# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2e2a276-7067-41b1-a4e9-e062fb0048cf/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 HoBiO3 / Pnma (62) / materials id 770830](https://mdr.nims.go.jp/datasets/b16ff95d-9fe7-4733-921e-a3cd005cf2a7) ## 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: - [ 6.139036820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.305973200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.726154330000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Ho # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 - symbol: Bi # 5 coordinates: [ 0.960633290000000, 0.750000000000000, 0.011813360000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.460633290000000, 0.750000000000000, 0.488186640000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.539366710000000, 0.250000000000000, 0.511813360000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.039366710000000, 0.250000000000000, 0.988186640000000 ] mass: 208.980400 - symbol: O # 9 coordinates: [ 0.446838080000000, 0.250000000000000, 0.142054190000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.181165110000000, 0.934940690000000, 0.168880880000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.181165110000000, 0.565059310000000, 0.168880880000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.681165110000000, 0.934940690000000, 0.331119120000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.681165110000000, 0.565059310000000, 0.331119120000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.946838080000000, 0.250000000000000, 0.357945810000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.053161920000000, 0.750000000000000, 0.642054190000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.318834890000000, 0.434940690000000, 0.668880880000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.318834890000000, 0.065059310000000, 0.668880880000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.818834890000000, 0.434940690000000, 0.831119120000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.818834890000000, 0.065059310000000, 0.831119120000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.553161920000000, 0.750000000000000, 0.857945810000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.162892002332053, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120395283721840, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174637277022186 ] # c*unit_cell: lattice: - [ 6.139036820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.305973200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.726154330000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 3 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.960633290000000, 0.750000000000000, 0.011813360000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.460633290000000, 0.750000000000000, 0.488186640000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.539366710000000, 0.250000000000000, 0.511813360000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.039366710000000, 0.250000000000000, 0.988186640000000 ] mass: 208.980400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.446838080000000, 0.250000000000000, 0.142054190000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.181165110000000, 0.934940690000000, 0.168880880000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.181165110000000, 0.565059310000000, 0.168880880000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.681165110000000, 0.934940690000000, 0.331119120000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.681165110000000, 0.565059310000000, 0.331119120000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.946838080000000, 0.250000000000000, 0.357945810000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.053161920000000, 0.750000000000000, 0.642054190000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.318834890000000, 0.434940690000000, 0.668880880000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.318834890000000, 0.065059310000000, 0.668880880000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.818834890000000, 0.434940690000000, 0.831119120000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.818834890000000, 0.065059310000000, 0.831119120000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.553161920000000, 0.750000000000000, 0.857945810000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.278073640000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.305973200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.452308660000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.480316645000000, 0.750000000000000, 0.005906680000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.980316645000000, 0.750000000000000, 0.005906680000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.480316645000000, 0.750000000000000, 0.505906680000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.980316645000000, 0.750000000000000, 0.505906680000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.230316645000000, 0.750000000000000, 0.244093320000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.730316645000000, 0.750000000000000, 