# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88262a7c-4cb6-46b1-af85-1f3a5fb369db/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 UCd3O6 / P2_1/c (14) / materials id 754725](https://mdr.nims.go.jp/datasets/b78fc133-5cd4-473a-b3e4-ba860f8cdaf2) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.639305180000000, 0.000000000000000, -0.020952090000000 ] # a - [ 0.000000000000000, 5.762147800000000, 0.000000000000000 ] # b - [ -5.536550940000000, 0.000000000000000, 8.324286300000001 ] # c points: - symbol: U # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: U # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.256037120000000, 0.543339150000000, 0.255354560000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.743962880000000, 0.043339150000000, 0.244645440000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.256037120000000, 0.956660850000000, 0.755354560000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.743962880000000, 0.456660850000000, 0.744645440000000 ] mass: 112.411000 - symbol: O # 9 coordinates: [ 0.642918930000000, 0.084275380000000, 0.761571870000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.919429740000000, 0.303308010000000, 0.076492650000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.255953520000000, 0.331459360000000, 0.444324590000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.744046480000000, 0.831459360000000, 0.055675410000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.080570260000000, 0.803308010000000, 0.423507350000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.357081070000000, 0.584275380000000, 0.738428130000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.642918930000000, 0.415724620000000, 0.261571870000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.919429740000000, 0.196691990000000, 0.576492650000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.255953520000000, 0.168540640000000, 0.944324590000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.744046480000000, 0.668540640000000, 0.555675410000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.080570260000000, 0.696691990000000, 0.923507350000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.357081070000000, 0.915724620000000, 0.238428130000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.177766091877989, 0.000000000000000, 0.118233682458424 ] # a* - [ 0.000000000000000, 0.173546398792478, 0.000000000000000 ] # b* - [ 0.000447434293073, 0.000000000000000, 0.120428011078367 ] # c*unit_cell: lattice: - [ 5.639305180000000, 0.000000000000000, -0.020952090000000 ] # a - [ 0.000000000000000, 5.762147800000000, 0.000000000000000 ] # b - [ -5.536550940000000, 0.000000000000000, 8.324286300000001 ] # c points: - symbol: U # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.256037120000000, 0.543339150000000, 0.255354560000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.743962880000000, 0.043339150000000, 0.244645440000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.256037120000000, 0.956660850000000, 0.755354560000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.743962880000000, 0.456660850000000, 0.744645440000000 ] mass: 112.411000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.642918930000000, 0.084275380000000, 0.761571870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.919429740000000, 0.303308010000000, 0.076492650000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.255953520000000, 0.331459360000000, 0.444324590000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.744046480000000, 0.831459360000000, 0.055675410000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.080570260000000, 0.803308010000000, 0.423507350000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.357081070000000, 0.584275380000000, 0.738428130000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.642918930000000, 0.415724620000000, 0.261571870000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.919429740000000, 0.196691990000000, 0.576492650000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.255953520000000, 0.168540640000000, 0.944324590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.744046480000000, 0.668540640000000, 0.555675410000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.080570260000000, 0.696691990000000, 0.923507350000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.357081070000000, 0.915724620000000, 0.238428130000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.278610360000000, 0.000000000000000, -0.041904180000000 ] # a - [ 0.000000000000000, 11.524295600000000, 0.000000000000000 ] # b - [ -5.536550940000000, 0.000000000000000, 8.324286300000001 ] # c points: - symbol: U # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 1 - symbol: U # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: U # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.128018560000000, 0.271669575000000, 0.255354560000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.628018560000000, 0.271669575000000, 0.255354560000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.128018560000000, 0.771669575000000, 0.255354560000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.628018560000000, 