914665000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.760257580000000, 0.250000000000000, 0.002914665000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.260257580000000, 0.250000000000000, 0.502914665000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.760257580000000, 0.250000000000000, 0.502914665000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.010257580000000, 0.250000000000000, 0.247085335000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.510257580000000, 0.250000000000000, 0.247085335000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.010257580000000, 0.250000000000000, 0.747085335000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.510257580000000, 0.250000000000000, 0.747085335000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.489742420000000, 0.750000000000000, 0.252914665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.989742420000000, 0.750000000000000, 0.252914665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.489742420000000, 0.750000000000000, 0.752914665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.989742420000000, 0.750000000000000, 0.752914665000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.239742420000000, 0.750000000000000, 0.497085335000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.739742420000000, 0.750000000000000, 0.497085335000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.239742420000000, 0.750000000000000, 0.997085335000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.739742420000000, 0.750000000000000, 0.997085335000000 ] mass: 207.200000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.005859535000000, 0.750000000000000, 0.035741470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.505859535000000, 0.750000000000000, 0.035741470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.005859535000000, 0.750000000000000, 0.535741470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.505859535000000, 0.750000000000000, 0.535741470000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.142807525000000, 0.037396360000000, 0.106991160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.642807525000000, 0.037396360000000, 0.106991160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.142807525000000, 0.037396360000000, 0.606991160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.642807525000000, 0.037396360000000, 0.606991160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.142807525000000, 0.462603640000000, 0.106991160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.642807525000000, 0.462603640000000, 0.106991160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.142807525000000, 0.462603640000000, 0.606991160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.642807525000000, 0.462603640000000, 0.606991160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.392807525000000, 0.037396360000000, 0.143008840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.892807525000000, 0.037396360000000, 0.143008840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.392807525000000, 0.037396360000000, 0.643008840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.892807525000000, 0.037396360000000, 0.643008840000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.392807525000000, 0.462603640000000, 0.143008840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.892807525000000, 0.462603640000000, 0.143008840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.392807525000000, 0.462603640000000, 0.643008840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.892807525000000, 0.462603640000000, 0.643008840000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.255859535000000, 0.750000000000000, 0.214258530000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.755859535000000, 0.750000000000000, 0.214258530000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.255859535000000, 0.750000000000000, 0.714258530000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.755859535000000, 0.750000000000000, 0.714258530000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.244140465000000, 0.250000000000000, 0.285741470000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.744140465000000, 0.250000000000000, 0.285741470000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.244140465000000, 0.250000000000000, 0.785741470000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.744140465000000, 0.250000000000000, 0.785741470000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.107192475000000, 0.537396360000000, 0.356991160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.607192475000000, 0.537396360000000, 0.356991160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.107192475000000, 0.537396360000000, 0.856991160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.607192475000000, 0.537396360000000, 0.856991160000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.107192475000000, 0.962603640000000, 0.356991160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.607192475000000, 0.962603640000000, 0.356991160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.107192475000000, 0.962603640000000, 0.856991160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.607192475000000, 0.962603640000000, 0.856991160000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.357192475000000, 0.537396360000000, 