# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/954c9e48-631d-4bc3-b58d-21fe04ed23b5/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 Rb2MgO2 / Pbcn (60) / materials id 756372](https://mdr.nims.go.jp/datasets/e37f13fc-316e-4c8e-8992-8b5a12f1172b) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.987503700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.292651540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.518839480000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.154515960000000, 0.639779780000000, 0.499265870000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.154515960000000, 0.360220220000000, 0.999265870000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.345484040000000, 0.860220220000000, 0.999265870000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.345484040000000, 0.139779780000000, 0.499265870000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.654515960000000, 0.860220220000000, 0.500734130000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.654515960000000, 0.139779780000000, 0.000734130000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.845484040000000, 0.639779780000000, 0.000734130000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.845484040000000, 0.360220220000000, 0.500734130000000 ] mass: 85.467800 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.999825650000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000174350000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500174350000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.499825650000000, 0.750000000000000 ] mass: 24.305000 - symbol: O # 13 coordinates: [ 0.090991900000000, 0.829331210000000, 0.000077850000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.090991900000000, 0.170668790000000, 0.500077850000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.409008100000000, 0.670668790000000, 0.500077850000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.409008100000000, 0.329331210000000, 0.000077850000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.590991900000000, 0.670668790000000, 0.999922150000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.590991900000000, 0.329331210000000, 0.499922150000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.909008100000000, 0.829331210000000, 0.499922150000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.909008100000000, 0.170668790000000, 0.999922150000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.091012483572588, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.158915521325689, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181197515097866 ] # c*unit_cell: lattice: - [ 10.987503700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.292651540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.518839480000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.154515960000000, 0.639779780000000, 0.499265870000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.154515960000000, 0.360220220000000, 0.999265870000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.345484040000000, 0.860220220000000, 0.999265870000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.345484040000000, 0.139779780000000, 0.499265870000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.654515960000000, 0.860220220000000, 0.500734130000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.654515960000000, 0.139779780000000, 0.000734130000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.845484040000000, 0.639779780000000, 0.000734130000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.845484040000000, 0.360220220000000, 0.500734130000000 ] mass: 85.467800 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.999825650000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.000174350000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500174350000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.499825650000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.090991900000000, 0.829331210000000, 0.000077850000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.090991900000000, 0.170668790000000, 0.500077850000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.409008100000000, 0.670668790000000, 0.500077850000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.409008100000000, 0.329331210000000, 0.000077850000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.590991900000000, 0.670668790000000, 0.999922150000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.590991900000000, 0.329331210000000, 0.499922150000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.909008100000000, 0.829331210000000, 0.499922150000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.909008100000000, 0.170668790000000, 0.999922150000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.987503700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.585303079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.037678959999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.154515960000000, 0.319889890000000, 0.249632935000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.154515960000000, 0.819889890000000, 0.249632935000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.154515960000000, 0.319889890000000, 0.749632935000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.154515960000000, 0.819889890000000, 0.749632935000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.154515960000000, 0.180110110000000, 0.499632935000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.154515960000000, 0.680110110000000, 0.499632935000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.154515960000000, 0.180110110000000, 0.999632935000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.154515960000000, 0.680110110000000, 0.999632935000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.345484040000000, 