# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af7d109c-ffad-445f-8396-ef7329f3cc40/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 DyAlO3 / Pnma (62) / materials id 756630](https://mdr.nims.go.jp/datasets/dfa36a13-1a4e-46cb-9ca3-fa719aff561e) ## 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: - [ 5.322315020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.361032630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.156967640000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.944661590000000, 0.750000000000000, 0.013597970000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.444661590000000, 0.750000000000000, 0.486402030000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.555338410000000, 0.250000000000000, 0.513597970000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.055338410000000, 0.250000000000000, 0.986402030000000 ] mass: 162.500000 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: O # 9 coordinates: [ 0.477467270000000, 0.250000000000000, 0.086824510000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.205867890000000, 0.545820840000000, 0.205503790000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.205867890000000, 0.954179160000000, 0.205503790000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.705867890000000, 0.545820840000000, 0.294496210000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.705867890000000, 0.954179160000000, 0.294496210000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.977467270000000, 0.250000000000000, 0.413175490000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.022532730000000, 0.750000000000000, 0.586824510000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.294132110000000, 0.045820840000000, 0.705503790000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.294132110000000, 0.454179160000000, 0.705503790000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.794132110000000, 0.045820840000000, 0.794496210000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.794132110000000, 0.454179160000000, 0.794496210000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.522532730000000, 0.750000000000000, 0.913175490000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.187888164500267, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135850504985467, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.193912405469351 ] # c*unit_cell: lattice: - [ 5.322315020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.361032630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.156967640000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.944661590000000, 0.750000000000000, 0.013597970000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.444661590000000, 0.750000000000000, 0.486402030000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.555338410000000, 0.250000000000000, 0.513597970000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.055338410000000, 0.250000000000000, 0.986402030000000 ] mass: 162.500000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.477467270000000, 0.250000000000000, 0.086824510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.205867890000000, 0.545820840000000, 0.205503790000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.205867890000000, 0.954179160000000, 0.205503790000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.705867890000000, 0.545820840000000, 0.294496210000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.705867890000000, 0.954179160000000, 0.294496210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.977467270000000, 0.250000000000000, 0.413175490000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.022532730000000, 0.750000000000000, 0.586824510000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.294132110000000, 0.045820840000000, 0.705503790000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.294132110000000, 0.454179160000000, 0.705503790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.794132110000000, 0.045820840000000, 0.794496210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.794132110000000, 0.454179160000000, 0.794496210000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.522532730000000, 0.750000000000000, 0.913175490000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.644630039999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.361032630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.313935280000001 ] # c points: - symbol: Dy # 1 coordinates: [ 0.472330795000000, 0.750000000000000, 0.006798985000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.972330795000000, 0.750000000000000, 0.006798985000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.472330795000000, 0.750000000000000, 0.506798985000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.972330795000000, 0.750000000000000, 0.506798985000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.222330795000000, 0.750000000000000, 0.243201015000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.722330795000000, 0.750000000000000, 0.243201015000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 7 coordinates: [ 0.222330795000000, 