# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79681ae9-9718-42e8-9fec-2b182b9a36be/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 ErAlO3 / Pnma (62) / materials id 756458](https://mdr.nims.go.jp/datasets/a3d9b28b-fb71-4bb9-857d-5a3b7af0ad86) ## 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: - [ 5.326698240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.319043640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.113199580000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.938949420000000, 0.250000000000000, 0.015440960000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.438949420000000, 0.250000000000000, 0.484559040000000 ] mass: 167.259000 - symbol: Er # 3 coordinates: [ 0.561050580000000, 0.750000000000000, 0.515440960000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.061050580000000, 0.750000000000000, 0.984559040000000 ] mass: 167.259000 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: O # 9 coordinates: [ 0.473628470000000, 0.750000000000000, 0.093191980000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.202381700000000, 0.048700950000000, 0.201263170000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.202381700000000, 0.451299050000000, 0.201263170000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.702381700000000, 0.451299050000000, 0.298736830000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.702381700000000, 0.048700950000000, 0.298736830000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.973628470000000, 0.750000000000000, 0.406808020000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.026371530000000, 0.250000000000000, 0.593191980000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.297618300000000, 0.548700950000000, 0.701263170000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.297618300000000, 0.951299050000000, 0.701263170000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.797618300000000, 0.548700950000000, 0.798736830000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.797618300000000, 0.951299050000000, 0.798736830000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.526371530000000, 0.250000000000000, 0.906808020000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.187733555561803, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.136629872588108, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.195572260451449 ] # c*unit_cell: lattice: - [ 5.326698240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.319043640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.113199580000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.938949420000000, 0.250000000000000, 0.015440960000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.438949420000000, 0.250000000000000, 0.484559040000000 ] mass: 167.259000 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.561050580000000, 0.750000000000000, 0.515440960000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.061050580000000, 0.750000000000000, 0.984559040000000 ] mass: 167.259000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.473628470000000, 0.750000000000000, 0.093191980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.202381700000000, 0.048700950000000, 0.201263170000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.202381700000000, 0.451299050000000, 0.201263170000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.702381700000000, 0.451299050000000, 0.298736830000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.702381700000000, 0.048700950000000, 0.298736830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.973628470000000, 0.750000000000000, 0.406808020000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.026371530000000, 0.250000000000000, 0.593191980000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.297618300000000, 0.548700950000000, 0.701263170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.297618300000000, 0.951299050000000, 0.701263170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.797618300000000, 0.548700950000000, 0.798736830000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.797618300000000, 0.951299050000000, 0.798736830000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.526371530000000, 0.250000000000000, 0.906808020000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.653396480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.319043640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.226399160000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.469474710000000, 0.250000000000000, 0.007720480000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.969474710000000, 0.250000000000000, 0.007720480000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.469474710000000, 0.250000000000000, 0.507720480000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 4 coordinates: [ 0.969474710000000, 0.250000000000000, 0.507720480000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 5 coordinates: [ 0.219474710000000, 0.250000000000000, 0.242279520000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.719474710000000, 0.250000000000000, 0.242279520000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 7 coordinates: [ 