0.430110110000000, 0.499632935000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.345484040000000, 0.930110110000000, 0.499632935000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.345484040000000, 0.430110110000000, 0.999632935000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.345484040000000, 0.930110110000000, 0.999632935000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.345484040000000, 0.069889890000000, 0.249632935000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.345484040000000, 0.569889890000000, 0.249632935000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.345484040000000, 0.069889890000000, 0.749632935000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.345484040000000, 0.569889890000000, 0.749632935000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.654515960000000, 0.430110110000000, 0.250367065000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.654515960000000, 0.930110110000000, 0.250367065000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 19 coordinates: [ 0.654515960000000, 0.430110110000000, 0.750367065000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 20 coordinates: [ 0.654515960000000, 0.930110110000000, 0.750367065000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 21 coordinates: [ 0.654515960000000, 0.069889890000000, 0.000367065000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.654515960000000, 0.569889890000000, 0.000367065000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 23 coordinates: [ 0.654515960000000, 0.069889890000000, 0.500367065000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 24 coordinates: [ 0.654515960000000, 0.569889890000000, 0.500367065000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 25 coordinates: [ 0.845484040000000, 0.319889890000000, 0.000367065000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.845484040000000, 0.819889890000000, 0.000367065000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.845484040000000, 0.319889890000000, 0.500367065000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.845484040000000, 0.819889890000000, 0.500367065000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.845484040000000, 0.180110110000000, 0.250367065000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.845484040000000, 0.680110110000000, 0.250367065000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 31 coordinates: [ 0.845484040000000, 0.180110110000000, 0.750367065000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 32 coordinates: [ 0.845484040000000, 0.680110110000000, 0.750367065000000 ] mass: 85.467800 reduced_to: 29 - symbol: Mg # 33 coordinates: [ 0.000000000000000, 0.499912825000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.000000000000000, 0.999912825000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.000000000000000, 0.499912825000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.000000000000000, 0.999912825000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.000087175000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.000000000000000, 0.500087175000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.000000000000000, 0.000087175000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.000000000000000, 0.500087175000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.500000000000000, 0.250087175000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 42 coordinates: [ 0.500000000000000, 0.750087175000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 43 coordinates: [ 0.500000000000000, 0.250087175000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 44 coordinates: [ 0.500000000000000, 0.750087175000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 45 coordinates: [ 0.500000000000000, 0.249912825000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 46 coordinates: [ 0.500000000000000, 0.749912825000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 47 coordinates: [ 0.500000000000000, 0.249912825000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 48 coordinates: [ 0.500000000000000, 0.749912825000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.090991900000000, 0.414665605000000, 0.000038925000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.090991900000000, 0.914665605000000, 0.000038925000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.090991900000000, 0.414665605000000, 0.500038925000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.090991900000000, 0.914665605000000, 0.500038925000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.090991900000000, 0.085334395000000, 0.250038925000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.090991900000000, 0.585334395000000, 0.250038925000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.090991900000000, 0.085334395000000, 0.750038925000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.090991900000000, 0.585334395000000, 0.750038925000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.409008100000000, 0.335334395000000, 0.250038925000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.409008100000000, 0.835334395000000, 0.250038925000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.409008100000000, 0.335334395000000, 0.750038925000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.409008100000000, 0.835334395000000, 0.750038925000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.409008100000000, 0.164665605000000, 0.000038925000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.409008100000000, 0.664665605000000, 0.000038925000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.409008100000000, 0.164665605000000, 0.500038925000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.409008100000000, 0.664665605000000, 0.500038925000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.590991900000000, 