0.750000000000000, 0.743201015000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 8 coordinates: [ 0.722330795000000, 0.750000000000000, 0.743201015000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 9 coordinates: [ 0.277669205000000, 0.250000000000000, 0.256798985000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.777669205000000, 0.250000000000000, 0.256798985000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.277669205000000, 0.250000000000000, 0.756798985000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 12 coordinates: [ 0.777669205000000, 0.250000000000000, 0.756798985000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 13 coordinates: [ 0.027669205000000, 0.250000000000000, 0.493201015000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.527669205000000, 0.250000000000000, 0.493201015000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 15 coordinates: [ 0.027669205000000, 0.250000000000000, 0.993201015000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 16 coordinates: [ 0.527669205000000, 0.250000000000000, 0.993201015000000 ] mass: 162.500000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.238733635000000, 0.250000000000000, 0.043412255000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.738733635000000, 0.250000000000000, 0.043412255000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.238733635000000, 0.250000000000000, 0.543412255000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.738733635000000, 0.250000000000000, 0.543412255000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.102933945000000, 0.545820840000000, 0.102751895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.602933945000000, 0.545820840000000, 0.102751895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.102933945000000, 0.545820840000000, 0.602751895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.602933945000000, 0.545820840000000, 0.602751895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.102933945000000, 0.954179160000000, 0.102751895000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.602933945000000, 0.954179160000000, 0.102751895000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.102933945000000, 0.954179160000000, 0.602751895000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.602933945000000, 0.954179160000000, 0.602751895000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.352933945000000, 0.545820840000000, 0.147248105000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.852933945000000, 0.545820840000000, 0.147248105000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.352933945000000, 0.545820840000000, 0.647248105000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.852933945000000, 0.545820840000000, 0.647248105000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.352933945000000, 0.954179160000000, 0.147248105000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.852933945000000, 0.954179160000000, 0.147248105000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.352933945000000, 0.954179160000000, 0.647248105000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.852933945000000, 0.954179160000000, 0.647248105000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.488733635000000, 0.250000000000000, 0.206587745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.988733635000000, 0.250000000000000, 0.206587745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.488733635000000, 0.250000000000000, 0.706587745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.988733635000000, 0.250000000000000, 0.706587745000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.011266365000000, 0.750000000000000, 0.293412255000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.511266365000000, 0.750000000000000, 0.293412255000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.011266365000000, 0.750000000000000, 0.793412255000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.511266365000000, 0.750000000000000, 0.793412255000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.147066055000000, 0.045820840000000, 0.352751895000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.647066055000000, 0.045820840000000, 0.352751895000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.147066055000000, 0.045820840000000, 0.852751895000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.647066055000000, 0.045820840000000, 0.852751895000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.147066055000000, 0.454179160000000, 0.352751895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.647066055000000, 0.454179160000000, 0.352751895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.147066055000000, 0.454179160000000, 0.852751895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.647066055000000, 0.454179160000000, 0.852751895000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.397066055000000, 0.045820840000000, 0.397248105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.897066055000000, 0.045820840000000, 0.397248105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.397066055000000, 0.045820840000000, 