0.244093320000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.230316645000000, 0.750000000000000, 0.744093320000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 24 coordinates: [ 0.730316645000000, 0.750000000000000, 0.744093320000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.269683355000000, 0.250000000000000, 0.255906680000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.769683355000000, 0.250000000000000, 0.255906680000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.269683355000000, 0.250000000000000, 0.755906680000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.769683355000000, 0.250000000000000, 0.755906680000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.019683355000000, 0.250000000000000, 0.494093320000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.519683355000000, 0.250000000000000, 0.494093320000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.019683355000000, 0.250000000000000, 0.994093320000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.519683355000000, 0.250000000000000, 0.994093320000000 ] mass: 208.980400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.223419040000000, 0.250000000000000, 0.071027095000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.723419040000000, 0.250000000000000, 0.071027095000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.223419040000000, 0.250000000000000, 0.571027095000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.723419040000000, 0.250000000000000, 0.571027095000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.090582555000000, 0.934940690000000, 0.084440440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.590582555000000, 0.934940690000000, 0.084440440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.090582555000000, 0.934940690000000, 0.584440440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.590582555000000, 0.934940690000000, 0.584440440000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.090582555000000, 0.565059310000000, 0.084440440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.590582555000000, 0.565059310000000, 0.084440440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.090582555000000, 0.565059310000000, 0.584440440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.590582555000000, 0.565059310000000, 0.584440440000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.340582555000000, 0.934940690000000, 0.165559560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.840582555000000, 0.934940690000000, 0.165559560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.340582555000000, 0.934940690000000, 0.665559560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.840582555000000, 0.934940690000000, 0.665559560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.340582555000000, 0.565059310000000, 0.165559560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.840582555000000, 0.565059310000000, 0.165559560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.340582555000000, 0.565059310000000, 0.665559560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.840582555000000, 0.565059310000000, 0.665559560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.473419040000000, 0.250000000000000, 0.178972905000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.973419040000000, 0.250000000000000, 0.178972905000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.473419040000000, 0.250000000000000, 0.678972905000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.973419040000000, 0.250000000000000, 0.678972905000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.026580960000000, 0.750000000000000, 0.321027095000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.526580960000000, 0.750000000000000, 0.321027095000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.026580960000000, 0.750000000000000, 0.821027095000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.526580960000000, 0.750000000000000, 0.821027095000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.159417445000000, 0.434940690000000, 0.334440440000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.659417445000000, 0.434940690000000, 0.334440440000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.159417445000000, 0.434940690000000, 0.834440440000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.659417445000000, 0.434940690000000, 0.834440440000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.159417445000000, 0.065059310000000, 0.334440440000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.659417445000000, 0.065059310000000, 0.334440440000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.159417445000000, 0.065059310000000, 0.834440440000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.659417445000000, 0.065059310000000, 0.834440440000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.409417445000000, 0.434940690000000, 0.415559560000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.909417445000000, 0.434940690000000, 0.415559560000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.409417445000000, 0.434940690000000, 