0.335334395000000, 0.499961075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.590991900000000, 0.835334395000000, 0.499961075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.590991900000000, 0.335334395000000, 0.999961075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.590991900000000, 0.835334395000000, 0.999961075000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.590991900000000, 0.164665605000000, 0.249961075000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.590991900000000, 0.664665605000000, 0.249961075000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.590991900000000, 0.164665605000000, 0.749961075000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.590991900000000, 0.664665605000000, 0.749961075000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.909008100000000, 0.414665605000000, 0.249961075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.909008100000000, 0.914665605000000, 0.249961075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.909008100000000, 0.414665605000000, 0.749961075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.909008100000000, 0.914665605000000, 0.749961075000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.909008100000000, 0.085334395000000, 0.499961075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.909008100000000, 0.585334395000000, 0.499961075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.909008100000000, 0.085334395000000, 0.999961075000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.909008100000000, 0.585334395000000, 0.999961075000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Rb) - [ 1.296973880000000, -0.035102420000000, 0.000655350000000 ] - [ -0.075691700000000, 1.150063160000000, -0.000843870000000 ] - [ 0.000493150000000, -0.000872060000000, 1.109486310000000 ]- # 2 (Rb) - [ 1.296973880000000, 0.035102420000000, 0.000655350000000 ] - [ 0.075691700000000, 1.150063160000000, 0.000843870000000 ] - [ 0.000493150000000, 0.000872060000000, 1.109486310000000 ]- # 3 (Rb) - [ 1.296973880000000, -0.035102420000000, -0.000655350000000 ] - [ -0.075691700000000, 1.150063160000000, 0.000843870000000 ] - [ -0.000493150000000, 0.000872060000000, 1.109486310000000 ]- # 4 (Rb) - [ 1.296973880000000, 0.035102420000000, -0.000655350000000 ] - [ 0.075691700000000, 1.150063160000000, -0.000843870000000 ] - [ -0.000493150000000, -0.000872060000000, 1.109486310000000 ]- # 5 (Rb) - [ 1.296973880000000, 0.035102420000000, -0.000655350000000 ] - [ 0.075691700000000, 1.150063160000000, -0.000843870000000 ] - [ -0.000493150000000, -0.000872060000000, 1.109486310000000 ]- # 6 (Rb) - [ 1.296973880000000, -0.035102420000000, -0.000655350000000 ] - [ -0.075691700000000, 1.150063160000000, 0.000843870000000 ] - [ -0.000493150000000, 0.000872060000000, 1.109486310000000 ]- # 7 (Rb) - [ 1.296973880000000, 0.035102420000000, 0.000655350000000 ] - [ 0.075691700000000, 1.150063160000000, 0.000843870000000 ] - [ 0.000493150000000, 0.000872060000000, 1.109486310000000 ]- # 8 (Rb) - [ 1.296973880000000, -0.035102420000000, 0.000655350000000 ] - [ -0.075691700000000, 1.150063160000000, -0.000843870000000 ] - [ 0.000493150000000, -0.000872060000000, 1.109486310000000 ]- # 9 (Mg) - [ 1.360733040000000, 0.000000000000000, 0.000159300000000 ] - [ 0.000000000000000, 1.513937320000000, 0.000000000000000 ] - [ -0.000410440000000, 0.000000000000000, 1.947967020000000 ]- # 10 (Mg) - [ 1.360733040000000, 0.000000000000000, 0.000159300000000 ] - [ 0.000000000000000, 1.513937320000000, 0.000000000000000 ] - [ -0.000410440000000, 0.000000000000000, 1.947967020000000 ]- # 11 (Mg) - [ 1.360733040000000, 0.000000000000000, -0.000159300000000 ] - [ 0.000000000000000, 1.513937320000000, 0.000000000000000 ] - [ 0.000410440000000, 0.000000000000000, 1.947967020000000 ]- # 12 (Mg) - [ 1.360733040000000, 0.000000000000000, -0.000159300000000 ] - [ 0.000000000000000, 1.513937320000000, 0.000000000000000 ] - [ 0.000410440000000, 0.000000000000000, 1.947967020000000 ]- # 13 (O) - [ -1.977340400000000, 0.174654860000000, -0.000116190000000 ] - [ 0.214233790000000, -1.907031820000000, 0.001127010000000 ] - [ 0.000351640000000, 0.000074220000000, -2.083469810000000 ]- # 14 (O) - [ -1.977340400000001, -0.174654860000000, -0.000116190000000 ] - [ -0.214233790000000, -1.907031820000000, -0.001127010000000 ] - [ 0.000351640000000, -0.000074220000000, -2.083469810000000 ]- # 15 (O) - [ -1.977340400000001, 0.174654860000000, 0.000116190000000 ] - [ 0.214233790000000, -1.907031820000000, -0.001127010000000 ] - [ -0.000351640000000, -0.000074220000000, -2.083469810000000 ]- # 16 (O) - [ -1.977340400000001, -0.174654860000000, 0.000116190000000 ] - [ -0.214233790000000, -1.907031820000000, 0.001127010000000 ] - [ -0.000351640000000, 0.000074220000000, -2.083469810000000 ]- # 17 (O) - [ -1.977340400000001, -0.174654860000000, 0.000116190000000 ] - [ -0.214233790000000, -1.907031820000000, 0.001127010000000 ] - [ -0.000351640000000, 0.000074220000000, -2.083469810000000 ]- # 18 (O) - [ -1.977340400000001, 0.174654860000000, 0.000116190000000 ] - [ 0.214233790000000, -1.907031820000000, -0.001127010000000 ] - [ -0.000351640000000, -0.000074220000000, -2.083469810000000 ]- # 19 (O) - [ -1.977340400000001, -0.174654860000000, -0.000116190000000 ] - [ -0.214233790000000, -1.907031820000000, -0.001127010000000 ] - [ 0.000351640000000, -0.000074220000000, -2.083469810000000 ]- # 20 (O) - [ -1.977340400000001, 0.174654860000000, -0.000116190000000 ] - [ 0.214233790000000, -1.907031820000000, 0.001127010000000 ] - [ 0.000351640000000, 0.000074220000000, -2.083469810000000 ]dielectric_constant: - [ 3.227913500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.281708630000000, 0.000000000000000 ] - 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