0.897248105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.897066055000000, 0.045820840000000, 0.897248105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.397066055000000, 0.454179160000000, 0.397248105000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.897066055000000, 0.454179160000000, 0.397248105000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.397066055000000, 0.454179160000000, 0.897248105000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.897066055000000, 0.454179160000000, 0.897248105000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.261266365000000, 0.750000000000000, 0.456587745000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.761266365000000, 0.750000000000000, 0.456587745000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.261266365000000, 0.750000000000000, 0.956587745000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.761266365000000, 0.750000000000000, 0.956587745000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Dy) - [ 3.905048340000000, 0.000000000000000, -0.027486110000000 ] - [ 0.000000000000000, 3.720522310000000, 0.000000000000000 ] - [ 0.194790290000000, 0.000000000000000, 4.061416980000000 ]- # 2 (Dy) - [ 3.905048340000000, 0.000000000000000, 0.027486110000000 ] - [ 0.000000000000000, 3.720522310000000, 0.000000000000000 ] - [ -0.194790290000000, 0.000000000000000, 4.061416980000000 ]- # 3 (Dy) - [ 3.905048340000000, 0.000000000000000, 0.027486110000000 ] - [ 0.000000000000000, 3.720522310000000, 0.000000000000000 ] - [ -0.194790290000000, 0.000000000000000, 4.061416980000000 ]- # 4 (Dy) - [ 3.905048340000000, 0.000000000000000, -0.027486110000000 ] - [ 0.000000000000000, 3.720522310000000, 0.000000000000000 ] - [ 0.194790290000000, 0.000000000000000, 4.061416980000000 ]- # 5 (Al) - [ 2.954478790000000, -0.082842180000000, -0.209699100000000 ] - [ 0.005768030000000, 2.946128190000000, -0.190274810000000 ] - [ -0.015157400000000, 0.049309260000000, 2.919711360000000 ]- # 6 (Al) - [ 2.954478790000000, 0.082842180000000, -0.209699100000000 ] - [ -0.005768030000000, 2.946128190000000, 0.190274810000000 ] - [ -0.015157400000000, -0.049309260000000, 2.919711360000000 ]- # 7 (Al) - [ 2.954478790000000, -0.082842180000000, 0.209699100000000 ] - [ 0.005768030000000, 2.946128190000000, 0.190274810000000 ] - [ 0.015157400000000, -0.049309260000000, 2.919711360000000 ]- # 8 (Al) - [ 2.954478790000000, 0.082842180000000, 0.209699100000000 ] - [ -0.005768030000000, 2.946128190000000, -0.190274810000000 ] - [ 0.015157400000000, 0.049309260000000, 2.919711360000000 ]- # 9 (O) - [ -2.152261230000000, 0.000000000000000, -0.229398920000000 ] - [ 0.000000000000000, -2.285110620000000, 0.000000000000000 ] - [ -0.341894620000000, 0.000000000000000, -2.419131070000000 ]- # 10 (O) - [ -2.353632950000000, 0.059417550000000, 0.032388660000000 ] - [ 0.085520820000000, -2.190769940000000, -0.121909330000000 ] - [ -0.000321800000000, -0.160349140000000, -2.280998630000000 ]- # 11 (O) - [ -2.353632950000000, -0.059417550000000, 0.032388660000000 ] - [ -0.085520820000000, -2.190769940000000, 0.121909330000000 ] - [ -0.000321800000000, 0.160349140000000, -2.280998630000000 ]- # 12 (O) - [ -2.353632950000000, 0.059417550000000, -0.032388660000000 ] - [ 0.085520820000000, -2.190769940000000, 0.121909330000000 ] - [ 0.000321800000000, 0.160349140000000, -2.280998630000000 ]- # 13 (O) - [ -2.353632950000000, -0.059417550000000, -0.032388660000000 ] - [ -0.085520820000000, -2.190769940000000, -0.121909330000000 ] - [ 0.000321800000000, -0.160349140000000, -2.280998630000000 ]- # 14 (O) - [ -2.152261230000000, 0.000000000000000, 0.229398920000000 ] - [ 0.000000000000000, -2.285110620000000, 0.000000000000000 ] - [ 0.341894620000000, 0.000000000000000, -2.419131070000000 ]- # 15 (O) - [ -2.152261230000000, 0.000000000000000, 0.229398920000000 ] - [ 0.000000000000000, -2.285110620000000, 0.000000000000000 ] - [ 0.341894620000000, 0.000000000000000, -2.419131070000000 ]- # 16 (O) - [ -2.353632950000000, -0.059417550000000, -0.032388660000000 ] - [ -0.085520820000000, -2.190769940000000, -0.121909330000000 ] - [ 0.000321800000000, -0.160349140000000, -2.280998630000000 ]- # 17 (O) - [ -2.353632950000000, 0.059417550000000, -0.032388660000000 ] - [ 0.085520820000000, -2.190769940000000, 0.121909330000000 ] - [ 0.000321800000000, 0.160349140000000, -2.280998630000000 ]- # 18 (O) - [ -2.353632950000000, -0.059417550000000, 0.032388660000000 ] - [ -0.085520820000000, -2.190769940000000, 0.121909330000000 ] - [ -0.000321800000000, 0.160349140000000, -2.280998630000000 ]- # 19 (O) - [ -2.353632950000000, 0.059417550000000, 0.032388660000000 ] - [ 0.085520820000000, -2.190769940000000, -0.121909330000000 ] - [ -0.000321800000000, -0.160349140000000, -2.280998630000000 ]- # 20 (O) - [ -2.152261230000000, 0.000000000000000, -0.229398920000000 ] - [ 0.000000000000000, -2.285110620000000, 0.000000000000000 ] - [ -0.341894620000000, 0.000000000000000, -2.419131070000000 ]dielectric_constant: - [ 4.167852840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.070940540000000, 0.000000000000000 ] - 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