0.771669575000000, 0.255354560000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.371981440000000, 0.021669575000000, 0.244645440000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.871981440000000, 0.021669575000000, 0.244645440000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.371981440000000, 0.521669575000000, 0.244645440000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.871981440000000, 0.521669575000000, 0.244645440000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.128018560000000, 0.478330425000000, 0.755354560000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.628018560000000, 0.478330425000000, 0.755354560000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.128018560000000, 0.978330425000000, 0.755354560000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.628018560000000, 0.978330425000000, 0.755354560000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.371981440000000, 0.228330425000000, 0.744645440000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.871981440000000, 0.228330425000000, 0.744645440000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.371981440000000, 0.728330425000000, 0.744645440000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.871981440000000, 0.728330425000000, 0.744645440000000 ] mass: 112.411000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.321459465000000, 0.042137690000000, 0.761571870000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.821459465000000, 0.042137690000000, 0.761571870000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.321459465000000, 0.542137690000000, 0.761571870000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.821459465000000, 0.542137690000000, 0.761571870000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.459714870000000, 0.151654005000000, 0.076492650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.959714870000000, 0.151654005000000, 0.076492650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.459714870000000, 0.651654005000000, 0.076492650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.959714870000000, 0.651654005000000, 0.076492650000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.127976760000000, 0.165729680000000, 0.444324590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.627976760000000, 0.165729680000000, 0.444324590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.127976760000000, 0.665729680000000, 0.444324590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.627976760000000, 0.665729680000000, 0.444324590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.372023240000000, 0.415729680000000, 0.055675410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.872023240000000, 0.415729680000000, 0.055675410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.372023240000000, 0.915729680000000, 0.055675410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.872023240000000, 0.915729680000000, 0.055675410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.040285130000000, 0.401654005000000, 0.423507350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.540285130000000, 0.401654005000000, 0.423507350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.040285130000000, 0.901654005000000, 0.423507350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.540285130000000, 0.901654005000000, 0.423507350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.178540535000000, 0.292137690000000, 0.738428130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.678540535000000, 0.292137690000000, 0.738428130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.178540535000000, 0.792137690000000, 0.738428130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.678540535000000, 0.792137690000000, 0.738428130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.321459465000000, 0.207862310000000, 0.261571870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.821459465000000, 0.207862310000000, 0.261571870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.321459465000000, 0.707862310000000, 0.261571870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.821459465000000, 0.707862310000000, 0.261571870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.459714870000000, 0.098345995000000, 0.576492650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.959714870000000, 0.098345995000000, 0.576492650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.459714870000000, 0.598345995000000, 0.576492650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.959714870000000, 0.598345995000000, 0.576492650000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.127976760000000, 0.084270320000000, 0.944324590000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.627976760000000, 0.084270320000000, 0.944324590000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.127976760000000, 0.584270320000000, 0.944324590000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.627976760000000, 0.584270320000000, 0.944324590000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.372023240000000, 0.334270320000000, 0.555675410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.872023240000000, 0.334270320000000, 