0.915559560000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.909417445000000, 0.434940690000000, 0.915559560000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.409417445000000, 0.065059310000000, 0.415559560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.909417445000000, 0.065059310000000, 0.415559560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.409417445000000, 0.065059310000000, 0.915559560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.909417445000000, 0.065059310000000, 0.915559560000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.276580960000000, 0.750000000000000, 0.428972905000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.776580960000000, 0.750000000000000, 0.428972905000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.276580960000000, 0.750000000000000, 0.928972905000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.776580960000000, 0.750000000000000, 0.928972905000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ho) - [ 4.174263750000000, 0.108748940000000, -0.510354870000000 ] - [ 0.009331300000000, 3.949892440000000, 0.434644100000000 ] - [ 0.065087050000000, -0.415902950000000, 4.150385150000000 ]- # 2 (Ho) - [ 4.174263750000000, -0.108748940000000, -0.510354870000000 ] - [ -0.009331300000000, 3.949892440000000, -0.434644100000000 ] - [ 0.065087050000000, 0.415902950000000, 4.150385150000000 ]- # 3 (Ho) - [ 4.174263750000000, 0.108748940000000, 0.510354870000000 ] - [ 0.009331300000000, 3.949892440000000, -0.434644100000000 ] - [ -0.065087050000000, 0.415902950000000, 4.150385150000000 ]- # 4 (Ho) - [ 4.174263750000000, -0.108748940000000, 0.510354870000000 ] - [ -0.009331300000000, 3.949892440000000, 0.434644100000000 ] - [ -0.065087050000000, -0.415902950000000, 4.150385150000000 ]- # 5 (Bi) - [ 4.205510440000000, 0.000000000000000, 0.109334800000000 ] - [ 0.000000000000000, 4.334579080000000, 0.000000000000000 ] - [ 0.655207330000000, 0.000000000000000, 4.538698480000000 ]- # 6 (Bi) - [ 4.205510440000000, 0.000000000000000, -0.109334800000000 ] - [ 0.000000000000000, 4.334579080000000, 0.000000000000000 ] - [ -0.655207330000000, 0.000000000000000, 4.538698480000000 ]- # 7 (Bi) - [ 4.205510440000000, 0.000000000000000, -0.109334800000000 ] - [ 0.000000000000000, 4.334579080000000, 0.000000000000000 ] - [ -0.655207330000000, 0.000000000000000, 4.538698480000000 ]- # 8 (Bi) - [ 4.205510440000000, 0.000000000000000, 0.109334800000000 ] - [ 0.000000000000000, 4.334579080000000, 0.000000000000000 ] - [ 0.655207330000000, 0.000000000000000, 4.538698480000000 ]- # 9 (O) - [ -2.197132880000000, 0.000000000000000, -0.855831010000000 ] - [ 0.000000000000000, -2.717548400000000, 0.000000000000000 ] - [ -0.649369350000000, 0.000000000000000, -3.420483550000001 ]- # 10 (O) - [ -3.091320660000000, -0.440190020000000, -0.072246350000000 ] - [ -0.640957480000000, -2.783461560000000, -0.183619460000000 ] - [ -0.127414430000000, -0.241843590000000, -2.634300040000000 ]- # 11 (O) - [ -3.091320660000000, 0.440190020000000, -0.072246350000000 ] - [ 0.640957480000000, -2.783461560000000, 0.183619460000000 ] - [ -0.127414430000000, 0.241843590000000, -2.634300040000000 ]- # 12 (O) - [ -3.091320660000000, -0.440190020000000, 0.072246350000000 ] - [ -0.640957480000000, -2.783461560000000, 0.183619460000000 ] - [ 0.127414430000000, 0.241843590000000, -2.634300040000000 ]- # 13 (O) - [ -3.091320660000000, 0.440190020000000, 0.072246350000000 ] - [ 0.640957480000000, -2.783461560000000, -0.183619460000000 ] - [ 0.127414430000000, -0.241843590000000, -2.634300040000000 ]- # 14 (O) - [ -2.197132880000000, 0.000000000000000, 0.855831010000000 ] - [ 0.000000000000000, -2.717548400000000, 0.000000000000000 ] - [ 0.649369350000000, 0.000000000000000, -3.420483550000001 ]- # 15 (O) - [ -2.197132880000000, 0.000000000000000, 0.855831010000000 ] - [ 0.000000000000000, -2.717548400000000, 0.000000000000000 ] - [ 0.649369350000000, 0.000000000000000, -3.420483550000001 ]- # 16 (O) - [ -3.091320660000000, 0.440190020000000, 0.072246350000000 ] - [ 0.640957480000000, -2.783461560000000, -0.183619460000000 ] - [ 0.127414430000000, -0.241843590000000, -2.634300040000000 ]- # 17 (O) - [ -3.091320660000000, -0.440190020000000, 0.072246350000000 ] - [ -0.640957480000000, -2.783461560000000, 0.183619460000000 ] - [ 0.127414430000000, 0.241843590000000, -2.634300040000000 ]- # 18 (O) - [ -3.091320660000000, 0.440190020000000, -0.072246350000000 ] - [ 0.640957480000000, -2.783461560000000, 0.183619460000000 ] - [ -0.127414430000000, 0.241843590000000, -2.634300040000000 ]- # 19 (O) - [ -3.091320660000000, -0.440190020000000, -0.072246350000000 ] - [ -0.640957480000000, -2.783461560000000, -0.183619460000000 ] - [ -0.127414430000000, -0.241843590000000, -2.634300040000000 ]- # 20 (O) - [ -2.197132880000000, 0.000000000000000, -0.855831010000000 ] - [ 0.000000000000000, -2.717548400000000, 0.000000000000000 ] - [ -0.649369350000000, 0.000000000000000, -3.420483550000001 ]dielectric_constant: - [ 5.727783870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.848118510000000, 0.000000000000000 ] - 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