0.219474710000000, 0.250000000000000, 0.742279520000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 8 coordinates: [ 0.719474710000000, 0.250000000000000, 0.742279520000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 9 coordinates: [ 0.280525290000000, 0.750000000000000, 0.257720480000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 10 coordinates: [ 0.780525290000000, 0.750000000000000, 0.257720480000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 11 coordinates: [ 0.280525290000000, 0.750000000000000, 0.757720480000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 12 coordinates: [ 0.780525290000000, 0.750000000000000, 0.757720480000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 13 coordinates: [ 0.030525290000000, 0.750000000000000, 0.492279520000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 14 coordinates: [ 0.530525290000000, 0.750000000000000, 0.492279520000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 15 coordinates: [ 0.030525290000000, 0.750000000000000, 0.992279520000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 16 coordinates: [ 0.530525290000000, 0.750000000000000, 0.992279520000000 ] mass: 167.259000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.236814235000000, 0.750000000000000, 0.046595990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.736814235000000, 0.750000000000000, 0.046595990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.236814235000000, 0.750000000000000, 0.546595990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.736814235000000, 0.750000000000000, 0.546595990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.101190850000000, 0.048700950000000, 0.100631585000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.601190850000000, 0.048700950000000, 0.100631585000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.101190850000000, 0.048700950000000, 0.600631585000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.601190850000000, 0.048700950000000, 0.600631585000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.101190850000000, 0.451299050000000, 0.100631585000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.601190850000000, 0.451299050000000, 0.100631585000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.101190850000000, 0.451299050000000, 0.600631585000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.601190850000000, 0.451299050000000, 0.600631585000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.351190850000000, 0.451299050000000, 0.149368415000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.851190850000000, 0.451299050000000, 0.149368415000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.351190850000000, 0.451299050000000, 0.649368415000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.851190850000000, 0.451299050000000, 0.649368415000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.351190850000000, 0.048700950000000, 0.149368415000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.851190850000000, 0.048700950000000, 0.149368415000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.351190850000000, 0.048700950000000, 0.649368415000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.851190850000000, 0.048700950000000, 0.649368415000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.486814235000000, 0.750000000000000, 0.203404010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.986814235000000, 0.750000000000000, 0.203404010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.486814235000000, 0.750000000000000, 0.703404010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.986814235000000, 0.750000000000000, 0.703404010000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.013185765000000, 0.250000000000000, 0.296595990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.513185765000000, 0.250000000000000, 0.296595990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.013185765000000, 0.250000000000000, 0.796595990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.513185765000000, 0.250000000000000, 0.796595990000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.148809150000000, 0.548700950000000, 0.350631585000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.648809150000000, 0.548700950000000, 0.350631585000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.148809150000000, 0.548700950000000, 0.850631585000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.648809150000000, 0.548700950000000, 0.850631585000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.148809150000000, 0.951299050000000, 0.350631585000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.648809150000000, 0.951299050000000, 0.350631585000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.148809150000000, 0.951299050000000, 0.850631585000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.648809150000000, 0.951299050000000, 0.850631585000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.398809150000000, 0.548700950000000, 0.399368415000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.898809150000000, 0.548700950000000, 0.399368415000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.398809150000000, 