0.555675410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.372023240000000, 0.834270320000000, 0.555675410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.872023240000000, 0.834270320000000, 0.555675410000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.040285130000000, 0.348345995000000, 0.923507350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.540285130000000, 0.348345995000000, 0.923507350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.040285130000000, 0.848345995000000, 0.923507350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.540285130000000, 0.848345995000000, 0.923507350000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.178540535000000, 0.457862310000000, 0.238428130000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.678540535000000, 0.457862310000000, 0.238428130000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.178540535000000, 0.957862310000000, 0.238428130000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.678540535000000, 0.957862310000000, 0.238428130000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (U) - [ 6.013017670000000, -0.244272920000000, -0.233369890000000 ] - [ -0.195358100000000, 5.994432680000000, -0.546388570000000 ] - [ -0.333376850000000, 0.049857400000000, 5.548325720000000 ]- # 2 (U) - [ 6.013017670000000, 0.244272920000000, -0.233369890000000 ] - [ 0.195358100000000, 5.994432680000000, 0.546388570000000 ] - [ -0.333376850000000, -0.049857400000000, 5.548325720000000 ]- # 3 (Cd) - [ 2.710224070000000, -0.331410770000000, 0.320431820000000 ] - [ 0.212688470000000, 2.788162240000000, 0.174759120000000 ] - [ -0.240900910000000, 0.260514050000000, 2.695808130000000 ]- # 4 (Cd) - [ 2.509740150000000, 0.115896350000000, -0.195415990000000 ] - [ 0.192213950000000, 2.523723030000000, 0.120628950000000 ] - [ 0.072424440000000, -0.218638670000000, 2.479185270000000 ]- # 5 (Cd) - [ 2.509740150000000, -0.115896350000000, -0.195415990000000 ] - [ -0.192213950000000, 2.523723030000000, -0.120628950000000 ] - [ 0.072424440000000, 0.218638670000000, 2.479185270000000 ]- # 6 (Cd) - [ 2.710224070000000, 0.331410770000000, 0.320431820000000 ] - [ -0.212688470000000, 2.788162240000000, -0.174759120000000 ] - [ -0.240900910000000, -0.260514050000000, 2.695808130000000 ]- # 7 (Cd) - [ 2.509740150000000, -0.115896350000000, -0.195415990000000 ] - [ -0.192213950000000, 2.523723030000000, -0.120628950000000 ] - [ 0.072424440000000, 0.218638670000000, 2.479185270000000 ]- # 8 (Cd) - [ 2.509740150000000, 0.115896350000000, -0.195415990000000 ] - [ 0.192213950000000, 2.523723030000000, 0.120628950000000 ] - [ 0.072424440000000, -0.218638670000000, 2.479185270000000 ]- # 9 (O) - [ -1.758388220000000, 0.049924480000000, -0.642369820000000 ] - [ -0.093663020000000, -1.671644840000000, 0.651492760000000 ] - [ -0.631856800000000, 0.449112870000000, -3.319334460000000 ]- # 10 (O) - [ -1.878022530000000, 0.950878290000000, 0.349854050000000 ] - [ 0.890179260000000, -3.302506760000000, -0.776922690000000 ] - [ 0.324420680000000, -0.890634620000000, -1.690097150000000 ]- # 11 (O) - [ -3.234950270000000, 0.940659970000000, 0.444400810000000 ] - [ 1.058950840000000, -1.940868900000000, -0.319876730000000 ] - [ 0.522150560000000, -0.111704220000000, -1.591820580000000 ]- # 12 (O) - [ -3.234950270000000, -0.940659970000000, 0.444400810000000 ] - [ -1.058950840000000, -1.940868900000000, 0.319876730000000 ] - [ 0.522150560000000, 0.111704220000000, -1.591820580000000 ]- # 13 (O) - [ -1.878022530000000, -0.950878290000000, 0.349854050000000 ] - [ -0.890179260000000, -3.302506760000000, 0.776922690000000 ] - [ 0.324420680000000, 0.890634620000000, -1.690097150000000 ]- # 14 (O) - [ -1.758388220000000, -0.049924480000000, -0.642369820000000 ] - [ 0.093663020000000, -1.671644840000000, -0.651492760000000 ] - [ -0.631856800000000, -0.449112870000000, -3.319334460000000 ]- # 15 (O) - [ -1.758388220000000, -0.049924480000000, -0.642369820000000 ] - [ 0.093663020000000, -1.671644840000000, -0.651492760000000 ] - [ -0.631856800000000, -0.449112870000000, -3.319334460000000 ]- # 16 (O) - [ -1.878022530000000, -0.950878290000000, 0.349854050000000 ] - [ -0.890179260000000, -3.302506760000000, 0.776922690000000 ] - [ 0.324420680000000, 0.890634620000000, -1.690097150000000 ]- # 17 (O) - [ -3.234950270000000, -0.940659970000000, 0.444400810000000 ] - [ -1.058950840000000, -1.940868900000000, 0.319876730000000 ] - [ 0.522150560000000, 0.111704220000000, -1.591820580000000 ]- # 18 (O) - [ -3.234950270000000, 0.940659970000000, 0.444400810000000 ] - [ 1.058950840000000, -1.940868900000000, -0.319876730000000 ] - [ 0.522150560000000, -0.111704220000000, -1.591820580000000 ]- # 19 (O) - [ -1.878022530000000, 0.950878290000000, 0.349854050000000 ] - [ 0.890179260000000, -3.302506760000000, -0.776922690000000 ] - [ 0.324420680000000, -0.890634620000000, -1.690097150000000 ]- # 20 (O) - [ -1.758388220000000, 0.049924480000000, -0.642369820000000 ] - [ -0.093663020000000, -1.671644840000000, 0.651492760000000 ] - [ -0.631856800000000, 0.449112870000000, -3.319334460000000 ]dielectric_constant: - [ 5.434037510000000, 0.000000000000000, -0.079608270000000 ] - 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