0.393008840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.857192475000000, 0.537396360000000, 0.393008840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.357192475000000, 0.537396360000000, 0.893008840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.857192475000000, 0.537396360000000, 0.893008840000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.357192475000000, 0.962603640000000, 0.393008840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.857192475000000, 0.962603640000000, 0.393008840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.357192475000000, 0.962603640000000, 0.893008840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.857192475000000, 0.962603640000000, 0.893008840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.494140465000000, 0.250000000000000, 0.464258530000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.994140465000000, 0.250000000000000, 0.464258530000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.494140465000000, 0.250000000000000, 0.964258530000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.994140465000000, 0.250000000000000, 0.964258530000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Zr) - [ 5.961002640000000, -0.145624540000000, 0.202495120000000 ] - [ 0.004101270000000, 6.116135160000000, 0.199504860000000 ] - [ 0.049289730000000, 0.025866560000000, 6.061274000000000 ]- # 2 (Zr) - [ 5.961002640000000, 0.145624540000000, 0.202495120000000 ] - [ -0.004101270000000, 6.116135160000000, -0.199504860000000 ] - [ 0.049289730000000, -0.025866560000000, 6.061274000000000 ]- # 3 (Zr) - [ 5.961002640000000, -0.145624540000000, -0.202495120000000 ] - [ 0.004101270000000, 6.116135160000000, -0.199504860000000 ] - [ -0.049289730000000, -0.025866560000000, 6.061274000000000 ]- # 4 (Zr) - [ 5.961002640000000, 0.145624540000000, -0.202495120000000 ] - [ -0.004101270000000, 6.116135160000000, 0.199504860000000 ] - [ -0.049289730000000, 0.025866560000000, 6.061274000000000 ]- # 5 (Pb) - [ 3.537365530000000, 0.000000000000000, -0.307742070000000 ] - [ 0.000000000000000, 3.588976830000000, 0.000000000000000 ] - [ -0.405448970000000, 0.000000000000000, 3.805687460000000 ]- # 6 (Pb) - [ 3.537365530000000, 0.000000000000000, 0.307742070000000 ] - [ 0.000000000000000, 3.588976830000000, 0.000000000000000 ] - [ 0.405448970000000, 0.000000000000000, 3.805687460000000 ]- # 7 (Pb) - [ 3.537365530000000, 0.000000000000000, 0.307742070000000 ] - [ 0.000000000000000, 3.588976830000000, 0.000000000000000 ] - [ 0.405448970000000, 0.000000000000000, 3.805687460000000 ]- # 8 (Pb) - [ 3.537365530000000, 0.000000000000000, -0.307742070000000 ] - [ 0.000000000000000, 3.588976830000000, 0.000000000000000 ] - [ -0.405448970000000, 0.000000000000000, 3.805687460000000 ]- # 9 (O) - [ -2.235752820000000, 0.000000000000000, 0.153891000000000 ] - [ 0.000000000000000, -4.723788140000000, 0.000000000000000 ] - [ 0.146262330000000, 0.000000000000000, -2.703436750000000 ]- # 10 (O) - [ -3.631307680000000, -0.159367230000000, -1.027753780000000 ] - [ -0.191628720000000, -2.490661930000000, 0.015411090000000 ] - [ -1.062933840000000, 0.030736830000000, -3.581762350000000 ]- # 11 (O) - [ -3.631307680000000, 0.159367230000000, -1.027753780000000 ] - [ 0.191628720000000, -2.490661930000000, -0.015411090000000 ] - [ -1.062933840000000, -0.030736830000000, -3.581762350000000 ]- # 12 (O) - [ -3.631307680000000, -0.159367230000000, 1.027753780000000 ] - [ -0.191628720000000, -2.490661930000000, -0.015411090000000 ] - [ 1.062933840000000, -0.030736830000000, -3.581762350000000 ]- # 13 (O) - [ -3.631307680000000, 0.159367230000000, 1.027753780000000 ] - [ 0.191628720000000, -2.490661930000000, 0.015411090000000 ] - [ 1.062933840000000, 0.030736830000000, -3.581762350000000 ]- # 14 (O) - [ -2.235752820000000, 0.000000000000000, -0.153891000000000 ] - [ 0.000000000000000, -4.723788140000000, 0.000000000000000 ] - [ -0.146262330000000, 0.000000000000000, -2.703436750000000 ]- # 15 (O) - [ -2.235752820000000, 0.000000000000000, -0.153891000000000 ] - [ 0.000000000000000, -4.723788140000000, 0.000000000000000 ] - [ -0.146262330000000, 0.000000000000000, -2.703436750000000 ]- # 16 (O) - [ -3.631307680000000, 0.159367230000000, 1.027753780000000 ] - [ 0.191628720000000, -2.490661930000000, 0.015411090000000 ] - [ 1.062933840000000, 0.030736830000000, -3.581762350000000 ]- # 17 (O) - [ -3.631307680000000, -0.159367230000000, 1.027753780000000 ] - [ -0.191628720000000, -2.490661930000000, -0.015411090000000 ] - [ 1.062933840000000, -0.030736830000000, -3.581762350000000 ]- # 18 (O) - [ -3.631307680000000, 0.159367230000000, -1.027753780000000 ] - [ 0.191628720000000, -2.490661930000000, -0.015411090000000 ] - [ -1.062933840000000, -0.030736830000000, -3.581762350000000 ]- # 19 (O) - [ -3.631307680000000, -0.159367230000000, -1.027753780000000 ] - [ -0.191628720000000, -2.490661930000000, 0.015411090000000 ] - [ -1.062933840000000, 0.030736830000000, -3.581762350000000 ]- # 20 (O) - [ -2.235752820000000, 0.000000000000000, 0.153891000000000 ] - [ 0.000000000000000, -4.723788140000000, 0.000000000000000 ] - [ 0.146262330000000, 0.000000000000000, -2.703436750000000 ]dielectric_constant: - [ 6.483623250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.770247910000000, 0.000000000000000 ] - 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