0.548700950000000, 0.899368415000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.898809150000000, 0.548700950000000, 0.899368415000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.398809150000000, 0.951299050000000, 0.399368415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.898809150000000, 0.951299050000000, 0.399368415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.398809150000000, 0.951299050000000, 0.899368415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.898809150000000, 0.951299050000000, 0.899368415000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.263185765000000, 0.250000000000000, 0.453404010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.763185765000000, 0.250000000000000, 0.453404010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.263185765000000, 0.250000000000000, 0.953404010000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.763185765000000, 0.250000000000000, 0.953404010000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Er) - [ 3.848116840000000, 0.000000000000000, -0.026927150000000 ] - [ 0.000000000000000, 3.645867360000000, 0.000000000000000 ] - [ 0.181752220000000, 0.000000000000000, 3.987377870000000 ]- # 2 (Er) - [ 3.848116840000001, 0.000000000000000, 0.026927150000000 ] - [ 0.000000000000000, 3.645867360000000, 0.000000000000000 ] - [ -0.181752220000000, 0.000000000000000, 3.987377870000000 ]- # 3 (Er) - [ 3.848116840000001, 0.000000000000000, 0.026927150000000 ] - [ 0.000000000000000, 3.645867360000000, 0.000000000000000 ] - [ -0.181752220000000, 0.000000000000000, 3.987377870000000 ]- # 4 (Er) - [ 3.848116840000001, 0.000000000000000, -0.026927150000000 ] - [ 0.000000000000000, 3.645867360000000, 0.000000000000000 ] - [ 0.181752220000000, 0.000000000000000, 3.987377870000000 ]- # 5 (Al) - [ 2.969429470000000, -0.074338030000000, -0.206302070000000 ] - [ 0.003495280000000, 2.937493940000000, -0.165143480000000 ] - [ -0.026181860000000, 0.036124020000000, 2.913529400000000 ]- # 6 (Al) - [ 2.969429470000000, 0.074338030000000, -0.206302070000000 ] - [ -0.003495280000000, 2.937493940000000, 0.165143480000000 ] - [ -0.026181860000000, -0.036124020000000, 2.913529400000000 ]- # 7 (Al) - [ 2.969429470000000, -0.074338030000000, 0.206302070000000 ] - [ 0.003495280000000, 2.937493940000000, 0.165143480000000 ] - [ 0.026181860000000, -0.036124020000000, 2.913529400000000 ]- # 8 (Al) - [ 2.969429470000000, 0.074338030000000, 0.206302070000000 ] - [ -0.003495280000000, 2.937493940000000, -0.165143480000000 ] - [ 0.026181860000000, 0.036124020000000, 2.913529400000000 ]- # 9 (O) - [ -2.125161550000000, 0.000000000000000, -0.260828050000000 ] - [ 0.000000000000000, -2.264738950000000, 0.000000000000000 ] - [ -0.359443240000000, 0.000000000000000, -2.404302590000000 ]- # 10 (O) - [ -2.346192380000000, 0.069829110000000, 0.035706140000000 ] - [ 0.088063840000000, -2.159311170000000, -0.127241320000000 ] - [ 0.004737470000000, -0.165127130000000, -2.248302340000000 ]- # 11 (O) - [ -2.346192380000000, -0.069829110000000, 0.035706140000000 ] - [ -0.088063840000000, -2.159311170000000, 0.127241320000000 ] - [ 0.004737470000000, 0.165127130000000, -2.248302340000000 ]- # 12 (O) - [ -2.346192380000000, -0.069829110000000, -0.035706140000000 ] - [ -0.088063840000000, -2.159311170000000, -0.127241320000000 ] - [ -0.004737470000000, -0.165127130000000, -2.248302340000000 ]- # 13 (O) - [ -2.346192380000000, 0.069829110000000, -0.035706140000000 ] - [ 0.088063840000000, -2.159311170000000, 0.127241320000000 ] - [ -0.004737470000000, 0.165127130000000, -2.248302340000000 ]- # 14 (O) - [ -2.125161550000000, 0.000000000000000, 0.260828050000000 ] - [ 0.000000000000000, -2.264738950000000, 0.000000000000000 ] - [ 0.359443240000000, 0.000000000000000, -2.404302590000000 ]- # 15 (O) - [ -2.125161550000000, 0.000000000000000, 0.260828050000000 ] - [ 0.000000000000000, -2.264738950000000, 0.000000000000000 ] - [ 0.359443240000000, 0.000000000000000, -2.404302590000000 ]- # 16 (O) - [ -2.346192380000000, -0.069829110000000, -0.035706140000000 ] - [ -0.088063840000000, -2.159311170000000, -0.127241320000000 ] - [ -0.004737470000000, -0.165127130000000, -2.248302340000000 ]- # 17 (O) - [ -2.346192380000000, 0.069829110000000, -0.035706140000000 ] - [ 0.088063840000000, -2.159311170000000, 0.127241320000000 ] - [ -0.004737470000000, 0.165127130000000, -2.248302340000000 ]- # 18 (O) - [ -2.346192380000000, -0.069829110000000, 0.035706140000000 ] - [ -0.088063840000000, -2.159311170000000, 0.127241320000000 ] - [ 0.004737470000000, 0.165127130000000, -2.248302340000000 ]- # 19 (O) - [ -2.346192380000000, 0.069829110000000, 0.035706140000000 ] - [ 0.088063840000000, -2.159311170000000, -0.127241320000000 ] - [ 0.004737470000000, -0.165127130000000, -2.248302340000000 ]- # 20 (O) - [ -2.125161550000000, 0.000000000000000, -0.260828050000000 ] - [ 0.000000000000000, -2.264738950000000, 0.000000000000000 ] - [ -0.359443240000000, 0.000000000000000, -2.404302590000000 ]dielectric_constant: - [ 4.086184440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.987638400000000, 0.000000000000000 ] - 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